<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:m="http://www.iochem-bd.org/dictionary/molcas/"
        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="molcas.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:programVersion">
                  <scalar dataType="xsd:string">8.0</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Molcas</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string">service pack 1</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Wed Jan 20 16:06:02 2016</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <map id="copy.0"/>
            </parameterList>
            <molecule id="initialization.0">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.000174"
                        y3="0.0000"
                        z3="-4.487872">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.00003"
                        y3="0.0000"
                        z3="0.988744">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.000042"
                        y3="1.219344"
                        z3="0.244466">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.000049"
                        y3="1.215015"
                        z3="-1.150224">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="0.000041"
                        y3="-1.219344"
                        z3="0.244466">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00005"
                        y3="-1.215015"
                        z3="-1.150224">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="0.000032"
                        y3="0.0000"
                        z3="-1.880002">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.000064"
                        y3="0.0000"
                        z3="-3.311783">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.000056"
                        y3="2.172503"
                        z3="-1.694818">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="0.000022"
                        y3="2.188601"
                        z3="0.762403">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="0.000061"
                        y3="-2.172503"
                        z3="-1.694818">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="0.000017"
                        y3="-2.188601"
                        z3="0.762403">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a13"
                        x3="0.000004"
                        y3="0.0000"
                        z3="2.588744">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="0.69296"
                        y3="-1.200251"
                        z3="3.078755">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="0.883213"
                        y3="-1.099338"
                        z3="4.126858">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="0.079778"
                        y3="-2.06049"
                        z3="2.908767">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="1.620284"
                        y3="-1.314574"
                        z3="2.557314">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="0.692961"
                        y3="1.20025"
                        z3="3.078755">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="0.094893"
                        y3="2.064431"
                        z3="2.877743">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="0.852584"
                        y3="1.114395"
                        z3="4.133292">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="1.635803"
                        y3="1.295574"
                        z3="2.581904">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 N 2">
                  <atomArray count="9 10 2" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1097</scalar>
               </property>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module dictRef="cc:userDefinedModule" id="m:inputlines">
                  <scalar dataType="xsd:string" dictRef="m:inputline">&amp;GATEWAY</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">coord=dmabn.xyz</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">basis=6-31G*</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&gt; DO WHILE</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&amp;SEWARD</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&amp;SCF ; KSDFT = B3LYP</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&amp;SLAPAF</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&gt; END DO</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
               </module>
               <module cmlx:templateRef="basisset" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section">
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">7.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">7.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="3">10 4 1</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="3">10 4 1</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="1">s</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="1">4</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="1">2</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">7.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">7.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="3">10 4 1</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="3">10 4 1</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="1">s</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="1">4</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="1">2</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="3">10 4 1</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="1">s</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="1">4</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="1">2</array>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="module" id="GATEWAY">
                  <module cmlx:templateRef="symmetry">
                     <module cmlx:templateRef="charactertable">
                        <list dictRef="m:symelemexample">
                           <scalar dataType="xsd:string" dictRef="m:symelemexample">x, y, xy, Rz, z, xz, Ry, yz, Rx, I</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="m:symmelemdesc">C1</scalar>
                        <array dataType="xsd:string" dictRef="m:symmelementrow" size="1">E</array>
                        <array dataType="xsd:string" dictRef="m:irreductiblerepcol" size="1">a</array>
                        <matrix cols="1" dataType="xsd:integer" dictRef="m:characters" rows="1">1</matrix>
                     </module>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <molecule id="molecule">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.000174"
                                 y3="0.0000"
                                 z3="-4.487872">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.00003"
                                 y3="0.0000"
                                 z3="0.988744">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.000042"
                                 y3="1.219344"
                                 z3="0.244466">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.000049"
                                 y3="1.215015"
                                 z3="-1.150224">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.000041"
                                 y3="-1.219344"
                                 z3="0.244466">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.00005"
                                 y3="-1.215015"
                                 z3="-1.150224">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000032"
                                 y3="0.0000"
                                 z3="-1.880002">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.000064"
                                 y3="0.0000"
                                 z3="-3.311783">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.000056"
                                 y3="2.172503"
                                 z3="-1.694818">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.000022"
                                 y3="2.188601"
                                 z3="0.762403">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.000061"
                                 y3="-2.172503"
                                 z3="-1.694818">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.000017"
                                 y3="-2.188601"
                                 z3="0.762403">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="0.000004"
                                 y3="0.0000"
                                 z3="2.588744">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.69296"
                                 y3="-1.200251"
                                 z3="3.078755">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.883213"
                                 y3="-1.099338"
                                 z3="4.126858">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.079778"
                                 y3="-2.06049"
                                 z3="2.908767">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.620284"
                                 y3="-1.314574"
                                 z3="2.557314">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.692961"
                                 y3="1.20025"
                                 z3="3.078755">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.094893"
                                 y3="2.064431"
                                 z3="2.877743">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.852584"
                                 y3="1.114395"
                                 z3="4.133292">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.635803"
                                 y3="1.295574"
                                 z3="2.581904">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2">
                           <atomArray count="9 10 2" elementType="C H N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 16:06:02 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="SEWARD">
                  <module cmlx:templateRef="seward.generate">
                     <list cmlx:templateRef="seward.line">
                        <scalar dataType="xsd:string" dictRef="x:line">Multipole Moment integrals up to order  2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Kinetic Energy integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Nuclear Attraction integrals (point charge)</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">One-Electron Hamiltonian integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Two-Electron Repulsion integrals</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 16:07:18 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="SCF">
                  <module cmlx:templateRef="coordinates">
                     <molecule id="molecule">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.00017425"
                                 y3="0.0000"
                                 z3="-4.4878718">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.00002955"
                                 y3="0.0000"
                                 z3="0.9887441">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.00004205"
                                 y3="1.2193436"
                                 z3="0.2444661">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.00004915"
                                 y3="1.2150153"
                                 z3="-1.1502243">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.00004115"
                                 y3="-1.2193436"
                                 z3="0.2444661">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.00005015"
                                 y3="-1.2150153"
                                 z3="-1.1502243">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.00003235"
                                 y3="0.0000"
                                 z3="-1.880002">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.00006365"
                                 y3="0.0000"
                                 z3="-3.311783">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.00005565"
                                 y3="2.1725029"
                                 z3="-1.6948184">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.00002205"
                                 y3="2.1886011"
                                 z3="0.7624026">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.00006095"
                                 y3="-2.1725029"
                                 z3="-1.6948184">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.00001705"
                                 y3="-2.1886011"
                                 z3="0.7624026">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="0.00000365"
                                 y3="0.0000"
                                 z3="2.5887441">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.69295969"
                                 y3="-1.20025054"
                                 z3="3.07875488">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.88321339"
                                 y3="-1.09933846"
                                 z3="4.12685806">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.07977834"
                                 y3="-2.0604904"
                                 z3="2.90876657">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.62028373"
                                 y3="-1.31457415"
                                 z3="2.55731434">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.69296088"
                                 y3="1.20024985"
                                 z3="3.07875488">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.09489284"
                                 y3="2.06443086"
                                 z3="2.87774294">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.85258368"
                                 y3="1.1143952"
                                 z3="4.13329248">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.63580339"
                                 y3="1.29557437"
                                 z3="2.58190356">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2">
                           <atomArray count="9 10 2" elementType="C H N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="orbital.specs">
                     <array dataType="xsd:integer" dictRef="m:symserial" size="1">1</array>
                     <array dataType="xsd:string" dictRef="m:symlabel" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="m:frozenorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:occuporb" size="1">39</array>
                     <array dataType="xsd:integer" dictRef="m:secondaryorb" size="1">146</array>
                     <array dataType="xsd:integer" dictRef="m:deletedorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:orbno" size="1">185</array>
                     <array dataType="xsd:integer" dictRef="m:basisno" size="1">185</array>
                  </module>
                  <module cmlx:templateRef="scf-ksdft">
                     <scalar dataType="xsd:string" dictRef="m:program">KS-DFT</scalar>
                     <scalar dataType="xsd:double" dictRef="m:scfener">-458.4340011944</scalar>
                     <scalar dataType="xsd:double" dictRef="m:oneelectener">-1739.3899356075</scalar>
                     <scalar dataType="xsd:double" dictRef="m:twoelectener">742.0874406436</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">538.8684937696</scalar>
                     <scalar dataType="xsd:double" dictRef="m:kineticener">453.6696436690</scalar>
                     <scalar dataType="xsd:double" dictRef="m:virial">1.0105018213</scalar>
                     <scalar dataType="xsd:double" dictRef="m:spinsplusone">0.0000000000</scalar>
                     <scalar dataType="xsd:double" dictRef="m:spin">0.0000000000</scalar>
                     <scalar dataType="xsd:double" dictRef="m:matrixdensityelem">0.0000000000</scalar>
                     <scalar dataType="xsd:double" dictRef="m:matrixfockelement">0.0000007119</scalar>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 16:16:41 2016</scalar>
                  </module>
                  <module dictRef="mulliken">
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="mulliken.charges">
                           <scalar dataType="xsd:double" dictRef="m:electcharge">78.000000</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:charge">-0.000000</scalar>
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="m:center"
                                  size="21">N1|C2|C3|C4|C5|C6|C7|C8|H9|H10|H11|H12|N13|C14|H15|H16|H17|C18|H19|H20|H21</array>
                           <array dataType="xsd:string" dictRef="m:basis" size="15">1s 2s 2px 2pz 2py *s *px *pz *py *200 *110 *101 *020 *011 *002</array>
                           <array dataType="xsd:double" dictRef="m:totalmulliken" size="21">7.4851 5.7279 6.1822 6.1422 6.1821 6.1421 5.8755 5.7612 0.8390 0.8538 0.8390 0.8536 7.4473 6.3113 0.8391 0.8326 0.8513 6.3113 0.8328 0.8387 0.8517</array>
                           <array dataType="xsd:double" dictRef="m:nminuse" size="21">-0.4851 0.2721 -0.1822 -0.1422 -0.1821 -0.1421 0.1245 0.2388 0.1610 0.1462 0.1610 0.1464 -0.4473 -0.3113 0.1609 0.1674 0.1487 -0.3113 0.1672 0.1613 0.1483</array>
                           <matrix cols="21" dataType="xsd:double" dictRef="m:values" rows="15">1.9928 1.9920 1.9919 1.9919 1.9919 1.9919 1.9918 1.9923 0.5244 0.5268 0.5244 0.5268 1.9921 1.9919 0.5372 0.5400 0.5386 1.9919 0.5402 0.5373 0.5387 0.8489 0.7196 0.7062 0.7135 0.7061 0.7135 0.7080 0.7326 0.0000 0.0000 0.0000 0.0000 0.7816 0.6892 0.0000 0.0000 0.0000 0.6892 0.0000 0.0000 0.0000 0.6693 0.5575 0.5804 0.5538 0.5804 0.5538 0.6269 0.5894 0.0000 0.0000 0.0000 0.0000 0.9576 0.7201 0.0000 0.0000 0.0000 0.7202 0.0000 0.0000 0.0000 0.9298 0.6364 0.7508 0.7572 0.7508 0.7572 0.7037 0.8177 0.0000 0.0000 0.0000 0.0000 0.7050 0.7391 0.0000 0.0000 0.0000 0.7389 0.0000 0.0000 0.0000 0.6471 0.7673 0.7392 0.7438 0.7392 0.7438 0.7684 0.5893 0.0000 0.0000 0.0000 0.0000 0.7491 0.6773 0.0000 0.0000 0.0000 0.6771 0.0000 0.0000 0.0000 1.1264 0.4663 0.5366 0.5282 0.5371 0.5282 0.4266 0.3925 0.3146 0.3270 0.3146 0.3268 0.9780 0.5743 0.3019 0.2926 0.3127 0.5745 0.2926 0.3015 0.3131 0.4215 0.3787 0.4464 0.4143 0.4464 0.4144 0.4225 0.3508 0.0000 0.0000 0.0000 0.0000 0.5998 0.3068 0.0000 0.0000 0.0000 0.3064 0.0000 0.0000 0.0000 0.4676 0.0909 0.2010 0.2032 0.2000 0.2031 0.1188 -0.0534 0.0000 0.0000 0.0000 0.0000 0.3940 0.3250 0.0000 0.0000 0.0000 0.3255 0.0000 0.0000 0.0000 0.4065 0.1067 0.2209 0.2262 0.2214 0.2261 0.1016 0.3579 0.0000 0.0000 0.0000 0.0000 0.2894 0.2447 0.0000 0.0000 0.0000 0.2447 0.0000 0.0000 0.0000 -0.0203 -0.0241 -0.0245 -0.0247 -0.0245 -0.0247 -0.0240 -0.0274 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0040 0.0000 0.0000 0.0000 0.0044 0.0000 0.0000 0.0000 0.0000 0.0057 0.0027 0.0031 0.0027 0.0031 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.0139 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0129 0.0080 0.0049 0.0058 0.0049 0.0058 0.0049 0.0160 0.0000 0.0000 0.0000 0.0000 0.0047 0.0068 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 -0.0197 0.0023 0.0097 0.0091 0.0097 0.0091 0.0022 -0.0267 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0040 0.0000 0.0000 0.0000 0.0041 0.0000 0.0000 0.0000 0.0133 0.0138 0.0131 0.0136 0.0131 0.0136 0.0133 0.0129 0.0000 0.0000 0.0000 0.0000 0.0057 0.0055 0.0000 0.0000 0.0000 0.0056 0.0000 0.0000 0.0000 -0.0111 0.0069 0.0031 0.0033 0.0031 0.0033 0.0049 0.0173 0.0000 0.0000 0.0000 0.0000 0.0027 0.0086 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 0.0000</matrix>
                        </module>
                     </module>
                  </module>
                  <module dictRef="properties">
                     <module cmlx:templateRef="properties">
                        <module cmlx:templateRef="mol.props">
                           <scalar dataType="xsd:double" dictRef="cc:charge">-0.0000</scalar>
                           <list cmlx:templateRef="dipole">
                              <array dataType="xsd:double" dictRef="m:dipole" size="3">1.1555 0.0006 5.3798</array>
                              <scalar dataType="xsd:double" dictRef="m:total">5.5025</scalar>
                              <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
                           </list>
                           <list cmlx:templateRef="quadrupole">
                              <array dataType="xsd:double" dictRef="m:quadvalue" size="6">-67.6839 -0.0019 3.1656 -56.3803 0.0007 -83.1187</array>
                              <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.1495 -0.0000 -0.0508</array>
                              <array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">2.0656 -0.0028 4.7485 19.0210 0.0010 -21.0866</array>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="SLAPAF">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.8061E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1465E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1560E+00</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.5159E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 16:20:12 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1292E+00</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.9484E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2872E+00</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.3177E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 16:31:34 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2457E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.4686E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3935E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1246E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 16:43:43 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.6440E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.2449E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1168E+00</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.6932E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 16:54:18 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.8342E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1481E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1429E+00</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.3989E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 17:04:54 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.9889E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1694E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1599E+00</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.6671E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 17:15:55 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.4607E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1653E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.8483E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.6970E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 17:26:54 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3466E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8701E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.6727E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.3112E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 17:37:25 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2054E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.2527E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3457E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1181E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 17:47:57 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3023E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.4185E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.5789E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1842E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 17:57:29 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2772E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.5308E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.5831E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.2004E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 18:06:54 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1862E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.3802E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3514E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.9662E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 18:16:28 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1252E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1680E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2155E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.4996E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 18:26:01 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.9077E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1504E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1595E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.4481E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 18:34:36 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.6906E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1461E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1196E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.3584E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 18:43:13 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.5388E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1115E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1001E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.2749E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 18:51:51 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.4101E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.9620E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.7863E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.2111E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 19:00:27 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3215E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.9612E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.6512E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.2026E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 19:09:05 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2522E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.9115E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.5351E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.2028E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 19:16:42 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2059E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8960E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.4383E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1997E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 19:24:21 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1949E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8721E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.4099E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1947E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 19:32:00 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1679E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8517E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3467E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1881E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 19:39:37 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1219E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8360E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2554E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1806E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 19:47:14 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1150E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8713E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2339E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1778E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 19:54:52 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1396E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8720E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2894E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1721E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 20:02:29 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1322E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8781E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2555E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1709E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 20:10:08 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1993E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8276E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3367E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1612E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 20:17:47 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.4440E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.7788E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.9050E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1750E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 20:25:27 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1632E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1694E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.3328E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.5404E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 20:34:58 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1630E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.9469E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.5148E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.4072E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 20:44:02 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2832E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.5946E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.6582E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1898E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 20:53:37 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1167E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.1184E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.2829E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.4868E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 21:04:10 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.5527E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8806E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1133E-01</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.2020E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 21:13:44 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="slapaf">
                  <module cmlx:templateRef="energy.statistics">
                     <list cmlx:templateRef="RMS">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.5559E-03</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.5619E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                     <list cmlx:templateRef="Max">
                        <scalar dataType="xsd:double" dictRef="m:cartesianval">0.1227E-02</scalar>
                        <scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                        <scalar dataType="xsd:double" dictRef="m:gradval">0.8645E-04</scalar>
                        <scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
                        <scalar dataType="xsd:string" dictRef="m:converged">Yes</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 21:22:20 2016</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="SEWARD" role="last_energy">
                  <module cmlx:templateRef="seward.generate">
                     <list cmlx:templateRef="seward.line">
                        <scalar dataType="xsd:string" dictRef="x:line">Multipole Moment integrals up to order  2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Kinetic Energy integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Nuclear Attraction integrals (point charge)</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">One-Electron Hamiltonian integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Two-Electron Repulsion integrals</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="SCF" role="last_energy">
                  <module cmlx:templateRef="coordinates">
                     <molecule id="molecule">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.36551432"
                                 y3="-0.00054913"
                                 z3="-4.43335255">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.30631447"
                                 y3="0.00003206"
                                 z3="0.96073277">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.22273975"
                                 y3="1.21160884"
                                 z3="0.22920925">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.05004241"
                                 y3="1.20702221"
                                 z3="-1.14556283">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2218311"
                                 y3="-1.21171979"
                                 z3="0.22960574">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.04909069"
                                 y3="-1.20745645"
                                 z3="-1.14516575">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.04306006"
                                 y3="-0.00030181"
                                 z3="-1.85969743">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.22024427"
                                 y3="-0.00045917"
                                 z3="-3.27764604">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.01270212"
                                 y3="2.1496745"
                                 z3="-1.6804784">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.29386759"
                                 y3="2.16443587"
                                 z3="0.73894425">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.01431416"
                                 y3="-2.15023917"
                                 z3="-1.67977207">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.29257316"
                                 y3="-2.16443338"
                                 z3="0.73961617">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="0.46019915"
                                 y3="0.00027075"
                                 z3="2.3303943">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.62967715"
                                 y3="-1.25501621"
                                 z3="3.04414885">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.71210714"
                                 y3="-1.05045935"
                                 z3="4.11261386">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.23213695"
                                 y3="-1.9184983"
                                 z3="2.89635095">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.53444096"
                                 y3="-1.79530285"
                                 z3="2.72856203">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.63448201"
                                 y3="1.25554393"
                                 z3="3.04304387">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.22654459"
                                 y3="1.92076588"
                                 z3="2.8982426">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.7206705"
                                 y3="1.05124377"
                                 z3="4.11125695">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.53912217"
                                 y3="1.79383453"
                                 z3="2.72382459">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2">
                           <atomArray count="9 10 2" elementType="C H N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="orbital.specs">
                     <array dataType="xsd:integer" dictRef="m:symserial" size="1">1</array>
                     <array dataType="xsd:string" dictRef="m:symlabel" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="m:frozenorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:occuporb" size="1">39</array>
                     <array dataType="xsd:integer" dictRef="m:secondaryorb" size="1">146</array>
                     <array dataType="xsd:integer" dictRef="m:deletedorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:orbno" size="1">185</array>
                     <array dataType="xsd:integer" dictRef="m:basisno" size="1">185</array>
                  </module>
                  <module cmlx:templateRef="scf-ksdft">
                     <scalar dataType="xsd:string" dictRef="m:program">KS-DFT</scalar>
                     <scalar dataType="xsd:double" dictRef="m:scfener">-458.4634902668</scalar>
                     <scalar dataType="xsd:double" dictRef="m:oneelectener">-1753.9367824143</scalar>
                     <scalar dataType="xsd:double" dictRef="m:twoelectener">749.4120169145</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">546.0612752331</scalar>
                     <scalar dataType="xsd:double" dictRef="m:kineticener">454.0122267030</scalar>
                     <scalar dataType="xsd:double" dictRef="m:virial">1.0098042813</scalar>
                     <scalar dataType="xsd:double" dictRef="m:spinsplusone">0.0000000000</scalar>
                     <scalar dataType="xsd:double" dictRef="m:spin">0.0000000000</scalar>
                     <scalar dataType="xsd:double" dictRef="m:matrixdensityelem">0.0000000000</scalar>
                     <scalar dataType="xsd:double" dictRef="m:matrixfockelement">0.0000068219</scalar>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Wed Jan 20 21:26:25 2016</scalar>
                  </module>
                  <module dictRef="mulliken">
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="mulliken.charges">
                           <scalar dataType="xsd:double" dictRef="m:electcharge">78.000000</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:charge">-0.000000</scalar>
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="m:center"
                                  size="21">N1|C2|C3|C4|C5|C6|C7|C8|H9|H10|H11|H12|N13|C14|H15|H16|H17|C18|H19|H20|H21</array>
                           <array dataType="xsd:string" dictRef="m:basis" size="15">1s 2s 2px 2pz 2py *s *px *pz *py *200 *110 *101 *020 *011 *002</array>
                           <array dataType="xsd:double" dictRef="m:totalmulliken" size="21">7.4919 5.6168 6.1990 6.1467 6.1991 6.1467 5.8741 5.7798 0.8480 0.8644 0.8480 0.8644 7.4740 6.3161 0.8384 0.8321 0.8369 6.3161 0.8322 0.8385 0.8368</array>
                           <array dataType="xsd:double" dictRef="m:nminuse" size="21">-0.4919 0.3832 -0.1990 -0.1467 -0.1991 -0.1467 0.1259 0.2202 0.1520 0.1356 0.1520 0.1356 -0.4740 -0.3161 0.1616 0.1679 0.1631 -0.3161 0.1678 0.1615 0.1632</array>
                           <matrix cols="21" dataType="xsd:double" dictRef="m:values" rows="15">1.9928 1.9919 1.9918 1.9919 1.9918 1.9919 1.9918 1.9923 0.5314 0.5341 0.5314 0.5340 1.9915 1.9918 0.5305 0.5287 0.5277 1.9918 0.5287 0.5305 0.5277 0.8443 0.7215 0.7023 0.7144 0.7023 0.7144 0.7046 0.7310 0.0000 0.0000 0.0000 0.0000 0.7515 0.6836 0.0000 0.0000 0.0000 0.6836 0.0000 0.0000 0.0000 0.6828 0.5709 0.6078 0.5547 0.6078 0.5547 0.6477 0.5937 0.0000 0.0000 0.0000 0.0000 1.0090 0.7379 0.0000 0.0000 0.0000 0.7378 0.0000 0.0000 0.0000 0.9327 0.6984 0.7545 0.7624 0.7545 0.7624 0.7025 0.8188 0.0000 0.0000 0.0000 0.0000 0.7839 0.7117 0.0000 0.0000 0.0000 0.7118 0.0000 0.0000 0.0000 0.6473 0.7876 0.7374 0.7521 0.7373 0.7522 0.7704 0.5910 0.0000 0.0000 0.0000 0.0000 0.7661 0.6627 0.0000 0.0000 0.0000 0.6627 0.0000 0.0000 0.0000 1.1078 0.3691 0.5098 0.5250 0.5098 0.5250 0.4150 0.3898 0.3166 0.3303 0.3166 0.3304 0.8721 0.5876 0.3080 0.3034 0.3092 0.5876 0.3034 0.3080 0.3091 0.4280 0.3561 0.4658 0.4074 0.4658 0.4074 0.4273 0.3436 0.0000 0.0000 0.0000 0.0000 0.6442 0.3528 0.0000 0.0000 0.0000 0.3527 0.0000 0.0000 0.0000 0.4742 0.0165 0.2170 0.2095 0.2170 0.2095 0.1150 -0.0312 0.0000 0.0000 0.0000 0.0000 0.3461 0.3111 0.0000 0.0000 0.0000 0.3112 0.0000 0.0000 0.0000 0.4060 0.0828 0.2031 0.2180 0.2031 0.2181 0.0925 0.3574 0.0000 0.0000 0.0000 0.0000 0.3004 0.2338 0.0000 0.0000 0.0000 0.2338 0.0000 0.0000 0.0000 -0.0200 -0.0252 -0.0240 -0.0244 -0.0240 -0.0244 -0.0236 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0039 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 0.0000 0.0002 0.0062 0.0028 0.0034 0.0028 0.0034 0.0062 0.0003 0.0000 0.0000 0.0000 0.0000 0.0054 0.0181 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 0.0000 0.0129 0.0156 0.0048 0.0065 0.0048 0.0065 0.0050 0.0168 0.0000 0.0000 0.0000 0.0000 0.0057 0.0028 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 -0.0195 0.0025 0.0095 0.0093 0.0095 0.0093 0.0022 -0.0268 0.0000 0.0000 0.0000 0.0000 0.0050 0.0021 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 0.0133 0.0154 0.0135 0.0136 0.0135 0.0136 0.0134 0.0131 0.0000 0.0000 0.0000 0.0000 0.0115 0.0095 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 -0.0110 0.0074 0.0029 0.0026 0.0030 0.0026 0.0042 0.0166 0.0000 0.0000 0.0000 0.0000 0.0069 0.0067 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 0.0000</matrix>
                        </module>
                     </module>
                  </module>
                  <module dictRef="properties">
                     <module cmlx:templateRef="properties">
                        <module cmlx:templateRef="mol.props">
                           <scalar dataType="xsd:double" dictRef="cc:charge">-0.0000</scalar>
                           <list cmlx:templateRef="dipole">
                              <array dataType="xsd:double" dictRef="m:dipole" size="3">1.0609 0.0007 7.5230</array>
                              <scalar dataType="xsd:double" dictRef="m:total">7.5974</scalar>
                              <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
                           </list>
                           <list cmlx:templateRef="quadrupole">
                              <array dataType="xsd:double" dictRef="m:quadvalue" size="6">-67.2849 0.0085 -1.2898 -57.0212 -0.0037 -79.2209</array>
                              <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.1929 -0.0001 -0.0738</array>
                              <array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">0.8361 0.0128 -1.9348 16.2317 -0.0055 -17.0678</array>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="m:module">
                  <array dataType="xsd:string" delimiter="|" size="214">auto|gateway|GATEWAY|auto|SEWARD|scf|SCF|slapaf|alaska|ALASKA|slapaf|SLAPAF|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|last_energy|Last_Energy|SEWARD|SCF</array>
               </property>
            </propertyList>
            <molecule id="finalization.2">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.36551432"
                        y3="-0.00054913"
                        z3="-4.43335255">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.30631447"
                        y3="0.00003206"
                        z3="0.96073277">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.22273975"
                        y3="1.21160884"
                        z3="0.22920925">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.05004241"
                        y3="1.20702221"
                        z3="-1.14556283">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2218311"
                        y3="-1.21171979"
                        z3="0.22960574">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04909069"
                        y3="-1.20745645"
                        z3="-1.14516575">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.04306006"
                        y3="-0.00030181"
                        z3="-1.85969743">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.22024427"
                        y3="-0.00045917"
                        z3="-3.27764604">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.01270212"
                        y3="2.1496745"
                        z3="-1.6804784">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="0.29386759"
                        y3="2.16443587"
                        z3="0.73894425">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.01431416"
                        y3="-2.15023917"
                        z3="-1.67977207">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="0.29257316"
                        y3="-2.16443338"
                        z3="0.73961617">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a13"
                        x3="0.46019915"
                        y3="0.00027075"
                        z3="2.3303943">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="0.62967715"
                        y3="-1.25501621"
                        z3="3.04414885">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="0.71210714"
                        y3="-1.05045935"
                        z3="4.11261386">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.23213695"
                        y3="-1.9184983"
                        z3="2.89635095">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="1.53444096"
                        y3="-1.79530285"
                        z3="2.72856203">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="0.63448201"
                        y3="1.25554393"
                        z3="3.04304387">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.22654459"
                        y3="1.92076588"
                        z3="2.8982426">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7206705"
                        y3="1.05124377"
                        z3="4.11125695">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="1.53912217"
                        y3="1.79383453"
                        z3="2.72382459">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 N 2">
                  <atomArray count="9 10 2" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1097</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
