<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146541</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.3766"
                        y3="0.0391"
                        z3="-0.4763"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.2429"
                        y3="0.3491"
                        z3="-1.9536"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.5085"
                        y3="0.4632"
                        z3="-0.0353"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9509"
                        y3="-1.5092"
                        z3="-0.1768"/>
                  <atom elementType="N" id="a5" x3="1.3853" y3="1.1310" z3="0.3127"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.2072"
                        y3="0.1226"
                        z3="0.2959"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1518"
                        y3="-2.6287"
                        z3="-0.6803"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4845"
                        y3="-1.8582"
                        z3="1.1401"/>
                  <atom elementType="C" id="a9" x3="0.9763" y3="2.5406" z3="0.2931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8165"
                        y3="1.0644"
                        z3="-0.0078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3138"
                        y3="-0.1008"
                        z3="1.7313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3551"
                        y3="0.3870"
                        z3="-0.4429"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.7222"
                        y3="-3.5638"
                        z3="-0.6658"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.1339"
                        y3="-2.4481"
                        z3="-1.7216"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.7641"
                        y3="-2.7633"
                        z3="-0.0960"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.1351"
                        y3="-2.7370"
                        z3="1.0660"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6862"
                        y3="-2.0879"
                        z3="1.8521"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0903"
                        y3="-1.0634"
                        z3="1.5791"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6011"
                        y3="3.1457"
                        z3="0.9588"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0534"
                        y3="2.6416"
                        z3="0.6496"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0267"
                        y3="2.9556"
                        z3="-0.7190"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2018"
                        y3="0.0429"
                        z3="0.0311"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4048"
                        y3="1.6503"
                        z3="0.7067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0088"
                        y3="1.4435"
                        z3="-1.0176"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1593"
                        y3="0.4611"
                        z3="2.1384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.3973"
                        y3="0.2180"
                        z3="2.2308"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4897"
                        y3="-1.1658"
                        z3="1.9018"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.1303"
                        y3="0.5320"
                        z3="-1.5095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C 6 H 16 N 3 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.0568609999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H16N3O2P/c1-7(2)12(11,8(3)4)9(5)6-10/h6H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.1,11.1,12.4/rA:28P4O1O1NNNCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s5;s5;s6;s3s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21369.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000146541.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146541</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">31 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 4 5 6 12 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.5154 1.6783 1.6829 1.764 1.2257 1.4647 1.4631 1.4679 1.4682 1.4566 1.3905 1.0954 1.0948 1.0947 1.0959 1.0941 1.0915 1.0953 1.0943 1.095 1.0924 1.0954 1.0956 1.0938 1.0914 1.0928 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 2 4 4 5 1 1 7 1 1 9 1 1 11 4 4 4 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 5 6 5 6 6 7 8 8 9 10 10 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">113.1337 112.1603 109.7462 108.0463 105.8299 107.5899 117.1986 120.3621 109.0295 116.7301 116.9047 108.196 119.3299 121.173 119.4951 111.3347 110.0752 111.5279 106.8158 108.8826 108.0362 110.2989 111.6979 112.999 107.9877 106.3561 107.2237 111.313 110.2708 111.3125 106.724 109.0335 108.0245 112.2384 110.9094 110.8917 106.708 107.125 108.7745 110.1553 110.1673 108.3608 109.1922 108.5516 110.3917 127.7339 120.447 111.819</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 10 10 10 1 1 1 9 9 9 1 1 1 12 12 12 1 1 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">7 8 7 8 7 8 9 10 9 10 9 10 11 12 11 12 11 12 13 14 15 13 14 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 25 26 27 25 26 27 3 28 3 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-60.2007 163.2551 175.0071 38.4629 59.999 -76.5452 60.7865 -69.5755 -173.8429 55.795 -59.9983 169.6397 -178.1293 2.3924 59.4822 -119.9961 -55.8382 124.6835 165.4079 47.152 -72.7508 -53.4779 -171.7338 68.3634 -158.9931 80.9043 -40.0996 61.3308 -58.7718 -179.7757 170.9978 52.7443 -67.1338 -54.6667 -172.9202 67.2017 -48.231 -167.4864 71.5426 177.524 58.2686 -62.7025 150.5278 30.0063 -90.8578 -29.985 -150.5066 88.6293 179.484 -0.3623 0.0066 -179.8398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5655 LenP2D= 18755.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 160 RedAO= T EigKep= 3.09D-03 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 137</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00106 0.00231 0.00270 0.00635 0.00799 0.00873 0.01014 0.01319 0.01467 0.01828 0.01929 0.02017 0.07139 0.07209 0.07268 0.07302 0.07409 0.07450 0.07520 0.07544 0.07544 0.07824 0.08168 0.09145 0.09369 0.10164 0.14299 0.15596 0.15818 0.15949 0.15966 0.15988 0.16001 0.16006 0.16014 0.16026 0.16043 0.16085 0.16119 0.16263 0.16517 0.16668 0.16901 0.19533 0.20928 0.21981 0.22682 0.23407 0.24721 0.25360 0.27564 0.29538 0.33381 0.33781 0.34150 0.34174 0.34199 0.34202 0.34210 0.34255 0.34272 0.34322 0.34406 0.34423 0.34541 0.34603 0.34695 0.34774 0.35090 0.36093 0.36333 0.36795 0.37404 0.38416 0.39611 0.47296 0.67558 0.92540</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.50955719D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00174954 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000164 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">3.02895 3.27756 3.31202 3.40531 2.38182 2.78683 2.77928 2.79612 2.79905 2.79352 2.65455 2.09328 2.08412 2.09592 2.09502 2.09763 2.08304 2.08979 2.08204 2.09787 2.08276 2.09023 2.09739 2.08420 2.08626 2.08789 2.09405 1.95140 2.12287 1.89670 1.78634 1.93434 1.76039 2.06856 2.16972 2.03308 2.08165 2.05308 1.98309 2.11667 2.07830 2.08425 1.91843 1.90713 1.94632 1.89272 1.89452 1.90389 1.91911 1.94792 1.92355 1.88297 1.88870 1.90015 1.89866 1.93044 1.95781 1.89158 1.89236 1.89155 1.92262 1.90464 1.95437 1.89501 1.89186 1.89425 1.86992 1.93636 1.93837 1.91645 1.89655 1.90553 2.15708 2.16690 1.95920 -0.32524 2.98712 -2.62467 0.68769 1.79379 -1.17704 1.30264 -1.21559 -2.78919 0.97577 -0.79300 2.97195 2.96451 -0.08103 0.81361 -2.23194 -1.06820 2.16944 2.25531 0.18023 -1.92593 -1.04376 -3.11883 1.05820 -2.29512 1.89911 -0.21447 1.01408 -1.07487 3.09474 2.69354 0.61786 -1.49626 -1.04786 -3.12355 1.04553 -0.54443 -2.62330 1.56232 -3.09668 1.10763 -0.98993 3.07872 0.98699 -1.13574 -0.15924 -2.25097 1.90948 3.08702 -0.05551 0.03967 -3.10287</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">0.00003 0.00006 0.00011 -0.00001 0.00001 -0.00004 -0.00007 0.00001 -0.00002 0.00000 -0.00008 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00008 -0.00005 -0.00001 0.00003 -0.00023 0.00015 -0.00005 0.00013 0.00013 0.00004 -0.00014 0.00004 -0.00019 0.00009 0.00013 0.00015 0.00002 -0.00009 -0.00013 0.00000 0.00004 0.00018 -0.00011 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00005 0.00000 -0.00004 -0.00004 0.00001 -0.00009 0.00017 -0.00011 -0.00012 0.00019 -0.00004 0.00002 -0.00003 0.00001 -0.00030 -0.00182 -0.00031 -0.00184 -0.00042 -0.00194 0.00054 0.00063 0.00065 0.00074 0.00046 0.00056 -0.00104 -0.00138 -0.00099 -0.00133 -0.00102 -0.00136 -0.00150 -0.00145 -0.00146 -0.00010 -0.00004 -0.00005 0.00231 0.00232 0.00240 0.00083 0.00084 0.00092 -0.00013 -0.00010 -0.00013 -0.00028 -0.00025 -0.00028 0.00016 0.00017 0.00012 0.00024 0.00025 0.00021 0.00340 0.00350 0.00351 0.00373 0.00384 0.00385 0.00029 0.00040 -0.00002 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">-0.00002 -0.00013 0.00003 -0.00008 0.00003 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00008 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00006 0.00012 -0.00003 0.00001 -0.00007 -0.00011 0.00008 0.00013 -0.00011 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00007 -0.00001 -0.00003 0.00000 0.00008 -0.00011 0.00000 0.00001 0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00007 0.00002 0.00002 0.00007 -0.00002 -0.00005 0.00025 -0.00048 0.00005 -0.00067 0.00020 -0.00053 -0.00007 0.00004 0.00010 0.00022 -0.00001 0.00010 0.00004 0.00002 0.00003 0.00001 0.00010 0.00008 -0.00052 -0.00057 -0.00057 0.00018 0.00013 0.00013 0.00130 0.00130 0.00140 0.00057 0.00057 0.00068 0.00009 0.00008 0.00010 0.00000 -0.00001 0.00001 0.00021 0.00021 0.00021 0.00030 0.00031 0.00031 -0.00007 0.00001 -0.00005 -0.00005 0.00003 -0.00003 -0.00001 -0.00007 -0.00003 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">0.00001 -0.00007 0.00013 -0.00009 0.00004 -0.00004 -0.00008 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00014 0.00007 -0.00005 0.00004 -0.00030 0.00005 0.00003 0.00026 0.00002 0.00003 -0.00014 -0.00001 -0.00019 0.00009 0.00013 0.00019 0.00008 -0.00015 -0.00014 -0.00002 0.00004 0.00026 -0.00022 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00004 -0.00004 0.00002 -0.00011 0.00021 -0.00009 -0.00020 0.00021 -0.00002 0.00009 -0.00005 -0.00004 -0.00005 -0.00230 -0.00026 -0.00251 -0.00023 -0.00248 0.00047 0.00068 0.00075 0.00096 0.00046 0.00066 -0.00101 -0.00136 -0.00096 -0.00131 -0.00092 -0.00128 -0.00202 -0.00201 -0.00202 0.00008 0.00009 0.00008 0.00361 0.00362 0.00380 0.00140 0.00141 0.00159 -0.00003 -0.00002 -0.00003 -0.00028 -0.00026 -0.00027 0.00037 0.00038 0.00034 0.00054 0.00056 0.00051 0.00333 0.00352 0.00346 0.00369 0.00387 0.00382 0.00028 0.00033 -0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">3.02895 3.27749 3.31216 3.40522 2.38186 2.78679 2.77921 2.79613 2.79907 2.79350 2.65455 2.09331 2.08412 2.09591 2.09507 2.09762 2.08303 2.08979 2.08205 2.09787 2.08277 2.09023 2.09739 2.08420 2.08631 2.08786 2.09404 1.95154 2.12293 1.89665 1.78638 1.93404 1.76043 2.06859 2.16998 2.03310 2.08168 2.05293 1.98308 2.11648 2.07839 2.08438 1.91862 1.90721 1.94616 1.89258 1.89450 1.90393 1.91937 1.94770 1.92353 1.88295 1.88874 1.90013 1.89864 1.93046 1.95782 1.89157 1.89237 1.89154 1.92265 1.90467 1.95437 1.89497 1.89182 1.89427 1.86981 1.93657 1.93827 1.91626 1.89676 1.90552 2.15717 2.16686 1.95916 -0.32529 2.98482 -2.62493 0.68518 1.79356 -1.17951 1.30311 -1.21491 -2.78843 0.97673 -0.79255 2.97261 2.96351 -0.08240 0.81265 -2.23325 -1.06912 2.16816 2.25329 0.17822 -1.92795 -1.04368 -3.11875 1.05827 -2.29151 1.90273 -0.21067 1.01548 -1.07346 3.09633 2.69351 0.61784 -1.49629 -1.04814 -3.12381 1.04525 -0.54406 -2.62292 1.56266 -3.09614 1.10819 -0.98942 3.08205 0.99051 -1.13228 -0.15556 -2.24710 1.91330 3.08731 -0.05518 0.03962 -3.10287</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000035 0.000008 0.006978 0.001749</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.476403e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 4 5 6 12 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.6029 1.7344 1.7526 1.802 1.2604 1.4747 1.4707 1.4796 1.4812 1.4783 1.4047 1.1077 1.1029 1.1091 1.1086 1.11 1.1023 1.1059 1.1018 1.1101 1.1021 1.1061 1.1099 1.1029 1.104 1.1049 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 2 4 4 5 1 1 7 1 1 9 1 1 11 4 4 4 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 5 6 5 6 6 7 8 8 9 10 10 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">111.8068 121.6313 108.6727 102.3499 110.8297 100.8629 118.5199 124.3156 116.4868 119.2698 117.6326 113.6228 121.2763 119.078 119.419 109.9178 109.2704 111.5156 108.445 108.5483 109.085 109.9571 111.6078 110.2113 107.8865 108.2148 108.8704 108.7853 110.6061 112.174 108.3797 108.4245 108.3779 110.1578 109.1276 111.9772 108.5762 108.3958 108.5327 107.1387 110.9455 111.0602 109.8048 108.6641 109.1789 123.5917 124.1543 112.254</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 10 10 10 1 1 1 9 9 9 1 1 1 12 12 12 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">7 8 7 8 7 8 9 10 9 10 9 10 11 12 11 12 11 12 13 14 15 13 14 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 25 26 27 25 26 27 3 28 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-18.6347 171.1496 -150.3827 39.4016 102.7765 -67.4393 74.636 -69.648 -159.8086 55.9074 -45.4358 170.2802 169.8541 -4.6428 46.6164 -127.8805 -61.2033 124.2998 129.2196 10.3263 -110.3474 -59.8028 -178.696 60.6302 -131.5009 108.811 -12.2881 58.1025 -61.5856 177.3153 154.3286 35.4005 -85.7291 -60.038 -178.966 59.9044 -31.1933 -150.3039 89.5143 -177.4267 63.4627 -56.7191 176.3975 56.5504 -65.0731 -9.124 -128.9711 109.4053 176.8735 -3.1804 2.2728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.3766"
                                 y3="0.0391"
                                 z3="-0.4763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.2429"
                                 y3="0.3491"
                                 z3="-1.9536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.5085"
                                 y3="0.4632"
                                 z3="-0.0353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9509"
                                 y3="-1.5092"
                                 z3="-0.1768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.3853" y3="1.1310" z3="0.3127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.2072"
                                 y3="0.1226"
                                 z3="0.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1518"
                                 y3="-2.6287"
                                 z3="-0.6803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.4845"
                                 y3="-1.8582"
                                 z3="1.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.9763" y3="2.5406" z3="0.2931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8165"
                                 y3="1.0644"
                                 z3="-0.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3138"
                                 y3="-0.1008"
                                 z3="1.7313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3551"
                                 y3="0.3870"
                                 z3="-0.4429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.7222"
                                 y3="-3.5638"
                                 z3="-0.6658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.1339"
                                 y3="-2.4481"
                                 z3="-1.7216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.7641"
                                 y3="-2.7633"
                                 z3="-0.0960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.1351"
                                 y3="-2.7370"
                                 z3="1.0660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.6862"
                                 y3="-2.0879"
                                 z3="1.8521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.0903"
                                 y3="-1.0634"
                                 z3="1.5791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.6011"
                                 y3="3.1457"
                                 z3="0.9588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.0534"
                                 y3="2.6416"
                                 z3="0.6496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.0267"
                                 y3="2.9556"
                                 z3="-0.7190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.2018"
                                 y3="0.0429"
                                 z3="0.0311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.4048"
                                 y3="1.6503"
                                 z3="0.7067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.0088"
                                 y3="1.4435"
                                 z3="-1.0176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.1593"
                                 y3="0.4611"
                                 z3="2.1384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.3973"
                                 y3="0.2180"
                                 z3="2.2308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.4897"
                                 y3="-1.1658"
                                 z3="1.9018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.1303"
                                 y3="0.5320"
                                 z3="-1.5095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 16 N 3 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.0568609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H16N3O2P/c1-7(2)12(11,8(3)4)9(5)6-10/h6H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.1,11.1,12.4/rA:28P4O1O1NNNCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s5;s5;s6;s3s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.515385 0.000000 3.932982 4.214961 0.000000 1.678319 2.666751 4.878179 0.000000 1.682927 2.655666 4.951398 2.720105 0.000000 1.763998 2.685953 2.349826 2.746564 2.781764 0.000000 2.685015 3.239890 4.834632 1.464702 4.079573 3.220171 0.000000 2.727625 3.998090 5.630321 1.463132 3.103184 3.446954 2.384033 0.000000 2.684980 3.223074 4.953470 4.077049 1.467868 3.257975 5.324375 4.508339 0.000000 2.687721 3.304725 6.353568 3.183150 1.468158 4.143595 4.603463 3.410790 2.378244 0.000000 2.783976 4.025446 2.873270 3.279223 3.288601 1.456587 3.788677 3.356852 3.780208 4.630501 0.000000 2.753967 3.005537 1.225674 3.820474 3.887809 1.390470 3.928785 4.721159 4.034590 5.233892 2.459553 0.000000 3.624395 4.147161 5.874784 2.124337 4.841313 4.270480 1.095435 2.598355 6.184477 5.122430 4.678007 5.012812 0.000000 2.827993 2.831983 4.765207 2.108253 4.388200 3.439590 1.094782 3.340139 5.493513 4.896900 4.338721 3.821858 1.758524 0.000000 3.049471 3.761883 4.236239 2.126152 4.466825 2.945903 1.094713 2.720910 5.595690 5.242114 3.275683 3.546267 1.781729 1.771744 0.000000 3.630116 4.714066 6.580605 2.110539 4.011369 4.465572 2.644763 1.095929 5.458320 4.008490 4.391706 5.674333 2.383069 3.605903 3.123507 0.000000 3.168821 4.540797 5.259838 2.126357 3.635906 3.300459 2.644068 1.094070 4.892612 4.234903 2.821907 4.543309 2.918801 3.684242 2.520839 1.771608 0.000000 2.894295 4.229422 6.023567 2.140130 2.629864 3.731850 3.363456 1.091523 3.985424 2.751936 3.540856 5.094480 3.628123 4.214152 3.720648 1.751061 1.759439 0.000000 3.634539 4.260018 5.855942 4.835333 2.126742 4.179129 6.175015 5.008541 1.095298 2.596791 4.430932 5.022620 6.959108 6.440914 6.451593 5.907860 5.387541 4.282594 0.000000 2.868023 3.481379 4.141525 4.349793 2.113119 2.793156 5.439375 4.780578 1.094338 3.340069 3.206157 3.402146 6.390526 5.615525 5.502178 5.821706 4.935705 4.380233 1.757012 0.000000 2.997917 2.988716 5.219918 4.498240 2.126538 3.747829 5.652553 5.180589 1.095040 2.699227 4.563276 4.255644 6.526724 5.617132 6.025024 6.067987 5.671277 4.750249 1.783560 1.771519 0.000000 2.870405 3.576015 6.723778 2.742041 2.136102 4.417664 4.116556 2.791627 3.355592 1.092443 4.827212 5.587685 4.431971 4.517071 4.859967 3.152255 3.766244 2.203551 3.612511 4.210951 3.711810 0.000000 3.628422 4.332197 7.053615 4.096906 2.122095 4.875774 5.551182 4.023054 2.619410 1.095393 5.136277 6.007824 6.022204 5.934300 6.124044 4.581445 4.762023 3.138974 2.356504 3.597928 3.064602 1.755386 0.000000 3.032132 3.118335 6.663415 3.695989 2.122052 4.609199 4.985883 4.228520 2.655677 1.095624 5.350344 5.497081 5.515918 5.051409 5.725494 4.751981 5.108858 3.724385 2.963994 3.686742 2.510842 1.760313 1.781233 0.000000 3.666815 4.746322 2.558382 4.349204 4.043035 2.101400 4.778401 4.433174 4.190637 5.452406 1.093770 2.589776 5.689148 5.240734 4.163638 5.460747 3.830958 4.549288 4.768558 3.377265 4.953571 5.775552 5.867126 6.134713 0.000000 2.821226 4.235121 3.856799 3.255365 2.773146 2.099733 4.108493 3.006893 3.322037 4.007023 1.091378 3.318164 4.893422 4.774823 3.799564 4.062245 2.575764 2.873126 3.766034 2.914155 4.268905 4.221713 4.339393 4.863689 1.781089 0.000000 3.254262 4.490093 3.237522 3.224132 4.008261 2.078147 3.391436 3.147296 4.733548 5.211883 1.092811 2.942401 4.151563 4.075723 2.658892 4.038119 2.363743 3.595973 5.388073 4.257612 5.494252 5.193327 5.771899 5.963878 1.775147 1.793455 0.000000 2.755903 2.421313 2.019266 3.928916 4.004829 2.068621 3.985672 5.079391 4.115192 5.197055 3.401455 1.099634 5.062032 3.593271 3.837120 5.959295 5.108513 5.467926 5.181436 3.664101 4.057755 5.571710 6.066257 5.242437 3.648704 4.134214 3.863918 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9993592 0.7216054 0.5713052</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.0111 13.2565 -3.2454 4.2357 2.2711 0.9743</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.0182 -1.6719 20.2642 1.6937 -1.6804 1.9798 -17.4925 -3.5327 0.0887 -2.1990</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1709.6147 -969.6516 -550.6083 39.9963 12.3689 -14.0222 18.3300 3.9201 12.5791 -398.6930 -312.9364 -253.5482 -2.8187 7.1434 -4.6246</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.544165">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 z3="0.360555">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           <atom elementType="C"
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                                 z3="-1.858557">
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                                 y3="-2.406482"
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                                 x3="1.542974"
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                                 x3="1.133352"
                                 y3="3.063644"
                                 z3="-0.563623">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a22"
                                 x3="2.988542"
                                 y3="-0.209621"
                                 z3="-0.332051">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="3.386561"
                                 y3="1.212491"
                                 z3="0.684851">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a24"
                                 x3="3.065138"
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                                 z3="-1.072479">
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                                 id="a26"
                                 x3="-0.580886"
                                 y3="0.784449"
                                 z3="2.324894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.30706"
                                 y3="-0.8513"
                                 z3="2.130005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.274372"
                                 y3="0.754629"
                                 z3="-1.450646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 16 N 3 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.0568609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H16N3O2P/c1-7(2)12(11,8(3)4)9(5)6-10/h6H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.1,11.1,12.4/rA:28P4O1O1NNNCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s5;s5;s6;s3s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.602850 0.000000 3.968913 4.257576 0.000000 1.734411 2.764548 5.086242 0.000000 1.752647 2.930445 4.902339 2.716665 0.000000 1.802010 2.768727 2.349691 2.911730 2.740334 0.000000 2.761429 3.073129 5.699342 1.474725 4.047556 3.868219 0.000000 2.836781 4.152305 5.808152 1.470732 3.134790 3.606939 2.504498 0.000000 2.792305 3.687212 4.750667 4.092324 1.479645 3.085490 5.404900 4.459303 0.000000 2.770155 3.619225 6.345190 3.162193 1.481192 4.141976 4.321050 3.408654 2.477845 0.000000 2.863296 4.145088 2.838535 3.400362 3.297354 1.478265 4.494234 3.490770 3.562461 4.653217 0.000000 2.771456 3.013982 1.260405 4.024667 3.843923 1.404730 4.666905 4.912205 3.887433 5.232498 2.489682 0.000000 3.549313 3.808426 6.783034 2.124824 4.539759 4.854997 1.107718 2.780024 5.979903 4.455543 5.414295 5.720487 0.000000 2.719648 2.427298 5.475668 2.112976 4.207284 3.875448 1.102870 3.432202 5.443875 4.539926 4.811340 4.390736 1.793437 0.000000 3.438402 3.826633 5.665458 2.145858 4.811751 4.095567 1.109114 2.811359 6.103443 5.248575 4.509449 4.808495 1.799669 1.801766 0.000000 3.620463 4.759433 6.880101 2.122540 3.739194 4.647755 2.767454 1.108639 5.131041 3.569119 4.588356 5.933312 2.581751 3.755618 3.166407 0.000000 3.497800 4.787397 5.770430 2.144194 4.014891 3.822586 2.819280 1.110019 5.217660 4.473993 3.421773 5.051846 3.198679 3.811705 2.673189 1.793639 0.000000 2.869060 4.380327 5.696728 2.120919 2.593798 3.455638 3.440414 1.102298 3.747174 2.952172 3.138552 4.850984 3.762598 4.229511 3.816650 1.791122 1.799633 0.000000 3.683670 4.727295 5.538920 4.716958 2.113324 3.898798 6.117424 4.768042 1.105867 2.723980 4.018431 4.799248 6.601884 6.296575 6.793469 5.351291 5.514115 3.871136 0.000000 2.872714 3.763967 3.802778 4.299230 2.133246 2.497818 5.575159 4.708192 1.101770 3.429284 2.916168 3.113217 6.312019 5.577725 6.120004 5.550847 5.276657 4.034025 1.790306 0.000000 3.279218 3.714078 5.191048 4.720840 2.159093 3.762290 5.890475 5.288610 1.110143 2.776735 4.495196 4.290917 6.420433 5.752176 6.685868 5.875761 6.118663 4.677775 1.797604 1.793760 0.000000 2.807595 3.598299 6.678807 2.614327 2.129273 4.386067 3.578710 2.846187 3.425256 1.102149 4.894659 5.522933 3.517689 3.911665 4.543682 2.763781 3.955230 2.706716 3.734847 4.250919 3.769565 0.000000 3.657766 4.675332 6.971180 3.894018 2.119215 4.781620 5.139330 3.743796 2.756943 1.106101 5.006379 5.954700 5.205319 5.500551 5.990711 3.805154 4.760249 3.052770 2.537890 3.746695 3.172129 1.793017 0.000000 3.283940 3.678752 6.760435 3.927930 2.157834 4.722812 4.899517 4.409157 2.750138 1.109890 5.447914 5.610743 4.991047 4.902221 5.911278 4.518506 5.482864 4.041017 3.085426 3.767605 2.585216 1.794063 1.798811 0.000000 3.771459 4.851430 2.326946 4.433787 4.224745 2.088682 5.411233 4.555611 4.206318 5.638886 1.102913 2.505556 6.387446 5.639370 5.315692 5.656698 4.364908 4.207000 4.633340 3.343687 5.066851 5.954747 5.967778 6.366739 0.000000 3.093861 4.540669 3.675982 3.634337 2.901150 2.137968 4.941692 3.451483 3.008304 4.175670 1.104002 3.273480 5.726591 5.346891 5.105324 4.464025 3.556065 2.770734 3.200289 2.495599 4.059171 4.559424 4.314347 5.024244 1.805639 0.000000 3.161861 4.472099 3.497806 3.113884 3.800813 2.140053 4.048153 2.979445 4.383729 4.981575 1.104865 3.159004 4.932700 4.548516 3.854661 4.066002 2.605910 2.865103 4.795218 3.898876 5.342100 4.992561 5.327079 5.877347 1.793621 1.800274 0.000000 2.756377 2.385141 2.093998 4.138685 3.968758 2.092900 4.582458 5.271668 4.065900 5.208640 3.442981 1.108125 5.590254 4.060935 4.864295 6.192170 5.550130 5.313022 5.101065 3.472913 4.210813 5.466196 6.067631 5.394417 3.598305 4.138053 4.041752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9657209 0.6615565 0.5530984</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5629 LenP2D= 18567.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 160 RedAO= T EigKep= 3.35D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-892.871036616083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.498063160504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.372973455579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.143158877652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645095717148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.251693326947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108534449294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.321567135481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069873808534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.334992408924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013425273443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.337861974287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002869565363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338141660272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279685985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338149280389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007620117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338151696752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002416363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338327709664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176012912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338327359175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000350490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338328033319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000674144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338328200729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338328224363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338328226483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338328226670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338328226725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.338328226712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-893.338328227</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.907373046344e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.011035424787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.271447440721e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.87081023e+00 -4.96474974e-01 1.58029337e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">15 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015214073 -0.003747573 0.021836176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014782790 0.012488505 -0.084042920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042187299 -0.000122208 0.029072117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019953368 -0.030450666 0.022045162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025020707 0.017297288 0.031480273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004651783 0.011562463 0.007869426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003855977 0.002480670 -0.018890304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011270065 0.000521173 0.008778499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016110703 0.003021749 0.004580459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010173155 -0.010329469 -0.001357224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003424098 -0.002976336 0.005084704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033609350 0.002689444 -0.033845248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005541185 -0.002005630 0.002202784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001884624 0.001790420 -0.005639912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009165987 -0.003831079 0.006389436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002464402 -0.005585476 -0.002916951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006730600 -0.004587878 0.008092147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001941124 0.007282957 0.000904952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005472915 -0.000858928 0.003668931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006904425 0.001190761 0.001139133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001050849 0.005129994 -0.008620639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000522290 -0.006972970 -0.000632497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000274403 0.004659771 0.005035471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003051420 0.004293704 -0.008581958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005356300 0.002648546 0.000935477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005832679 0.001340137 0.004296101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001800601 -0.007585119 0.008250714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006440154 0.000655751 -0.007134311</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084042920</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015158711</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371146767353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371190217777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043450424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371189922057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000295719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371213305341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023383283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371213135999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000169341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371213660566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000524567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371213892389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371213904851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371213905914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371213906249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371213906258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-893.371213906</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.896380060945e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.964649500913e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.249121065123e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-76.493363 -18.741754 -18.731059 -14.039443 -14.028835 -14.026175 -9.992717 -9.939254 -9.936613 -9.935902 -9.933545 -9.928162 -6.463512 -4.679946 -4.679697 -4.678945 -0.948927 -0.905447 -0.845936 -0.839367 -0.835079 -0.664764 -0.660566 -0.656661 -0.647179 -0.585297 -0.544211 -0.502465 -0.479137 -0.467991 -0.434888 -0.424663 -0.421541 -0.414314 -0.408542 -0.401178 -0.381973 -0.367949 -0.365177 -0.359552 -0.351399 -0.346652 -0.345022 -0.341240 -0.336191 -0.331797 -0.253862 -0.240684 -0.226766 -0.206221 -0.204517 -0.202424 -0.034006 -0.014420 0.032140 0.035993 0.043321 0.060866 0.079408 0.086394 0.086794 0.098980 0.106734 0.114678 0.116538 0.134323 0.137195 0.143251 0.150533 0.155844 0.169104 0.178915 0.181866 0.184339 0.187632 0.191701 0.196422 0.201284 0.214580 0.224384 0.225154 0.245684 0.253261 0.268573 0.278548 0.305606 0.310628 0.324346 0.336401 0.339422 0.344683 0.356555 0.366140 0.376736 0.386745 0.393361 0.451058 0.471224 0.508500 0.516915 0.525925 0.531463 0.553782 0.559826 0.622882 0.627329 0.646310 0.683907 0.705245 0.719005 0.739500 0.762556 0.786743 0.815725 0.836645 0.849416 0.866307 0.872535 0.904881 0.930629 0.932821 0.971832 0.973042 1.010099 1.020305 1.025955 1.043405 1.066133 1.078892 1.086101 1.110582 1.131844 1.141156 1.146109 1.155082 1.192848 1.205078 1.219678 1.285113 1.303032 1.367930 1.425912 1.603496 1.654195 4.712930 4.747732 4.776969 6.309899 22.397055 22.502924 22.505387 22.544382 22.569594 22.576089 31.438612 31.447344 31.504127 41.519241 41.540202 166.684125</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">106.133346 29.118006 29.118973 22.046668 22.048961 22.048878 15.958196 15.958432 15.958200 15.958209 15.957658 15.958541 15.607983 14.674149 14.670855 14.676207 2.490456 2.249653 2.264741 1.939085 2.147399 1.432997 1.478452 1.639802 1.735917 1.584555 1.784221 1.532689 1.389265 1.310384 1.314010 1.128224 1.284290 1.423055 1.161585 1.182770 1.469166 1.063565 1.107558 1.396645 1.336568 1.269006 1.342133 1.832507 1.554088 2.102464 1.945139 2.113672 1.966262 1.919217 1.790780 2.243424 2.130398 3.199925 2.298111 2.002071 2.130802 1.178198 1.282745 1.390761 1.309112 1.210776 1.325061 1.209526 1.249423 1.212931 1.024258 1.104528 1.211269 1.227835 1.192400 1.298438 1.459379 1.351480 1.222507 1.498391 1.316512 1.447405 1.270031 1.560699 1.487675 1.576581 1.494221 1.268665 1.537041 1.486075 1.761693 1.889912 2.184297 2.396268 2.175208 1.825828 1.946204 1.741411 2.837723 1.739223 1.554638 2.640665 2.349887 3.306202 2.380282 2.408150 2.526541 2.602804 2.219021 2.246619 2.323876 2.469086 2.469448 2.624958 2.533646 2.664096 2.794251 2.801564 2.757013 2.955126 2.859466 2.671253 3.039992 3.038041 2.866047 2.975825 2.839089 2.839366 2.629695 2.636204 2.667042 2.579716 2.792546 2.597277 2.596752 2.685343 2.656303 2.658633 2.718484 2.684603 2.720433 2.750651 2.757612 3.735163 3.556781 3.988385 5.067959 5.077394 11.475768 11.496624 11.524056 25.517081 57.396140 57.389246 57.388641 57.393794 57.395074 57.396031 80.072876 80.071730 80.076050 105.847500 105.846218 431.521559</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.896380060945D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2882.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T21:44:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">P O O N N N C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.378046 -0.602713 -0.228714 -0.440840 -0.470224 -0.446978 -0.601245 -0.632083 -0.591106 -0.605821 -0.619562 -0.052366 0.236765 0.275502 0.222461 0.240220 0.226278 0.261223 0.230944 0.246421 0.250124 0.252726 0.231039 0.248414 0.273402 0.245574 0.234776 0.237737</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-14.02617 -9.99272 -9.93925 -9.93661 -9.93590 -9.93355 -9.92816 -6.46351 -4.67995 -4.67970 -4.67895 -0.94893 -0.90545 -0.84594 -0.83937 -0.83508 -0.66476 -0.66057 -0.65666 -0.64718 -0.58530 -0.54421 -0.50247 -0.47914 -0.46799 -0.43489 -0.42466 -0.42154 -0.41431 -0.40854 -0.40118 -0.38197 -0.36795 -0.36518 -0.35955 -0.35140 -0.34665 -0.34502 -0.34124 -0.33619 -0.33180 -0.25386 -0.24068 -0.22677 -0.20622 -0.20452 -0.20242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.03401 -0.01442 0.03214 0.03599 0.04332 0.06087 0.07941 0.08639 0.08679 0.09898 0.10673 0.11468 0.11654 0.13432 0.13719 0.14325 0.15053 0.15584 0.16910 0.17891 0.18187 0.18434 0.18763 0.19170 0.19642 0.20128 0.21458 0.22438 0.22515 0.24568 0.25326 0.26857 0.27855 0.30561 0.31063 0.32435 0.33640 0.33942 0.34468 0.35656 0.36614 0.37674 0.38674 0.39336 0.45106 0.47122 0.50850 0.51692 0.52592 0.53146 0.55378 0.55983 0.62288 0.62733 0.64631 0.68391 0.70524 0.71900 0.73950 0.76256 0.78674 0.81573 0.83664 0.84942 0.86631 0.87253 0.90488 0.93063 0.93282 0.97183 0.97304 1.01010 1.02031 1.02596 1.04341 1.06613 1.07889 1.08610 1.11058 1.13184 1.14116 1.14611 1.15508 1.19285 1.20508 1.21968 1.28511 1.30303 1.36793 1.42591 1.60350 1.65420 4.71293 4.74773 4.77697 6.30990 22.39705 22.50292 22.50539 22.54438 22.56959 22.57609 31.43861 31.44734 31.50413 41.51924 41.54020 166.68413</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">0.74219 1.22740 0.95343 1.02773 1.00906 0.25183 1.82898 1.82973 1.83181 0.16604 0.16614 0.16426 0.55010 0.55472 0.59387 0.29533 0.29304 0.13101 1.13270 0.85907 0.96231 1.00819 1.18626 1.19302 0.93951 0.48916 0.49274 0.35493 1.13255 0.85918 0.97592 0.85857 1.07448 1.02304 1.27108 0.27394 0.38211 0.41031 1.15918 0.83129 0.79602 0.78153 1.17223 0.92729 0.97301 0.45575 0.20167 0.19372 1.15931 0.83111 0.80853 0.79299 0.91120 0.94531 1.18253 0.15885 0.19656 0.49000 1.15934 0.83103 0.81626 0.77180 0.97019 1.13297 0.94292 0.22162 0.45804 0.15673 1.17428 0.81443 0.73315 0.69039 0.94637 0.82330 0.90590 0.20399 0.10514 0.17460 1.17428 0.81441 0.73402 0.68614 0.91808 0.95762 0.80015 0.19382 0.20152 0.09947 1.17428 0.81439 0.73293 0.69295 0.95626 0.77179 0.94731 0.20632 0.07196 0.21452 1.17428 0.81439 0.73409 0.68862 0.76565 0.96386 0.94453 0.07052 0.21064 0.20679 1.17424 0.81441 0.73261 0.70156 0.98340 0.95489 0.75177 0.21200 0.20583 0.07120 1.17461 0.81430 0.80074 0.37023 0.81809 0.71286 0.95861 0.04336 0.15626 0.17171 0.51139 0.26699 0.50458 0.21801 0.51153 0.26802 0.51085 0.26279 0.51147 0.26565 0.50996 0.23674 0.51073 0.26164 0.51025 0.23388 0.51004 0.25447 0.51041 0.23974 0.51089 0.26224 0.51000 0.25480 0.50100 0.21800 0.51146 0.24891 0.51196 0.24880 0.50494 0.25332</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">P O O N N N C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.383328 -0.617869 -0.261182 -0.491705 -0.476389 -0.460905 -0.571534 -0.579520 -0.582707 -0.573376 -0.601916 -0.020752 0.221623 0.277404 0.220452 0.226354 0.222878 0.253296 0.227625 0.255864 0.235492 0.249853 0.226870 0.235205 0.280992 0.239631 0.239244 0.241743</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.21183062e+00 -4.86573879e-01 1.42042260e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6219 -1.2367 3.6104</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7949</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.9749 -73.1965 -86.3867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3118 0.9403 -0.3302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.4555 11.3228 -1.8673 5.3118 0.9403 -0.3302</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.4552 -3.3523 26.2852 11.4290 -17.9467 -6.0442 -6.9406 0.2290 -2.1440 1.9476</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1743.4846 -1054.7883 -635.4914 181.8872 47.3225 96.3042 -23.3038 20.6716 -29.6175 -434.1469 -324.2651 -268.7290 -17.0584 9.7296 29.6050</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-893.3712139</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.868E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.408E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.0299439,8.4182516,-1.3883077,3.9491985,0.6991016,-0.2454703</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H16N3O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2118306 -0.4865739 1.4204226</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.19208964"
                        y3="-0.07752032"
                        z3="-0.54416476">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021538 -0.000029672 -0.000034411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015892 -0.000001818 0.000004383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030287 0.000013690 0.000013632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000058402 0.000038036 0.000025438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000548 0.000001011 0.000040334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000028279 -0.000012990 0.000000395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006554 0.000006795 0.000008050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000032603 -0.000005817 -0.000014465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006996 0.000004926 -0.000015463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013335 -0.000004227 -0.000003658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003510 -0.000003952 -0.000001506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001883 -0.000003117 -0.000026033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003828 -0.000010135 0.000001198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004029 -0.000008494 0.000004078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006090 -0.000004400 0.000012611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004874 0.000001387 0.000005680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004963 -0.000002939 -0.000001790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011135 0.000003555 0.000001741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006848 -0.000002455 -0.000006254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000270 0.000004958 -0.000005211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000521 -0.000000181 -0.000009297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000361 -0.000006904 -0.000005907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002297 -0.000005564 -0.000002186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000989 -0.000002765 -0.000006930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007579 0.000013419 -0.000001552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001616 0.000012262 0.000010683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008402 0.000005977 0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003226 -0.000000586 0.000006264</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.13455836"
                        y3="-0.06448659"
                        z3="-2.11332374"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.56280233"
                        y3="0.98189291"
                        z3="0.18432493"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.80540758"
                        y3="-1.61505881"
                        z3="-0.02647983"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.33913426"
                        y3="1.04175046"
                        z3="0.16526691"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.30587527"
                        y3="0.35239153"
                        z3="0.36055509"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5726715"
                        y3="-2.79126886"
                        z3="-0.88507049"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3664495"
                        y3="-1.87741062"
                        z3="1.30748319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.9499043"
                        y3="2.45751683"
                        z3="0.34817432"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77163746"
                        y3="0.85772617"
                        z3="-0.16336561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38275848"
                        y3="0.20931983"
                        z3="1.82987036"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.45544142"
                        y3="0.72052156"
                        z3="-0.35794613"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.52715407"
                        y3="-3.32543121"
                        z3="-1.06020476"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.17537558"
                        y3="-2.458398"
                        z3="-1.85855674"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.14675651"
                        y3="-3.49700177"
                        z3="-0.42193037"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.33608917"
                        y3="-2.40648183"
                        z3="1.21280934"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.69018444"
                        y3="-2.51165335"
                        z3="1.91784728"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.54228737"
                        y3="-0.92844684"
                        z3="1.84003276"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54297428"
                        y3="2.8855919"
                        z3="1.1776086"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.11789189"
                        y3="2.53561496"
                        z3="0.60819061"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.13335221"
                        y3="3.06364434"
                        z3="-0.56362275"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.98854218"
                        y3="-0.20962129"
                        z3="-0.33205101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.38656055"
                        y3="1.21249084"
                        z3="0.68485083"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.06513755"
                        y3="1.42272664"
                        z3="-1.07247913"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.36734927"
                        y3="0.59531448"
                        z3="2.14292807"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.58088614"
                        y3="0.78444891"
                        z3="2.32489362"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.30705959"
                        y3="-0.85130041"
                        z3="2.13000494"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.27437238"
                        y3="0.75462854"
                        z3="-1.45064554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.0568609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H16N3O2P/c1-7(2)12(11,8(3)4)9(5)6-10/h6H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.1,11.1,12.4/rA:28P4O1O1NNNCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s5;s5;s6;s3s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146541</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H16N3O2P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.19209"
                        y3="-0.07752"
                        z3="-0.54417"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.13456"
                        y3="-0.06449"
                        z3="-2.11332"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.5628"
                        y3="0.98189"
                        z3="0.18433"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.80541"
                        y3="-1.61506"
                        z3="-0.02648"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.33913"
                        y3="1.04175"
                        z3="0.16527"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.30588"
                        y3="0.35239"
                        z3="0.36056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.57267"
                        y3="-2.79127"
                        z3="-0.88507"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36645"
                        y3="-1.87741"
                        z3="1.30748"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.9499"
                        y3="2.45752"
                        z3="0.34817"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77164"
                        y3="0.85773"
                        z3="-0.16337"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38276"
                        y3="0.20932"
                        z3="1.82987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.45544"
                        y3="0.72052"
                        z3="-0.35795"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.52715"
                        y3="-3.32543"
                        z3="-1.06021"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.17538"
                        y3="-2.4584"
                        z3="-1.85856"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.14676"
                        y3="-3.4970"
                        z3="-0.42193"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.33609"
                        y3="-2.40648"
                        z3="1.21281"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.69018"
                        y3="-2.51165"
                        z3="1.91785"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.54229"
                        y3="-0.92845"
                        z3="1.84003"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54297"
                        y3="2.88559"
                        z3="1.17761"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.11789"
                        y3="2.53561"
                        z3="0.60819"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.13335"
                        y3="3.06364"
                        z3="-0.56362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.98854"
                        y3="-0.20962"
                        z3="-0.33205"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.38656"
                        y3="1.21249"
                        z3="0.68485"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.06514"
                        y3="1.42273"
                        z3="-1.07248"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.36735"
                        y3="0.59531"
                        z3="2.14293"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.58089"
                        y3="0.78445"
                        z3="2.32489"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.30706"
                        y3="-0.8513"
                        z3="2.13001"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.27437"
                        y3="0.75463"
                        z3="-1.45065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C 6 H 16 N 3 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.0568609999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H16N3O2P/c1-7(2)12(11,8(3)4)9(5)6-10/h6H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.1,11.1,12.4/rA:28P4O1O1NNNCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s5;s5;s6;s3s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22296.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000146541-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146541</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">31 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000259 0.000085 0.115358 0.027236</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.496952e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">932.5192343386</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.19209"
                                 y3="-0.07752"
                                 z3="-0.544165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.134558"
                                 y3="-0.064487"
                                 z3="-2.113324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.562802"
                                 y3="0.981893"
                                 z3="0.184325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.805408"
                                 y3="-1.615059"
                                 z3="-0.02648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.339134"
                                 y3="1.04175"
                                 z3="0.165267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.305875"
                                 y3="0.352392"
                                 z3="0.360555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.572671"
                                 y3="-2.791269"
                                 z3="-0.88507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.36645"
                                 y3="-1.877411"
                                 z3="1.307483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.949904"
                                 y3="2.457517"
                                 z3="0.348174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.771637"
                                 y3="0.857726"
                                 z3="-0.163366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.382758"
                                 y3="0.20932"
                                 z3="1.82987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.455441"
                                 y3="0.720522"
                                 z3="-0.357946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.527154"
                                 y3="-3.325431"
                                 z3="-1.060205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.175376"
                                 y3="-2.458398"
                                 z3="-1.858557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.146757"
                                 y3="-3.497002"
                                 z3="-0.42193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.336089"
                                 y3="-2.406482"
                                 z3="1.212809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.690184"
                                 y3="-2.511653"
                                 z3="1.917847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.542287"
                                 y3="-0.928447"
                                 z3="1.840033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.542974"
                                 y3="2.885592"
                                 z3="1.177609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.117892"
                                 y3="2.535615"
                                 z3="0.608191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.133352"
                                 y3="3.063644"
                                 z3="-0.563623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.988542"
                                 y3="-0.209621"
                                 z3="-0.332051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.386561"
                                 y3="1.212491"
                                 z3="0.684851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.065138"
                                 y3="1.422727"
                                 z3="-1.072479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.367349"
                                 y3="0.595314"
                                 z3="2.142928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.580886"
                                 y3="0.784449"
                                 z3="2.324894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.30706"
                                 y3="-0.8513"
                                 z3="2.130005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.274372"
                                 y3="0.754629"
                                 z3="-1.450646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 16 N 3 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.0568609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H16N3O2P/c1-7(2)12(11,8(3)4)9(5)6-10/h6H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.1,11.1,12.4/rA:28P4O1O1NNNCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s5;s5;s6;s3s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.602850 0.000000 3.968913 4.257577 0.000000 1.734411 2.764548 5.086242 0.000000 1.752646 2.930445 4.902338 2.716664 0.000000 1.802010 2.768727 2.349691 2.911731 2.740333 0.000000 2.761429 3.073129 5.699342 1.474725 4.047556 3.868219 0.000000 2.836782 4.152305 5.808152 1.470732 3.134789 3.606940 2.504498 0.000000 2.792304 3.687212 4.750666 4.092325 1.479646 3.085489 5.404901 4.459303 0.000000 2.770154 3.619224 6.345189 3.162192 1.481192 4.141975 4.321050 3.408654 2.477845 0.000000 2.863296 4.145088 2.838535 3.400362 3.297353 1.478265 4.494234 3.490771 3.562460 4.653216 0.000000 2.771456 3.013982 1.260405 4.024667 3.843922 1.404730 4.666905 4.912205 3.887433 5.232498 2.489682 0.000000 3.549312 3.808425 6.783034 2.124824 4.539758 4.854997 1.107718 2.780024 5.979903 4.455543 5.414295 5.720487 0.000000 2.719648 2.427298 5.475668 2.112976 4.207283 3.875449 1.102871 3.432202 5.443875 4.539925 4.811340 4.390736 1.793437 0.000000 3.438403 3.826633 5.665458 2.145858 4.811750 4.095567 1.109114 2.811359 6.103443 5.248575 4.509448 4.808495 1.799669 1.801767 0.000000 3.620463 4.759433 6.880100 2.122539 3.739193 4.647755 2.767454 1.108638 5.131042 3.569119 4.588356 5.933311 2.581751 3.755618 3.166406 0.000000 3.497800 4.787396 5.770429 2.144193 4.014890 3.822586 2.819280 1.110019 5.217660 4.473993 3.421772 5.051846 3.198679 3.811704 2.673189 1.793640 0.000000 2.869061 4.380327 5.696727 2.120919 2.593798 3.455637 3.440414 1.102298 3.747174 2.952173 3.138551 4.850983 3.762598 4.229511 3.816650 1.791122 1.799632 0.000000 3.683670 4.727295 5.538920 4.716958 2.113324 3.898797 6.117425 4.768042 1.105867 2.723980 4.018431 4.799248 6.601884 6.296575 6.793469 5.351291 5.514114 3.871137 0.000000 2.872714 3.763968 3.802778 4.299231 2.133246 2.497817 5.575159 4.708193 1.101770 3.429284 2.916168 3.113217 6.312019 5.577725 6.120004 5.550848 5.276656 4.034025 1.790306 0.000000 3.279217 3.714078 5.191048 4.720840 2.159093 3.762289 5.890475 5.288610 1.110143 2.776735 4.495196 4.290916 6.420432 5.752175 6.685868 5.875761 6.118662 4.677775 1.797604 1.793760 0.000000 2.807594 3.598298 6.678807 2.614327 2.129272 4.386066 3.578711 2.846187 3.425256 1.102149 4.894658 5.522933 3.517689 3.911665 4.543683 2.763781 3.955230 2.706716 3.734847 4.250918 3.769565 0.000000 3.657766 4.675333 6.971180 3.894019 2.119216 4.781620 5.139331 3.743797 2.756944 1.106102 5.006378 5.954700 5.205319 5.500551 5.990712 3.805154 4.760250 3.052770 2.537891 3.746695 3.172129 1.793017 0.000000 3.283940 3.678752 6.760435 3.927930 2.157834 4.722813 4.899518 4.409158 2.750138 1.109890 5.447914 5.610743 4.991047 4.902221 5.911279 4.518506 5.482864 4.041017 3.085426 3.767606 2.585216 1.794063 1.798811 0.000000 3.771459 4.851430 2.326946 4.433787 4.224744 2.088682 5.411232 4.555611 4.206318 5.638885 1.102913 2.505555 6.387445 5.639370 5.315691 5.656698 4.364907 4.207000 4.633340 3.343687 5.066851 5.954747 5.967778 6.366739 0.000000 3.093862 4.540670 3.675982 3.634338 2.901150 2.137969 4.941692 3.451484 3.008305 4.175670 1.104002 3.273480 5.726591 5.346892 5.105324 4.464025 3.556064 2.770734 3.200288 2.495599 4.059171 4.559424 4.314348 5.024245 1.805639 0.000000 3.161862 4.472100 3.497805 3.113884 3.800813 2.140054 4.048153 2.979447 4.383729 4.981575 1.104865 3.159004 4.932700 4.548517 3.854661 4.066002 2.605910 2.865103 4.795218 3.898876 5.342100 4.992561 5.327080 5.877348 1.793620 1.800274 0.000000 2.756377 2.385141 2.093999 4.138685 3.968758 2.092900 4.582458 5.271669 4.065899 5.208640 3.442982 1.108126 5.590253 4.060936 4.864295 6.192170 5.550129 5.313022 5.101064 3.472913 4.210813 5.466196 6.067631 5.394417 3.598305 4.138053 4.041752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H16N3O2P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.228717"
                                 y3="-0.043627"
                                 z3="-0.523453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.040191"
                                 y3="-0.300078"
                                 z3="-2.094382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.687927"
                                 y3="-0.472102"
                                 z3="-0.045356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.345454"
                                 y3="-1.166844"
                                 z3="0.183277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.801027"
                                 y3="1.493239"
                                 z3="0.094829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.38238"
                                 y3="-0.152726"
                                 z3="0.276362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.647461"
                                 y3="-2.412626"
                                 z3="-0.545853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.863038"
                                 y3="-1.068559"
                                 z3="1.556413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.114966"
                                 y3="2.655221"
                                 z3="0.105087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.214402"
                                 y3="1.853885"
                                 z3="-0.162536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.507731"
                                 y3="-0.181825"
                                 z3="1.749015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.528066"
                                 y3="-0.328363"
                                 z3="-0.51725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.74412"
                                 y3="-2.545522"
                                 z3="-0.627805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.226554"
                                 y3="-2.350027"
                                 z3="-1.563321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.222201"
                                 y3="-3.298382"
                                 z3="-0.031339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.965684"
                                 y3="-1.183649"
                                 z3="1.554315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.439031"
                                 y3="-1.858738"
                                 z3="2.210613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.620344"
                                 y3="-0.082508"
                                 z3="1.985207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.204334"
                                 y3="3.353369"
                                 z3="0.901064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.146919"
                                 y3="2.333611"
                                 z3="0.31848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.111136"
                                 y3="3.200312"
                                 z3="-0.862011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.836841"
                                 y3="0.945245"
                                 z3="-0.203439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.580589"
                                 y3="2.495065"
                                 z3="0.661027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.335105"
                                 y3="2.404461"
                                 z3="-1.118649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.58543"
                                 y3="-0.184061"
                                 z3="1.983489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.027881"
                                 y3="0.70249"
                                 z3="2.203496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.052781"
                                 y3="-1.097266"
                                 z3="2.168197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.293056"
                                 y3="-0.324642"
                                 z3="-1.600162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 16 N 3 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.0568609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H16N3O2P/c1-7(2)12(11,8(3)4)9(5)6-10/h6H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.1,11.1,12.4/rA:28P4O1O1NNNCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s5;s5;s6;s3s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9657209 0.6615566 0.5530985</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5629 LenP2D= 18567.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 160 RedAO= T EigKep= 3.35D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-892.903889213988</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.239189260757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.664699953231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.996680948099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.757491687342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.339980587980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343299639881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.361520590634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021540002654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.368238080404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006717489770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.370767123727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002529043323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371216546639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000449422911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371251452461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034905823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371256592212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005139751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371120991936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000135600276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371121432606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371121288999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371121492900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371121514301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371121515414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371121515544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371121515611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.371121515601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-893.371121516</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.896384384204e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.964649941554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.249121147279e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=85137794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97594 IEndB=       97594 NGot=   939524096 MDV=   856472863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472863 LenY=   856446822</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523652 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=85048432.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.46D-15 1.15D-09 XBig12= 1.78D+02 5.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.46D-15 1.15D-09 XBig12= 7.56D+01 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.46D-15 1.15D-09 XBig12= 3.17D-01 5.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.46D-15 1.15D-09 XBig12= 9.74D-05 8.52D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.46D-15 1.15D-09 XBig12= 4.66D-09 5.27D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.46D-15 1.15D-09 XBig12= 1.86D-13 5.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 385 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 114.93 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">132.198 -0.371 109.556 4.083 0.901 103.040</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">226.281 2.556 164.435 11.670 8.139 194.050</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1259.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T21:50:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-76.49335 -18.74174 -18.73102 -14.03943 -14.02882 -14.02620 -9.99271 -9.93926 -9.93662 -9.93591 -9.93354 -9.92816 -6.46351 -4.67994 -4.67969 -4.67894 -0.94892 -0.90544 -0.84593 -0.83937 -0.83508 -0.66477 -0.66057 -0.65666 -0.64718 -0.58530 -0.54421 -0.50246 -0.47914 -0.46800 -0.43489 -0.42467 -0.42154 -0.41431 -0.40854 -0.40118 -0.38198 -0.36795 -0.36518 -0.35955 -0.35141 -0.34666 -0.34502 -0.34123 -0.33619 -0.33179 -0.25386 -0.24064 -0.22676 -0.20621 -0.20453 -0.20242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.03400 -0.01441 0.03218 0.03610 0.04327 0.06084 0.07941 0.08637 0.08679 0.09899 0.10676 0.11465 0.11654 0.13433 0.13721 0.14325 0.15052 0.15583 0.16907 0.17894 0.18186 0.18434 0.18767 0.19170 0.19641 0.20127 0.21458 0.22437 0.22514 0.24567 0.25326 0.26857 0.27854 0.30561 0.31062 0.32434 0.33638 0.33939 0.34465 0.35657 0.36609 0.37671 0.38674 0.39333 0.45104 0.47118 0.50847 0.51694 0.52616 0.53152 0.55399 0.55978 0.62288 0.62733 0.64631 0.68389 0.70534 0.71901 0.73953 0.76257 0.78673 0.81575 0.83667 0.84944 0.86631 0.87250 0.90483 0.93064 0.93282 0.97182 0.97308 1.01014 1.02029 1.02599 1.04343 1.06616 1.07895 1.08611 1.11059 1.13184 1.14117 1.14611 1.15509 1.19285 1.20509 1.21967 1.28511 1.30303 1.36794 1.42598 1.60352 1.65421 4.71290 4.74776 4.77698 6.30992 22.39705 22.50292 22.50538 22.54438 22.56960 22.57608 31.43862 31.44733 31.50412 41.51926 41.54023 166.68414</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">P O O N N N C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">1.384837 -0.618143 -0.261131 -0.492034 -0.476898 -0.461091 -0.571309 -0.579528 -0.582844 -0.573459 -0.601922 -0.020978 0.221558 0.277397 0.220421 0.226404 0.222922 0.253257 0.227672 0.255875 0.235475 0.249842 0.226900 0.235178 0.281027 0.239578 0.239221 0.241776</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">P O O N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">1.384837 -0.618143 -0.261131 -0.492034 -0.476898 -0.461091 0.148067 0.123055 0.136177 0.138461 0.157904 0.220798</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.11673051e+00 5.45231940e-01 1.53987027e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.32197928e+02 -3.70908451e-01 1.09555650e+02 4.08311226e+00 9.01022203e-01 1.03040308e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-30.9178 -21.7283 -15.0673 -0.0007 0.0015 0.0019 19.4279 55.4122 63.5102</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">-11.7916 54.8053 63.3220 91.3410 102.7750 117.1993 123.8811 169.7276 171.9989 187.4674 194.4280 214.8497 221.1368 254.1207 270.2832 294.2579 307.2178 329.4602 337.3799 353.2631 370.8304 421.8545 439.7038 498.9199 615.5095 684.3688 785.6801 939.2035 952.5044 965.2511 992.3516 1017.1249 1054.6225 1066.5508 1090.5088 1095.3166 1120.1427 1133.6284 1136.2517 1146.4930 1177.3516 1207.7131 1258.3960 1266.2289 1278.7858 1370.8481 1407.4199 1419.7239 1422.7680 1436.4771 1440.2040 1456.5499 1467.8217 1470.3890 1474.9656 1478.1079 1479.2307 1483.4426 1490.0338 1495.2591 1500.6450 1610.3759 2939.8191 2949.2867 2950.0543 2953.0701 2983.8288 3009.1653 3015.3093 3025.5675 3033.8001 3037.1436 3074.4727 3092.3172 3093.3331 3098.1186 3099.3326 3104.2694</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">2.0166 2.1664 2.0532 2.7177 2.3168 2.6573 2.0770 1.3726 1.4534 1.7957 1.3385 1.5699 2.1497 3.5166 3.4944 3.4094 3.4756 3.6660 3.5432 4.3172 2.9413 3.8167 3.7907 6.3304 6.7445 6.7480 4.2436 3.1496 3.0509 3.1314 1.5661 7.9520 1.4115 1.3416 1.2161 1.2122 1.3168 1.3735 1.3517 2.1360 5.1619 6.6481 2.1160 5.2314 2.2302 1.2300 1.1417 1.1240 1.1228 1.1388 1.1447 1.0457 1.0463 1.0504 1.0487 1.0460 1.0475 1.0519 1.0532 1.0520 1.0575 6.0392 1.0372 1.0400 1.0362 1.0398 1.0327 1.1001 1.0908 1.1017 1.0963 1.0966 1.1021 1.0964 1.0978 1.0980 1.1005 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0002 0.0038 0.0049 0.0134 0.0144 0.0215 0.0188 0.0233 0.0253 0.0372 0.0298 0.0427 0.0619 0.1338 0.1504 0.1739 0.1933 0.2344 0.2376 0.3174 0.2383 0.4002 0.4318 0.9284 1.5055 1.8621 1.5434 1.6369 1.6309 1.7190 0.9087 4.8470 0.9250 0.8992 0.8521 0.8568 0.9734 1.0400 1.0282 1.6542 4.2157 5.7132 1.9742 4.9419 2.1488 1.3619 1.3325 1.3349 1.3392 1.3845 1.3989 1.3071 1.3282 1.3381 1.3442 1.3465 1.3504 1.3639 1.3777 1.3858 1.4031 9.2275 5.2813 5.3297 5.3134 5.3424 5.4171 5.8692 5.8432 5.9418 5.9453 5.9598 6.1377 6.1772 6.1890 6.2093 6.2283 6.2302</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.1649 0.5023 1.3104 0.9028 1.3065 1.3564 2.3429 1.1113 1.2186 3.3238 3.0559 6.8278 4.5298 7.5283 4.1104 8.0859 4.7340 15.8455 1.3033 8.0619 21.6963 26.9588 9.3736 56.4749 111.6387 96.9825 11.2583 270.3874 213.4443 82.3701 4.3372 80.3281 9.6639 7.1029 0.1667 0.0763 4.2572 1.3262 0.7047 27.3798 59.8881 42.7410 10.5782 146.2218 16.4277 48.5765 30.3669 10.3666 27.1148 0.5470 3.8913 3.5672 5.4175 24.3217 3.2723 33.2905 10.4026 44.0784 5.6281 5.6913 5.9858 335.6163 65.9154 44.5401 157.6345 66.9783 39.5211 60.1513 8.8098 34.5945 59.4817 5.3305 27.6198 6.7353 10.2895 10.9141 1.6960 14.7930</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">15 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="1.527154"
                        y3="-3.325431"
                        z3="-1.060205"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.175376"
                        y3="-2.458398"
                        z3="-1.858557"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.146757"
                        y3="-3.497002"
                        z3="-0.42193"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.336089"
                        y3="-2.406482"
                        z3="1.212809"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.690184"
                        y3="-2.511653"
                        z3="1.917847"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.542287"
                        y3="-0.928447"
                        z3="1.840033"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.542974"
                        y3="2.885592"
                        z3="1.177609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.117892"
                        y3="2.535615"
                        z3="0.608191"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.133352"
                        y3="3.063644"
                        z3="-0.563623"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.988542"
                        y3="-0.209621"
                        z3="-0.332051"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.386561"
                        y3="1.212491"
                        z3="0.684851"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.065138"
                        y3="1.422727"
                        z3="-1.072479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.367349"
                        y3="0.595314"
                        z3="2.142928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.580886"
                        y3="0.784449"
                        z3="2.324894"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.30706"
                        y3="-0.8513"
                        z3="2.130005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.274372"
                        y3="0.754629"
                        z3="-1.450646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.0568609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H16N3O2P/c1-7(2)12(11,8(3)4)9(5)6-10/h6H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.1,11.1,12.4/rA:28P4O1O1NNNCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s4;s5;s5;s6;s3s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
