<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242578</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jan-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="O"
                        id="a1"
                        x3="4.27162"
                        y3="0.90439"
                        z3="-0.00011"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.37637"
                        y3="1.38571"
                        z3="-0.00073"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.05416"
                        y3="-2.82791"
                        z3="0.00006"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.16591"
                        y3="-0.22364"
                        z3="0.00026"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.97007"
                        y3="-0.82069"
                        z3="-0.00028"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.09659"
                        y3="-1.91374"
                        z3="-0.00009"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.98998"
                        y3="1.33554"
                        z3="0.00021"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.18787"
                        y3="2.22162"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.06854"
                        y3="0.70673"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17305"
                        y3="-0.38163"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.52132"
                        y3="0.51796"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6325"
                        y3="1.08548"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69498"
                        y3="-1.79873"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5126"
                        y3="2.01425"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.97762"
                        y3="0.33273"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.03878"
                        y3="-1.03855"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.44256"
                        y3="-1.37216"
                        z3="0.00039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.14548"
                        y3="-0.19889"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.16936"
                        y3="2.90226"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.97156"
                        y3="-1.03833"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.53358"
                        y3="-2.84259"
                        z3="-0.00076"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.31028"
                        y3="2.31469"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.21474"
                        y3="-1.73687"
                        z3="0.00076"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.83068"
                        y3="-2.37477"
                        z3="0.00058"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.17101"
                        y3="0.09503"
                        z3="-0.00022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="C10H7N5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13869999999986</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/C10H7N5O3/c16-8-5-4-11-10(12-6-2-1-3-18-6)13-7(5)9(17)15-14-8/h1-4,12,14-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,14,9,15,10,11,13,12,8,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2,16.1,17.1/rA:25OO1O1N2NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;;;s4s9;s2s5s9;s4s7s8;s3s6s10;s8s9;s1s7;s15;s16;s1s17;s14;s5;s6;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25510.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=000242578.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000242578</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">15 18 11 13 10 12 6 11 20 13 21 12 15 22 12 14 10 11 14 13 19 16 17 23 18 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4147 1.4074 1.2182 1.2124 1.3482 1.3898 1.3992 1.4119 1.0249 1.4063 1.0265 1.3803 1.4075 1.0302 1.4014 1.3409 1.4094 1.465 1.4208 1.5102 1.1045 1.3726 1.4429 1.0801 1.3677 1.0751 1.0668</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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">15 10 6 6 11 5 5 13 12 12 15 12 10 10 11 4 4 9 2 2 5 4 4 7 3 3 6 8 8 9 1 1 7 15 15 17 16 16 18 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">18 12 11 20 20 13 21 21 15 22 22 14 11 14 14 9 13 13 5 9 9 7 8 8 6 10 10 9 19 19 7 16 16 17 23 23 18 24 24 17 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">104.5468 116.3458 122.8387 116.3685 120.7928 123.9377 116.1758 119.8865 124.1259 118.5514 117.3227 116.9351 122.0445 117.5176 120.4379 122.7183 116.9485 120.3332 116.8901 127.1744 115.9355 120.0539 124.5517 115.3944 117.2172 127.8724 114.9104 121.9315 117.5897 120.4788 110.7288 111.2808 137.9905 105.9222 127.7254 126.3524 107.5581 124.5303 127.9116 110.6921 112.3887 136.9192</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">18 18 15 15 12 12 10 10 11 11 20 20 6 6 20 20 5 5 21 21 15 15 22 22 12 12 22 22 14 14 12 12 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 1 1 7 7 15 15 23 23 16 16 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">15 15 18 18 10 10 12 12 6 6 6 6 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 12 12 14 14 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">7 16 17 25 9 13 7 8 13 21 13 21 2 9 2 9 3 10 3 10 4 8 4 8 1 16 1 16 4 7 9 19 4 13 4 13 2 5 2 5 8 19 8 19 3 6 3 6 17 23 17 23 18 24 18 24 1 25 1 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.9968 -0.0004 -0.0009 179.9996 0.0036 179.9918 -179.9996 -0.01 -0.0263 -179.9848 -179.985 0.0565 179.9607 0.0452 -0.0824 -179.9979 -179.9894 0.0046 -0.0323 179.9617 0.0067 -179.9838 179.9913 0.0009 179.9838 -0.02 -0.001 179.9952 0.006 179.996 0.0046 179.9873 -179.9845 0.0278 0.006 -179.9818 -179.9517 -0.0462 0.0581 179.9636 -0.0103 -179.9926 179.9803 -0.002 -0.001 -179.9943 179.9874 -0.0058 0.0015 -179.9987 -179.9947 0.0051 -0.002 179.9986 179.9982 -0.0012 0.0018 -179.9989 -179.9989 0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 7503 NPrTT= 39739 LenC2= 6540 LenP2D= 21958.</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= 194 RedAO= T EigKep= 1.05D-03 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 139</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="69">0.01006 0.01181 0.01339 0.01414 0.01423 0.01487 0.01543 0.01593 0.01644 0.01739 0.01749 0.01769 0.01797 0.01811 0.01935 0.01952 0.01982 0.02057 0.02091 0.02120 0.02183 0.02330 0.12809 0.16000 0.16000 0.16000 0.16004 0.16058 0.16296 0.21426 0.22241 0.22449 0.22680 0.23510 0.24788 0.24966 0.25000 0.25000 0.25000 0.25048 0.26523 0.28896 0.31177 0.33232 0.35472 0.36006 0.36637 0.37386 0.37752 0.38040 0.39866 0.41521 0.41948 0.42748 0.42809 0.43383 0.43624 0.43962 0.44686 0.44821 0.46321 0.47373 0.47449 0.49706 0.51510 0.53408 0.57293 0.84270 0.97573</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.15587398D-06.</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">0.00167730 0.00000146 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000116 0.00000058 0.00000058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">2.66166 2.67830 2.40010 2.38698 2.56856 2.58858 2.66885 2.63981 1.93250 2.63923 1.93334 2.59802 2.63597 1.93496 2.62732 2.54681 2.68975 2.79204 2.70066 2.84331 2.06830 2.62095 2.74108 2.05186 2.61214 2.05646 2.05165 1.84808 2.02289 2.16161 2.04628 2.07529 2.18728 2.03884 2.05706 2.21315 2.01847 2.05157 2.01975 2.14740 2.03407 2.10171 2.13817 2.03804 2.10698 2.10201 2.19557 1.98561 2.07075 2.21073 2.00171 2.10356 2.20213 1.97750 2.14076 2.05503 2.08739 1.97044 1.93490 2.37785 1.84727 2.18973 2.24618 1.88402 2.19838 2.20079 1.91051 2.01261 2.36006 3.14158 0.00001 0.00001 3.14159 -0.00001 3.14144 3.14156 0.00005 -0.00026 -3.14139 -3.14126 0.00079 -3.14115 -0.00019 -0.00015 3.14081 3.14113 0.00062 -0.00093 -3.14143 0.00007 -3.14159 -3.14154 -0.00002 3.14157 -0.00005 -0.00001 3.14156 -0.00004 -3.14155 -0.00001 -3.14158 -3.14155 0.00020 -0.00004 -3.14147 3.14111 0.00019 -0.00039 -3.14131 0.00005 -3.14157 3.14156 -0.00005 0.00073 3.14116 -3.14101 -0.00058 -0.00002 -3.14158 -3.14159 0.00004 0.00002 -3.14158 3.14158 -0.00002 -0.00002 3.14159 3.14158 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00055 -0.00023 -0.00031 -0.00023 -0.00032 0.00017 0.00047 0.00024 -0.00017 0.00027 -0.00015 -0.00029 0.00003 0.00003 0.00012 -0.00031 0.00011 -0.00020 -0.00014 -0.00011 0.00001 0.00038 -0.00062 0.00001 0.00023 -0.00007 -0.00021 -0.00046 -0.00005 -0.00017 0.00017 0.00000 -0.00012 0.00020 -0.00008 -0.00035 0.00007 0.00028 0.00004 0.00001 0.00005 -0.00006 0.00002 -0.00008 0.00006 0.00014 -0.00029 0.00015 0.00029 -0.00005 -0.00024 0.00018 -0.00025 0.00007 -0.00001 -0.00003 0.00004 -0.00012 0.00042 -0.00030 -0.00018 -0.00001 0.00018 -0.00019 0.00020 -0.00001 0.00041 -0.00035 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00002 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 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">0.00012 0.00000 -0.00015 -0.00016 0.00001 0.00003 0.00004 0.00023 0.00000 0.00021 0.00000 -0.00008 0.00005 -0.00004 -0.00006 0.00001 -0.00001 0.00008 0.00002 0.00014 -0.00003 -0.00004 0.00005 0.00001 0.00001 0.00003 0.00004 -0.00012 0.00004 0.00007 -0.00001 -0.00006 0.00005 -0.00002 -0.00003 -0.00012 0.00019 -0.00007 -0.00002 0.00010 -0.00007 -0.00003 0.00001 -0.00010 0.00009 0.00007 0.00009 -0.00016 -0.00003 -0.00003 0.00006 0.00014 0.00001 -0.00016 0.00007 -0.00007 0.00000 -0.00022 0.00006 0.00016 0.00001 0.00024 -0.00025 -0.00006 -0.00016 0.00022 0.00011 -0.00019 0.00008 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 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00159 -0.00055 0.00015 0.00025 -0.00058 0.00027 0.00097 -0.00008 -0.00039 0.00007 -0.00035 -0.00036 -0.00006 0.00018 0.00045 -0.00056 0.00021 -0.00078 -0.00039 -0.00076 0.00009 0.00088 -0.00160 0.00000 0.00041 -0.00025 -0.00063 -0.00161 -0.00029 -0.00076 0.00088 -0.00012 -0.00046 0.00112 -0.00066 -0.00118 -0.00043 0.00161 0.00021 -0.00033 0.00037 -0.00004 0.00007 0.00005 -0.00013 0.00041 -0.00139 0.00099 0.00117 -0.00003 -0.00114 0.00036 -0.00105 0.00069 -0.00034 0.00006 0.00028 0.00014 0.00149 -0.00163 -0.00064 -0.00095 0.00159 -0.00059 0.00150 -0.00091 0.00135 -0.00115 -0.00020 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00038 0.00008 -0.00013 0.00024 0.00024 0.00004 0.00004 -0.00089 0.00114 -0.00069 0.00134 0.00213 -0.00163 0.00213 -0.00164 -0.00015 0.00004 -0.00014 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 0.00012 -0.00008 0.00000 -0.00005 -0.00001 -0.00039 0.00009 -0.00029 0.00114 -0.00101 0.00104 -0.00112 -0.00010 -0.00005 0.00000 0.00005 -0.00273 0.00129 -0.00236 0.00165 0.00003 -0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00147 -0.00055 0.00000 0.00009 -0.00057 0.00030 0.00101 0.00015 -0.00039 0.00027 -0.00035 -0.00045 -0.00002 0.00013 0.00038 -0.00055 0.00020 -0.00070 -0.00037 -0.00063 0.00006 0.00084 -0.00155 0.00001 0.00042 -0.00022 -0.00059 -0.00173 -0.00025 -0.00069 0.00086 -0.00017 -0.00041 0.00110 -0.00069 -0.00130 -0.00024 0.00154 0.00019 -0.00023 0.00030 -0.00006 0.00008 -0.00005 -0.00003 0.00048 -0.00131 0.00083 0.00114 -0.00006 -0.00108 0.00050 -0.00104 0.00054 -0.00027 -0.00001 0.00028 -0.00008 0.00155 -0.00147 -0.00063 -0.00071 0.00134 -0.00065 0.00134 -0.00069 0.00147 -0.00134 -0.00013 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00038 0.00008 -0.00013 0.00024 0.00025 0.00004 0.00005 -0.00091 0.00115 -0.00070 0.00135 0.00216 -0.00165 0.00215 -0.00166 -0.00015 0.00004 -0.00014 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 0.00012 -0.00008 0.00000 -0.00005 -0.00001 -0.00039 0.00010 -0.00029 0.00116 -0.00103 0.00105 -0.00113 -0.00010 -0.00005 0.00000 0.00005 -0.00276 0.00131 -0.00239 0.00167 0.00003 -0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.66019 2.67775 2.40010 2.38707 2.56798 2.58888 2.66986 2.63996 1.93211 2.63950 1.93299 2.59757 2.63595 1.93509 2.62771 2.54626 2.68995 2.79134 2.70029 2.84269 2.06836 2.62179 2.73953 2.05187 2.61256 2.05625 2.05107 1.84635 2.02264 2.16092 2.04715 2.07512 2.18687 2.03994 2.05638 2.21184 2.01823 2.05311 2.01994 2.14716 2.03437 2.10165 2.13825 2.03799 2.10694 2.10249 2.19426 1.98643 2.07189 2.21067 2.00063 2.10405 2.20109 1.97803 2.14050 2.05502 2.08767 1.97037 1.93644 2.37638 1.84664 2.18902 2.24752 1.88337 2.19972 2.20010 1.91198 2.01127 2.35993 3.14158 0.00000 -0.00001 -3.14159 0.00000 -3.14137 -3.14154 -0.00008 -0.00002 -3.14114 -3.14122 0.00084 3.14113 0.00096 -0.00085 -3.14102 -3.13990 -0.00102 0.00122 3.14009 -0.00007 -3.14155 3.14151 0.00003 3.14155 -0.00006 -0.00003 3.14154 0.00009 3.14155 -0.00002 3.14155 -3.14156 -0.00020 0.00006 3.14142 -3.14091 -0.00083 0.00066 3.14074 -0.00005 3.14157 3.14156 0.00000 -0.00203 -3.14072 3.13978 0.00109 0.00001 3.14159 -3.14156 0.00001 -0.00002 3.14158 3.14159 0.00000 0.00002 -3.14159 -3.14158 0.00000</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">0.000619 0.000168 0.006509 0.001678</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">-5.676107e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">15 18 11 13 10 12 6 11 20 13 21 12 15 22 12 14 10 11 14 13 19 16 17 23 18 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4085 1.4173 1.2701 1.2631 1.3592 1.3698 1.4123 1.3969 1.0226 1.3966 1.0231 1.3748 1.3949 1.0239 1.3903 1.3477 1.4234 1.4775 1.4291 1.5046 1.0945 1.3869 1.4505 1.0858 1.3823 1.0882 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0006|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">15 10 6 6 11 5 5 13 12 12 15 12 10 10 11 4 4 9 2 2 5 4 4 7 3 3 6 8 8 9 1 1 7 15 15 17 16 16 18 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">18 12 11 20 20 13 21 21 15 22 22 14 11 14 14 9 13 13 5 9 9 7 8 8 6 10 10 9 19 19 7 16 16 17 23 23 18 24 24 17 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">105.8872 115.9031 123.8512 117.2434 118.9054 125.322 116.8169 117.8611 126.804 115.6498 117.5462 115.7229 123.0368 116.5438 120.4194 122.5082 116.7709 120.721 120.4362 125.797 113.7668 118.6453 126.6653 114.6894 120.525 126.1727 113.3023 122.6568 117.7448 119.5985 112.898 110.8614 136.2406 105.8408 125.4625 128.6967 107.9463 125.9579 126.0958 109.4643 115.3142 135.2214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">18 18 15 15 12 12 10 10 11 11 20 20 6 6 20 20 5 5 21 21 15 15 22 22 12 12 22 22 14 14 12 12 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 1 1 7 7 15 15 23 23 16 16 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">15 15 18 18 10 10 12 12 6 6 6 6 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 12 12 14 14 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">7 16 17 25 9 13 7 8 13 21 13 21 2 9 2 9 3 10 3 10 4 8 4 8 1 16 1 16 4 7 9 19 4 13 4 13 2 5 2 5 8 19 8 19 3 6 3 6 17 23 17 23 18 24 18 24 1 25 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.9994 0.0004 0.0003 -180.0003 -0.0004 -180.009 -180.0018 0.0028 -0.0146 -179.9884 -179.9808 0.0454 180.0256 -0.0107 -0.0087 -180.045 -180.0266 0.0357 -0.0531 180.0092 0.0042 -179.9999 180.0031 -0.0009 179.9985 -0.0029 -0.0005 179.9982 -0.0023 180.0022 -0.0008 180.0007 -179.9976 0.0114 -0.0022 180.0068 -180.0274 0.0112 -0.0226 180.016 0.0028 180.0014 179.9983 -0.0031 0.0416 -180.0248 180.0332 -0.0333 -0.0009 180.0009 -179.9996 0.0023 0.0011 180.0007 179.9992 -0.0012 -0.0009 -180.0001 -180.0005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="4.271624"
                                 y3="0.904386"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.376372"
                                 y3="1.385714"
                                 z3="-0.000732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.054157"
                                 y3="-2.827906"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.165914"
                                 y3="-0.223639"
                                 z3="0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.97007"
                                 y3="-0.820691"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.096594"
                                 y3="-1.913743"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.98998"
                                 y3="1.335543"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.187868"
                                 y3="2.221616"
                                 z3="-0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.068545"
                                 y3="0.706725"
                                 z3="-0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.173047"
                                 y3="-0.381626"
                                 z3="0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.521322"
                                 y3="0.517961"
                                 z3="0.000245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.632496"
                                 y3="1.085482"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.694976"
                                 y3="-1.798725"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.512597"
                                 y3="2.014248"
                                 z3="-0.000325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.97762"
                                 y3="0.332731"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.03878"
                                 y3="-1.038548"
                                 z3="0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.442558"
                                 y3="-1.372159"
                                 z3="0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.145484"
                                 y3="-0.198892"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.169363"
                                 y3="2.902257"
                                 z3="-0.000386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.971564"
                                 y3="-1.038327"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.533584"
                                 y3="-2.842593"
                                 z3="-0.000755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.310281"
                                 y3="2.314695"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.214741"
                                 y3="-1.736868"
                                 z3="0.000756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.830675"
                                 y3="-2.374767"
                                 z3="0.000578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.171007"
                                 y3="0.095028"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H7N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7N5O3/c16-8-5-4-11-10(12-6-2-1-3-18-6)13-7(5)9(17)15-14-8/h1-4,12,14-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,14,9,15,10,11,13,12,8,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2,16.1,17.1/rA:25OO1O1N2NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;;;s4s9;s2s5s9;s4s7s8;s3s6s10;s8s9;s1s7;s15;s16;s1s17;s14;s5;s6;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 8.661380 0.000000 6.503380 5.365790 0.000000 4.257851 4.818960 2.875896 0.000000 8.420298 2.243503 3.539980 4.178856 0.000000 7.888757 3.538962 2.237687 3.674290 1.399187 0.000000 2.322024 6.366550 5.157623 2.399639 6.338102 6.035818 0.000000 4.649964 4.271100 5.123293 2.470715 4.853935 5.055876 2.351201 0.000000 6.343249 2.405638 3.677309 2.420410 2.439016 2.814913 4.106950 2.414920 0.000000 5.594486 3.658522 2.449167 1.348249 2.831275 2.459149 3.599084 2.783424 1.409406 0.000000 7.802521 1.218239 4.157130 3.761074 1.411866 2.468517 5.571615 3.743575 1.464989 2.514687 0.000000 3.643631 5.017858 4.261385 1.389783 4.981677 4.785547 1.380324 1.401356 2.727468 2.326455 4.192408 0.000000 6.550353 4.162996 1.212379 2.437993 2.476409 1.406329 4.837617 4.293544 2.533147 1.510159 2.950013 3.706181 0.000000 5.889737 2.931938 4.863807 2.797416 3.751807 4.235346 3.567728 1.340861 1.420808 2.419815 2.504766 2.337527 3.817332 0.000000 1.414650 7.428995 5.122973 2.866224 7.042782 6.476320 1.407503 3.686218 5.060005 4.211691 6.501581 2.462974 5.135782 4.794742 0.000000 2.301064 7.801380 4.466983 2.986208 7.012235 6.197482 2.595436 4.586930 5.397291 4.262749 6.742229 3.209627 4.794405 5.480383 1.372642 0.000000 2.282953 9.240097 5.686218 4.428180 8.430684 7.558580 3.653326 5.861405 6.834927 5.702296 8.185105 4.533936 6.152340 6.850666 2.247820 1.442875 0.000000 1.407428 9.652809 6.734038 4.979631 9.136737 8.418584 3.508803 5.856919 7.270650 6.321173 8.696402 4.692193 7.025052 7.016269 2.232097 2.267868 1.367721 0.000000 6.743723 2.677833 5.837675 3.901890 4.135564 4.904448 4.444629 2.095136 2.197846 3.431695 2.740923 3.339324 4.724857 1.104492 5.752730 6.531056 7.873254 7.945068 0.000000 9.445139 2.496043 4.306817 5.201673 1.024869 2.069267 7.355158 5.788867 3.387141 3.854865 2.127260 5.993000 3.363664 4.613314 8.066556 8.010344 9.420039 10.151813 4.835342 0.000000 8.658009 4.311481 2.479471 4.532682 2.068480 1.026510 6.925791 6.069599 3.839791 3.410058 3.360577 5.725906 2.114271 5.260541 7.244202 6.815464 8.110550 9.072782 5.904608 2.307198 0.000000 2.415748 6.750877 6.145388 3.322868 7.019505 6.863963 1.030209 2.499882 4.664728 4.404965 6.102118 2.079886 5.741281 3.834666 2.091297 3.431465 4.259049 3.788997 4.518013 8.016734 7.794125 0.000000 3.347684 7.293373 3.446166 2.547068 6.252301 5.314279 3.080621 4.630564 4.931297 3.648806 6.163333 3.235608 3.910206 5.288092 2.205725 1.080135 2.257472 3.309777 6.382934 7.220176 5.853706 4.052689 0.000000 3.326467 9.945398 5.902252 5.136862 8.936905 7.940664 4.672895 6.805330 7.556112 6.325922 8.838763 5.440407 6.551026 7.713660 3.280908 2.235256 1.075108 2.198531 8.766271 9.892925 8.377332 5.323856 2.692587 0.000000 2.064635 10.626056 7.794007 6.013542 10.182337 9.482805 4.361177 6.705048 8.262227 7.359506 9.701552 5.626376 8.090735 7.919670 3.202222 3.331042 2.267195 1.066811 8.800131 11.200062 10.139463 4.453328 4.359803 2.810049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9943552 0.2300128 0.1868020</array>
                  </module>
               </module>
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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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13240 0.85928 0.95876 0.88470 0.99847 1.18512 1.23788 0.18828 0.34942 0.46450 1.13242 0.85926 0.96785 0.84621 1.17954 1.18181 1.05518 0.31648 0.33561 0.37158 1.13243 0.85923 0.97126 0.84450 1.24485 1.12557 1.04110 0.38425 0.24790 0.36128 1.15970 0.83027 0.88385 0.76463 1.01833 1.04711 0.87263 0.06719 0.12105 0.28808 1.15920 0.83108 0.83035 0.73127 0.95049 0.91262 1.22070 0.16917 0.08595 0.47035 1.15920 0.83110 0.83279 0.71978 0.94825 0.92379 1.21139 0.10851 0.13852 0.46744 1.15907 0.83120 0.82526 0.72173 0.96743 0.99834 1.17181 0.07033 0.15103 0.44343 1.15976 0.83032 0.88861 0.73945 0.96820 1.10367 0.85224 -0.04016 0.24037 0.29495 1.17421 0.81396 0.75100 0.40799 0.90641 0.92691 0.82939 -0.04479 -0.15532 0.25545 1.17435 0.81383 0.76638 0.41576 0.89237 0.92977 0.76498 0.01843 0.02261 0.20745 1.17441 0.81395 0.79007 0.16620 0.92632 0.83091 0.78610 0.13452 0.02998 0.15879 1.17439 0.81429 0.77813 0.27582 0.85646 0.87149 0.80366 0.00888 0.24100 0.19106 1.17442 0.81395 0.78986 0.17719 0.82997 0.92122 0.78432 0.03225 0.14108 0.15405 1.17444 0.81400 0.77118 0.54227 0.89333 0.96868 0.71162 0.11287 0.17035 0.18011 1.17436 0.81423 0.77280 0.24768 0.72204 0.90329 0.90994 -0.06691 0.01922 0.20772 1.17430 0.81424 0.75211 0.51326 0.93692 0.89896 0.81664 0.07222 0.10693 0.24303 1.17434 0.81421 0.75562 0.48579 0.89204 0.94965 0.80089 0.00194 0.12400 0.26113 1.17443 0.81417 0.77347 0.45136 0.89605 0.79823 0.86438 0.11198 0.05028 0.24474 0.50490 0.21064 0.48417 0.17994 0.48363 0.17599 0.47660 0.16670 0.50382 0.17152 0.51491 0.22053 0.51893 0.21232</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3573 -1.3807 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4262</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.0995 -104.7342 -104.3912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.8558 -0.0034 0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.9754 -7.6593 -7.3162 17.8558 -0.0034 0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.0702 7.0083 -0.0114 -3.3068 -116.6539 0.0125 -10.4808 3.7892 -0.0082 -0.0277</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4785.1821 -1355.1329 -102.7635 417.5760 -0.2599 39.8724 0.0783 -0.1491 0.0500 -993.0772 -995.0498 -246.2001 0.0914 0.0045 2.5648</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.265192"
                                 y3="0.906766"
                                 z3="0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.413786"
                                 y3="1.471355"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.983988"
                                 y3="-2.859769"
                                 z3="0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.164545"
                                 y3="-0.230771"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.972976"
                                 y3="-0.801913"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.086105"
                                 y3="-1.90102"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.962062"
                                 y3="1.299276"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.179789"
                                 y3="2.211626"
                                 z3="-0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.090827"
                                 y3="0.699908"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.184411"
                                 y3="-0.397519"
                                 z3="-0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.558759"
                                 y3="0.532189"
                                 z3="-0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.607265"
                                 y3="1.065531"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.692207"
                                 y3="-1.813858"
                                 z3="-0.000447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.511799"
                                 y3="2.006479"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.975439"
                                 y3="0.340739"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.044003"
                                 y3="-1.04451"
                                 z3="0.000202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.457303"
                                 y3="-1.370985"
                                 z3="0.000346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.16827"
                                 y3="-0.185559"
                                 z3="0.00042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.162834"
                                 y3="2.886294"
                                 z3="-0.000393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.974522"
                                 y3="-1.008534"
                                 z3="0.000486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.50684"
                                 y3="-2.833583"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.241904"
                                 y3="2.284228"
                                 z3="0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.191846"
                                 y3="-1.717408"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.881647"
                                 y3="-2.373075"
                                 z3="0.000394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.220469"
                                 y3="0.082016"
                                 z3="0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H7N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7N5O3/c16-8-5-4-11-10(12-6-2-1-3-18-6)13-7(5)9(17)15-14-8/h1-4,12,14-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,14,9,15,10,11,13,12,8,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2,16.1,17.1/rA:25OO1O1N2NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;;;s4s9;s2s5s9;s4s7s8;s3s6s10;s8s9;s1s7;s15;s16;s1s17;s14;s5;s6;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 8.697323 0.000000 6.460704 5.524686 0.000000 4.255503 4.884501 2.868930 0.000000 8.413502 2.315613 3.628887 4.176755 0.000000 7.869259 3.624314 2.310432 3.654648 1.412295 0.000000 2.336338 6.378170 5.096751 2.360533 6.296005 5.977113 0.000000 4.632550 4.298225 5.134763 2.466550 4.844553 5.035924 2.328069 0.000000 6.359385 2.447707 3.727787 2.439849 2.407894 2.784852 4.096969 2.436670 0.000000 5.603511 3.731160 2.470394 1.359223 2.817735 2.424243 3.574830 2.795872 1.423353 0.000000 7.832913 1.270081 4.258501 3.800671 1.396927 2.478691 5.573858 3.773321 1.477483 2.549880 0.000000 3.661372 5.037425 4.235572 1.369817 4.946307 4.737236 1.374814 1.390319 2.722752 2.313140 4.200025 0.000000 6.549229 4.266101 1.263133 2.440018 2.495183 1.396620 4.800551 4.300224 2.545175 1.504617 2.997991 3.684895 0.000000 5.880731 2.950913 4.894789 2.795607 3.734228 4.212718 3.545116 1.347715 1.429127 2.426188 2.522613 2.318580 3.824594 0.000000 1.408492 7.475222 5.091200 2.868406 7.041742 6.462801 1.394893 3.668198 5.078981 4.224852 6.537002 2.476605 5.140934 4.786439 0.000000 2.301909 7.870718 4.418130 2.992232 7.021171 6.189655 2.581459 4.582058 5.423050 4.277626 6.788405 3.223347 4.798289 5.483053 1.386945 0.000000 2.285838 9.315317 5.641288 4.441606 8.449465 7.562006 3.654658 5.859840 6.867795 5.725083 8.238891 4.556249 6.165437 6.858385 2.264050 1.450518 0.000000 1.417295 9.724257 6.708329 5.003930 9.162002 8.430748 3.533342 5.860736 7.312903 6.356216 8.756495 4.729482 7.051064 7.030530 2.255105 2.291355 1.382283 0.000000 6.725924 2.658729 5.865742 3.890088 4.108466 4.875531 4.419660 2.094671 2.187572 3.426476 2.736863 3.314910 4.723655 1.094496 5.734257 6.523985 7.870873 7.948671 0.000000 9.436138 2.542493 4.399026 5.197588 1.022637 2.088696 7.310416 5.775716 3.351786 3.839047 2.092418 5.954669 3.379666 4.591378 8.063648 8.018606 9.438787 10.176125 4.803673 0.000000 8.625236 4.399436 2.522987 4.500410 2.084458 1.023079 6.854882 6.043459 3.806658 3.365721 3.366172 5.668239 2.081521 5.235111 7.217774 6.790752 8.097331 9.070257 5.875657 2.341985 0.000000 2.447671 6.705146 6.071828 3.262000 6.938949 6.775248 1.023935 2.422781 4.613311 4.351024 6.059484 2.038939 5.680805 3.763965 2.077311 3.424013 4.274175 3.829291 4.445695 7.932156 7.696756 0.000000 3.344407 7.335025 3.375043 2.513969 6.232429 5.281144 3.025423 4.589331 4.917795 3.625082 6.174961 3.202444 3.885251 5.252078 2.202269 1.085800 2.291791 3.347486 6.336980 7.201343 5.806967 4.001949 0.000000 3.337271 10.059062 5.885792 5.180784 8.992936 7.981724 4.691497 6.829174 7.619621 6.379646 8.926423 5.485832 6.597597 7.749623 3.316386 2.267603 1.088234 2.206213 8.791228 9.950178 8.401118 5.353384 2.768561 0.000000 2.122103 10.724628 7.781921 6.063996 10.231698 9.515500 4.428967 6.745260 8.334232 7.420391 9.789584 5.698716 8.136632 7.968157 3.255327 3.370311 2.284724 1.085688 8.839895 11.247983 10.154863 4.547385 4.412224 2.796411 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9866576 0.2291068 0.1859324</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= 187 187 188 188 188 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 7503 NPrTT= 39739 LenC2= 6539 LenP2D= 21943.</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= 194 RedAO= T EigKep= 1.15D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 187 188 188 188 188 MxSgAt= 25 MxSgA2= 25.</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">-883.185145261519</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.128629983319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056515278200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.348922011093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220292027773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.904774665385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.444147345707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.291576715309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.386802049924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.458640198238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167063482928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.508024136761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049383938523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.561370021202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053345884441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.563817294672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002447273470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565721066614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001903771942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565845604402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124537788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565870184199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024579796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565872080594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001896396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966268454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094187860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966189992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966486954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966558572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966578722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966580464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966580589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966580620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.565966580645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-883.565966581</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.802440648335e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.510806807775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.523949207970e+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=182739246.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133836 IEndB=      133836 NGot=   939524096 MDV=   760492191</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492191 LenY=   760454114</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=  18915 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">-1.40555993e-01 -5.43220983e-01 2.76588638e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008369792 -0.005344353 0.000003157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046288106 0.062852124 0.000028521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051823361 -0.058793533 -0.000000493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021039221 0.011005547 0.000003992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005171106 0.002444353 0.000051116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001643134 0.004618183 0.000005731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004773674 -0.013250113 -0.000002436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016012710 -0.000363139 -0.000001993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005488299 -0.001438251 0.000055615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003667390 -0.005372675 -0.000001068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018218084 -0.053877203 -0.000148888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014948503 0.000694207 -0.000023392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044113218 0.040066524 -0.000001513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326938 0.005271207 0.000032783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004617010 0.025657887 0.000000703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623071 -0.009004340 0.000005107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004652049 -0.002459903 -0.000002660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006266954 0.008047673 -0.000000319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003197463 -0.005621669 -0.000010683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002018717 0.006398592 -0.000004264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006854673 0.001482402 0.000010108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005132630 -0.005212526 0.000002003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005133930 0.000612202 0.000000699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005665813 -0.007444628 0.000000005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015223374 -0.000968568 -0.000001833</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062852124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017114690</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579088375957</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579099605248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011229291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.578953438643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000146166605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579164259454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210820811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579172296212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008036758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579172659993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579172763642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579172768349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579172768827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579172768998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579172768992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579172768985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-883.579172769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.797796210452e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.501514154150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.519523645608e+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=182739246.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133836 IEndB=      133836 NGot=   939524096 MDV=   760492191</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492191 LenY=   760454114</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-18.839507 -18.758713 -18.754522 -14.102844 -14.099695 -14.072836 -14.036265 -14.030845 -10.034735 -10.034139 -10.033544 -10.005639 -9.994399 -9.977872 -9.958875 -9.954824 -9.915185 -9.908530 -1.031946 -1.001980 -0.967802 -0.958011 -0.935468 -0.887465 -0.851986 -0.797203 -0.767091 -0.737481 -0.699128 -0.665820 -0.645840 -0.607019 -0.580474 -0.568696 -0.553049 -0.545467 -0.514538 -0.499976 -0.490648 -0.470148 -0.448167 -0.440666 -0.429437 -0.428029 -0.408870 -0.400167 -0.379578 -0.377282 -0.374175 -0.368735 -0.363059 -0.342561 -0.336534 -0.313726 -0.295893 -0.287445 -0.260301 -0.253689 -0.235339 -0.231689 -0.224715 -0.211202 -0.190132 -0.120420 -0.099839 -0.034640 -0.024947 -0.005947 0.016746 0.023965 0.035757 0.050981 0.064248 0.092935 0.096237 0.104645 0.116548 0.121052 0.123871 0.136919 0.143127 0.147311 0.158398 0.166959 0.191029 0.201771 0.213889 0.217476 0.227457 0.235342 0.244428 0.249979 0.255310 0.267363 0.276054 0.278533 0.288833 0.292445 0.296845 0.310154 0.315370 0.328391 0.331822 0.333762 0.340409 0.347409 0.354049 0.365051 0.367260 0.386411 0.393393 0.394515 0.397004 0.403200 0.412408 0.414083 0.422739 0.435000 0.448478 0.448982 0.473087 0.474296 0.495924 0.516415 0.538903 0.543543 0.562619 0.581275 0.600649 0.601327 0.607723 0.613446 0.631734 0.640353 0.663971 0.678571 0.703169 0.718191 0.725370 0.737516 0.762094 0.768296 0.774640 0.787436 0.806298 0.814675 0.815331 0.825183 0.846516 0.849711 0.868188 0.892199 0.910296 0.952292 0.959288 0.966606 0.986496 1.006434 1.016022 1.030731 1.096397 1.108395 1.142731 1.168059 1.216322 1.245357 1.265368 1.295996 1.355713 1.389347 1.420982 1.470293 1.482428 1.656810 1.693796 1.735151 22.264194 22.365887 22.429504 22.439952 22.512491 22.535747 22.575940 22.585147 22.688857 22.708418 31.373625 31.445596 31.450019 31.506509 31.537424 41.483741 41.529542 41.566512</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">29.116226 29.117489 29.117750 22.045886 22.045683 22.043913 22.045638 22.044313 15.956415 15.956068 15.956586 15.957303 15.953158 15.954282 15.957109 15.951957 15.955694 15.955213 2.453298 2.095847 2.503246 1.899565 2.530130 1.981374 2.107997 2.266412 1.780674 1.789710 1.806511 1.731309 1.797375 1.795433 1.655455 1.687805 1.620671 1.757119 1.598627 1.694178 1.509094 1.697431 1.198351 1.617213 1.834320 1.356217 1.602313 1.474628 2.447925 1.481444 1.514494 2.043637 1.572203 1.485587 2.236675 1.581551 1.880343 2.006574 1.669982 1.496196 2.359883 2.333422 2.044443 2.248653 1.513813 1.880325 1.830244 2.016571 2.172299 2.044413 1.271771 2.687994 1.771843 1.478672 2.386525 2.349021 1.875005 1.775819 1.432300 1.774875 1.822431 2.198440 1.618162 1.559212 1.799482 1.403539 1.966581 1.995392 1.581807 1.214926 2.501951 1.603017 1.606181 1.590567 1.233722 1.653272 1.290025 1.465152 1.267834 1.969169 2.000792 2.127362 1.948966 1.344652 2.118652 2.355113 1.388447 1.919702 1.339817 1.388793 2.555598 2.061554 2.075570 1.567169 2.369196 2.277962 2.008326 1.512842 2.506079 2.789344 1.716389 2.328098 1.876536 3.329282 2.816783 2.174659 2.053838 2.618124 3.544692 2.409312 2.524938 2.086080 2.059588 2.759118 2.669189 2.650423 2.354625 2.175463 2.420990 2.500848 2.637692 2.359687 2.656966 2.672389 2.864660 2.577768 2.728760 2.510924 2.590685 3.005949 2.744886 2.596581 2.495230 2.649077 2.648589 2.687336 2.796448 2.881210 2.799957 2.961489 2.740734 2.897723 2.816436 2.728443 2.610063 2.888268 2.938228 2.795218 3.278093 3.078980 3.677226 2.879001 3.891177 3.961948 4.165550 5.143018 5.359623 5.233456 57.413785 57.404945 57.397287 57.399426 57.399826 57.403332 57.402515 57.397173 57.390266 57.386372 80.095912 80.057157 80.064566 80.071363 80.069732 105.844916 105.845260 105.840199</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.797796210452D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT807.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-17T01:10:01.000+01:00</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N N N N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.258817 -0.245927 -0.212355 -0.052860 -0.361198 -0.340771 -0.339637 -0.037402 0.134795 -0.005930 0.188737 -0.015173 0.181698 -0.338853 0.295615 -0.328610 -0.259627 -0.179094 0.284464 0.335895 0.340381 0.356700 0.324659 0.264562 0.268749</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="58">-14.07284 -14.03626 -14.03084 -10.03473 -10.03414 -10.03354 -10.00564 -9.99440 -9.97787 -9.95887 -9.95482 -9.91519 -9.90853 -1.03195 -1.00198 -0.96780 -0.95801 -0.93547 -0.88746 -0.85199 -0.79720 -0.76709 -0.73748 -0.69913 -0.66582 -0.64584 -0.60702 -0.58047 -0.56870 -0.55305 -0.54547 -0.51454 -0.49998 -0.49065 -0.47015 -0.44817 -0.44067 -0.42944 -0.42803 -0.40887 -0.40017 -0.37958 -0.37728 -0.37418 -0.36874 -0.36306 -0.34256 -0.33653 -0.31373 -0.29589 -0.28744 -0.26030 -0.25369 -0.23534 -0.23169 -0.22471 -0.21120 -0.19013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.12042 -0.09984 -0.03464 -0.02495 -0.00595 0.01675 0.02397 0.03576 0.05098 0.06425 0.09294 0.09624 0.10464 0.11655 0.12105 0.12387 0.13692 0.14313 0.14731 0.15840 0.16696 0.19103 0.20177 0.21389 0.21748 0.22746 0.23534 0.24443 0.24998 0.25531 0.26736 0.27605 0.27853 0.28883 0.29244 0.29685 0.31015 0.31537 0.32839 0.33182 0.33376 0.34041 0.34741 0.35405 0.36505 0.36726 0.38641 0.39339 0.39452 0.39700 0.40320 0.41241 0.41408 0.42274 0.43500 0.44848 0.44898 0.47309 0.47430 0.49592 0.51642 0.53890 0.54354 0.56262 0.58128 0.60065 0.60133 0.60772 0.61345 0.63173 0.64035 0.66397 0.67857 0.70317 0.71819 0.72537 0.73752 0.76209 0.76830 0.77464 0.78744 0.80630 0.81467 0.81533 0.82518 0.84652 0.84971 0.86819 0.89220 0.91030 0.95229 0.95929 0.96661 0.98650 1.00643 1.01602 1.03073 1.09640 1.10839 1.14273 1.16806 1.21632 1.24536 1.26537 1.29600 1.35571 1.38935 1.42098 1.47029 1.48243 1.65681 1.69380 1.73515 22.26419 22.36589 22.42950 22.43995 22.51249 22.53575 22.57594 22.58515 22.68886 22.70842 31.37362 31.44560 31.45002 31.50651 31.53742 41.48374 41.52954 41.56651</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="194">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="194">-18.83951 -18.75871 -18.75452 -14.10284 -14.09970 -14.07284 -14.03626 -14.03084 -10.03473 -10.03414 -10.03354 -10.00564 -9.99440 -9.97787 -9.95887 -9.95482 -9.91519 -9.90853 -1.03195 -1.00198 -0.96780 -0.95801 -0.93547 -0.88746 -0.85199 -0.79720 -0.76709 -0.73748 -0.69913 -0.66582 -0.64584 -0.60702 -0.58047 -0.56870 -0.55305 -0.54547 -0.51454 -0.49998 -0.49065 -0.47015 -0.44817 -0.44067 -0.42944 -0.42803 -0.40887 -0.40017 -0.37958 -0.37728 -0.37418 -0.36874 -0.36306 -0.34256 -0.33653 -0.31373 -0.29589 -0.28744 -0.26030 -0.25369 -0.23534 -0.23169 -0.22471 -0.21120 -0.19013 -0.12042 -0.09984 -0.03464 -0.02495 -0.00595 0.01675 0.02397 0.03576 0.05098 0.06425 0.09294 0.09624 0.10464 0.11655 0.12105 0.12387 0.13692 0.14313 0.14731 0.15840 0.16696 0.19103 0.20177 0.21389 0.21748 0.22746 0.23534 0.24443 0.24998 0.25531 0.26736 0.27605 0.27853 0.28883 0.29244 0.29685 0.31015 0.31537 0.32839 0.33182 0.33376 0.34041 0.34741 0.35405 0.36505 0.36726 0.38641 0.39339 0.39452 0.39700 0.40320 0.41241 0.41408 0.42274 0.43500 0.44848 0.44898 0.47309 0.47430 0.49592 0.51642 0.53890 0.54354 0.56262 0.58128 0.60065 0.60133 0.60772 0.61345 0.63173 0.64035 0.66397 0.67857 0.70317 0.71819 0.72537 0.73752 0.76209 0.76830 0.77464 0.78744 0.80630 0.81467 0.81533 0.82518 0.84652 0.84971 0.86819 0.89220 0.91030 0.95229 0.95929 0.96661 0.98650 1.00643 1.01602 1.03073 1.09640 1.10839 1.14273 1.16806 1.21632 1.24536 1.26537 1.29600 1.35571 1.38935 1.42098 1.47029 1.48243 1.65681 1.69380 1.73515 22.26419 22.36589 22.42950 22.43995 22.51249 22.53575 22.57594 22.58515 22.68886 22.70842 31.37362 31.44560 31.45002 31.50651 31.53742 41.48374 41.52954 41.56651</array>
                        <matrix cols="194"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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>
                        </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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13238 0.85931 0.95702 0.88399 0.99360 1.19094 1.23788 0.18541 0.35441 0.46377 1.13253 0.85917 0.97323 0.86710 1.17626 1.13756 1.05784 0.34355 0.34139 0.38754 1.13255 0.85914 0.97665 0.86555 1.21133 1.11509 1.04045 0.38998 0.27568 0.37529 1.15971 0.83024 0.88625 0.76100 1.01543 1.04977 0.87376 0.07387 0.10737 0.28513 1.15919 0.83110 0.83071 0.72474 0.95348 0.91360 1.21698 0.16709 0.08115 0.46262 1.15920 0.83111 0.83280 0.71638 0.94995 0.92459 1.20777 0.10461 0.13895 0.46091 1.15905 0.83120 0.82629 0.71143 0.97243 1.00600 1.17117 0.05992 0.15003 0.44140 1.15977 0.83029 0.89044 0.74400 0.96948 1.09813 0.85409 -0.03031 0.23080 0.29375 1.17424 0.81398 0.74947 0.42737 0.90033 0.92097 0.82434 -0.06407 -0.15232 0.25816 1.17438 0.81383 0.76664 0.42607 0.88907 0.92655 0.75990 0.01786 0.00453 0.20983 1.17446 0.81401 0.78696 0.20346 0.91426 0.82488 0.77464 0.13690 0.02835 0.16920 1.17435 0.81427 0.77987 0.25876 0.85947 0.88262 0.80922 0.01256 0.23828 0.18901 1.17447 0.81399 0.78782 0.20445 0.82365 0.91317 0.77329 0.03567 0.13386 0.16476 1.17445 0.81400 0.77261 0.53898 0.89259 0.97006 0.70701 0.11296 0.17326 0.18110 1.17435 0.81426 0.77194 0.24705 0.72796 0.90390 0.90604 -0.06627 0.03131 0.20726 1.17432 0.81425 0.75192 0.52230 0.93378 0.89103 0.81386 0.07315 0.10664 0.24770 1.17438 0.81422 0.75534 0.49758 0.88851 0.94102 0.79465 0.00408 0.11979 0.26346 1.17446 0.81420 0.77114 0.46431 0.88609 0.78835 0.86494 0.10667 0.04669 0.25128 0.50876 0.20219 0.48402 0.17401 0.48420 0.17034 0.48102 0.16460 0.50112 0.17654 0.50988 0.23377 0.50960 0.22780</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N N N N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.258720 -0.276165 -0.241697 -0.042533 -0.340654 -0.326286 -0.328919 -0.040457 0.147534 0.011351 0.172889 -0.018410 0.174872 -0.337028 0.282210 -0.328955 -0.253042 -0.168139 0.289048 0.341975 0.345454 0.354382 0.322343 0.256343 0.262603</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">-2.75628762e-01 -6.06374133e-01 -1.47226870e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7006 -1.5412 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6930</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.8499 -105.9727 -104.7422</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.0799 -0.0018 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.6717 -8.4511 -7.2206 19.0799 -0.0018 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.2290 7.9975 0.0099 -2.9914 -123.9929 0.0382 -10.3515 4.0530 0.0009 0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4785.6850 -1374.5578 -103.5356 445.6735 -0.2579 58.5138 0.0423 -0.2030 0.0354 -1016.3218 -1004.6303 -248.1564 -0.0259 -0.0555 8.7994</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">-883.5791728</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.014E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.399E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.651536,-6.2831721,-5.3683639,14.1854476,-0.0013239,0.0005244</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H7N5O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2756288 -0.6063741 -0.0000147</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.26519239"
                        y3="0.90676648"
                        z3="0.00030727">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000164456 0.000238319 0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000340567 -0.000106098 -0.000027404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018633 0.000295867 -0.000053195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000472707 -0.000223731 -0.000004452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000589960 0.000032152 -0.000018703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000166824 -0.000427383 -0.000032539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000159238 0.000399349 -0.000002962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000325542 0.000076037 -0.000002963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000142398 0.000316752 -0.000018549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000379714 -0.000133348 -0.000052515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008339 0.000202712 0.000070501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000533969 -0.000315956 0.000015414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000235074 -0.000183461 0.000130965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000167367 -0.000069222 -0.000001379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000887052 0.000125118 0.000002074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000347330 -0.000592331 -0.000003116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000584067 -0.000297321 0.000001433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000351555 0.000129766 -0.000001208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021736 0.000026401 0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000148430 0.000120843 -0.000005496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000195739 0.000073110 0.000002303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000099238 0.000059086 -0.000000707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000063486 0.000067247 0.000001126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000071525 0.000101698 0.000000276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000236005 0.000084394 -0.000000005</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.4137865"
                        y3="1.47135488"
                        z3="-0.00010732"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.98398826"
                        y3="-2.85976945"
                        z3="0.00023825"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.16454458"
                        y3="-0.23077128"
                        z3="-0.00010418"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.97297622"
                        y3="-0.80191345"
                        z3="-0.00017356"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.08610485"
                        y3="-1.90102013"
                        z3="-0.00002413"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.96206199"
                        y3="1.29927621"
                        z3="0.00006056"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.17978885"
                        y3="2.21162586"
                        z3="-0.00019234"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.09082699"
                        y3="0.69990758"
                        z3="-0.00037882"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.18441107"
                        y3="-0.39751894"
                        z3="-0.00024217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.55875929"
                        y3="0.53218872"
                        z3="-0.0004766"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.60726457"
                        y3="1.06553073"
                        z3="-0.0001128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69220701"
                        y3="-1.81385783"
                        z3="-0.00044683"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.51179915"
                        y3="2.00647923"
                        z3="-0.00031575"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.97543889"
                        y3="0.34073924"
                        z3="0.00016987"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.04400275"
                        y3="-1.04451041"
                        z3="0.00020164"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.45730309"
                        y3="-1.37098477"
                        z3="0.00034551"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.16827012"
                        y3="-0.18555934"
                        z3="0.00041969"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1628341"
                        y3="2.88629413"
                        z3="-0.0003925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.97452206"
                        y3="-1.00853386"
                        z3="0.00048625"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.50683965"
                        y3="-2.83358267"
                        z3="0.0000132"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.24190441"
                        y3="2.28422834"
                        z3="0.00009668"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.19184621"
                        y3="-1.71740789"
                        z3="0.00010167"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.88164729"
                        y3="-2.37307504"
                        z3="0.00039392"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.22046872"
                        y3="0.08201566"
                        z3="0.00052948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13869999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7N5O3/c16-8-5-4-11-10(12-6-2-1-3-18-6)13-7(5)9(17)15-14-8/h1-4,12,14-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,14,9,15,10,11,13,12,8,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2,16.1,17.1/rA:25OO1O1N2NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;;;s4s9;s2s5s9;s4s7s8;s3s6s10;s8s9;s1s7;s15;s16;s1s17;s14;s5;s6;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242578</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jan-2018</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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H7N5O3)]</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="O"
                        id="a1"
                        x3="4.26519"
                        y3="0.90677"
                        z3="0.00031"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.41379"
                        y3="1.47136"
                        z3="-0.00011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.98399"
                        y3="-2.85977"
                        z3="0.00024"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.16455"
                        y3="-0.23077"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.97298"
                        y3="-0.80191"
                        z3="-0.00017"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.0861"
                        y3="-1.90102"
                        z3="-0.00002"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.96206"
                        y3="1.29928"
                        z3="0.00006"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.17979"
                        y3="2.21163"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.09083"
                        y3="0.69991"
                        z3="-0.00038"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.18441"
                        y3="-0.39752"
                        z3="-0.00024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.55876"
                        y3="0.53219"
                        z3="-0.00048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.60727"
                        y3="1.06553"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69221"
                        y3="-1.81386"
                        z3="-0.00045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5118"
                        y3="2.00648"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.97544"
                        y3="0.34074"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.0440"
                        y3="-1.04451"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.4573"
                        y3="-1.37099"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.16827"
                        y3="-0.18556"
                        z3="0.00042"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.16283"
                        y3="2.88629"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.97452"
                        y3="-1.00853"
                        z3="0.00049"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.50684"
                        y3="-2.83358"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.2419"
                        y3="2.28423"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.19185"
                        y3="-1.71741"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.88165"
                        y3="-2.37308"
                        z3="0.00039"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.22047"
                        y3="0.08202"
                        z3="0.00053"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="C10H7N5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13869999999986</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/C10H7N5O3/c16-8-5-4-11-10(12-6-2-1-3-18-6)13-7(5)9(17)15-14-8/h1-4,12,14-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,14,9,15,10,11,13,12,8,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2,16.1,17.1/rA:25OO1O1N2NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;;;s4s9;s2s5s9;s4s7s8;s3s6s10;s8s9;s1s7;s15;s16;s1s17;s14;s5;s6;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5387.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=000242578-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">000242578</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000897 0.000242 0.006749 0.001986</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.141937e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1218.6317748075</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="O"
                                 id="a1"
                                 x3="4.265192"
                                 y3="0.906766"
                                 z3="0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.413786"
                                 y3="1.471355"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.983988"
                                 y3="-2.859769"
                                 z3="0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.164545"
                                 y3="-0.230771"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.972976"
                                 y3="-0.801913"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.086105"
                                 y3="-1.90102"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.962062"
                                 y3="1.299276"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.179789"
                                 y3="2.211626"
                                 z3="-0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.090827"
                                 y3="0.699908"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.184411"
                                 y3="-0.397519"
                                 z3="-0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.558759"
                                 y3="0.532189"
                                 z3="-0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.607265"
                                 y3="1.065531"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.692207"
                                 y3="-1.813858"
                                 z3="-0.000447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.511799"
                                 y3="2.006479"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.975439"
                                 y3="0.340739"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.044003"
                                 y3="-1.04451"
                                 z3="0.000202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.457303"
                                 y3="-1.370985"
                                 z3="0.000346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.16827"
                                 y3="-0.185559"
                                 z3="0.00042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.162834"
                                 y3="2.886294"
                                 z3="-0.000393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.974522"
                                 y3="-1.008534"
                                 z3="0.000486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.50684"
                                 y3="-2.833583"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.241904"
                                 y3="2.284228"
                                 z3="0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.191846"
                                 y3="-1.717408"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.881647"
                                 y3="-2.373075"
                                 z3="0.000394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.220469"
                                 y3="0.082016"
                                 z3="0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H7N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7N5O3/c16-8-5-4-11-10(12-6-2-1-3-18-6)13-7(5)9(17)15-14-8/h1-4,12,14-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,14,9,15,10,11,13,12,8,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2,16.1,17.1/rA:25OO1O1N2NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;;;s4s9;s2s5s9;s4s7s8;s3s6s10;s8s9;s1s7;s15;s16;s1s17;s14;s5;s6;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 8.697323 0.000000 6.460702 5.524685 0.000000 4.255502 4.884501 2.868930 0.000000 8.413501 2.315612 3.628887 4.176755 0.000000 7.869259 3.624314 2.310432 3.654649 1.412295 0.000000 2.336337 6.378170 5.096751 2.360532 6.296004 5.977113 0.000000 4.632550 4.298224 5.134762 2.466550 4.844552 5.035924 2.328070 0.000000 6.359384 2.447707 3.727787 2.439850 2.407894 2.784853 4.096969 2.436669 0.000000 5.603511 3.731160 2.470394 1.359223 2.817735 2.424243 3.574829 2.795872 1.423354 0.000000 7.832912 1.270080 4.258500 3.800671 1.396927 2.478691 5.573857 3.773320 1.477482 2.549879 0.000000 3.661371 5.037425 4.235572 1.369817 4.946307 4.737236 1.374813 1.390319 2.722752 2.313140 4.200025 0.000000 6.549229 4.266101 1.263133 2.440019 2.495183 1.396621 4.800551 4.300224 2.545175 1.504617 2.997991 3.684895 0.000000 5.880731 2.950913 4.894788 2.795607 3.734228 4.212717 3.545116 1.347715 1.429126 2.426188 2.522613 2.318580 3.824594 0.000000 1.408492 7.475222 5.091200 2.868405 7.041742 6.462801 1.394893 3.668199 5.078982 4.224852 6.537002 2.476605 5.140935 4.786439 0.000000 2.301908 7.870717 4.418130 2.992232 7.021171 6.189655 2.581459 4.582058 5.423050 4.277626 6.788405 3.223347 4.798289 5.483053 1.386945 0.000000 2.285838 9.315316 5.641288 4.441605 8.449464 7.562006 3.654658 5.859840 6.867795 5.725083 8.238891 4.556249 6.165437 6.858385 2.264049 1.450518 0.000000 1.417295 9.724256 6.708329 5.003929 9.162001 8.430748 3.533342 5.860736 7.312902 6.356216 8.756495 4.729481 7.051064 7.030530 2.255105 2.291355 1.382284 0.000000 6.725924 2.658729 5.865741 3.890088 4.108465 4.875531 4.419660 2.094670 2.187571 3.426476 2.736863 3.314910 4.723655 1.094496 5.734257 6.523984 7.870873 7.948671 0.000000 9.436137 2.542494 4.399026 5.197588 1.022637 2.088696 7.310416 5.775716 3.351786 3.839047 2.092418 5.954670 3.379666 4.591378 8.063648 8.018606 9.438787 10.176125 4.803673 0.000000 8.625236 4.399437 2.522988 4.500411 2.084458 1.023080 6.854882 6.043459 3.806659 3.365722 3.366172 5.668240 2.081522 5.235111 7.217774 6.790753 8.097331 9.070257 5.875657 2.341985 0.000000 2.447672 6.705145 6.071827 3.261999 6.938948 6.775248 1.023935 2.422781 4.613310 4.351023 6.059483 2.038938 5.680804 3.763965 2.077312 3.424012 4.274175 3.829291 4.445695 7.932155 7.696756 0.000000 3.344406 7.335024 3.375042 2.513969 6.232428 5.281144 3.025423 4.589331 4.917795 3.625082 6.174961 3.202444 3.885250 5.252078 2.202269 1.085801 2.291791 3.347486 6.336980 7.201342 5.806967 4.001949 0.000000 3.337270 10.059061 5.885792 5.180784 8.992936 7.981723 4.691496 6.829174 7.619621 6.379646 8.926422 5.485832 6.597597 7.749622 3.316386 2.267602 1.088234 2.206214 8.791227 9.950178 8.401118 5.353383 2.768561 0.000000 2.122103 10.724628 7.781921 6.063996 10.231698 9.515501 4.428967 6.745261 8.334233 7.420391 9.789584 5.698716 8.136632 7.968157 3.255328 3.370311 2.284725 1.085688 8.839895 11.247983 10.154864 4.547386 4.412225 2.796411 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H7N5O3</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="O"
                                 id="a1"
                                 x3="-4.296576"
                                 y3="-0.886456"
                                 z3="0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.375533"
                                 y3="-1.548232"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.994468"
                                 y3="2.821041"
                                 z3="0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.183443"
                                 y3="0.205074"
                                 z3="-0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.960216"
                                 y3="0.729832"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.085713"
                                 y3="1.838804"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.997987"
                                 y3="-1.304741"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.13351"
                                 y3="-2.241027"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.061362"
                                 y3="-0.750811"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.167296"
                                 y3="0.3567"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.531081"
                                 y3="-0.599547"
                                 z3="-0.000451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.640657"
                                 y3="-1.086187"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.690926"
                                 y3="1.767262"
                                 z3="-0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.467734"
                                 y3="-2.050814"
                                 z3="-0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.000563"
                                 y3="-0.334913"
                                 z3="0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.053605"
                                 y3="1.051018"
                                 z3="0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.463159"
                                 y3="1.393304"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.187361"
                                 y3="0.215917"
                                 z3="0.000446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.108872"
                                 y3="-2.937867"
                                 z3="-0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.964014"
                                 y3="0.92522"
                                 z3="0.000512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.516868"
                                 y3="2.766596"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.288845"
                                 y3="-2.286497"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.193964"
                                 y3="1.714328"
                                 z3="0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.876251"
                                 y3="2.400085"
                                 z3="0.00042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.242491"
                                 y3="-0.039855"
                                 z3="0.000555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H7N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7N5O3/c16-8-5-4-11-10(12-6-2-1-3-18-6)13-7(5)9(17)15-14-8/h1-4,12,14-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,14,9,15,10,11,13,12,8,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2,16.1,17.1/rA:25OO1O1N2NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;;;s4s9;s2s5s9;s4s7s8;s3s6s10;s8s9;s1s7;s15;s16;s1s17;s14;s5;s6;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9866577 0.2291068 0.1859324</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= 7503 NPrTT= 39739 LenC2= 6539 LenP2D= 21943.</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= 194 RedAO= T EigKep= 1.15D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 187 187 187 188 188 MxSgAt= 25 MxSgA2= 25.</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">-883.186929118502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.084011218055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102917900447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.348491508019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264480289964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.306729767207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.041761740812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.163927493522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.857197726315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.455883422730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291955929208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.473507721342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017624298611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.484372826613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010865105271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.577808543266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093435716653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.578517062301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000708519035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579007036275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000489973974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579085298117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078261842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579096741339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011443222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579171424629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074683290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579170870363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000554266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579171723286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000852923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579171741893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579171809078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579171820134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579171820817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579171820919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.579171820925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-883.579171821</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.797796315886e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.501514330481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.519523752264e+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=182739562.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134152 IEndB=      134152 NGot=   939524096 MDV=   760491875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491875 LenY=   760453798</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=  18915 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523648 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=182613103.</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= 18915 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 1.06D-14 1.28D-09 XBig12= 1.22D+03 2.76D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 1.06D-14 1.28D-09 XBig12= 3.65D+02 3.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 1.06D-14 1.28D-09 XBig12= 2.23D+00 1.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 1.06D-14 1.28D-09 XBig12= 1.85D-03 4.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.06D-14 1.28D-09 XBig12= 5.55D-07 1.10D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.06D-14 1.28D-09 XBig12= 4.76D-11 7.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.28D-09 XBig12= 5.75D-15 8.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.50D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 394 with 78 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 176.44 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">306.517 -20.660 163.717 -0.016 0.006 59.081</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">635.828 -78.362 391.231 -0.040 0.018 89.155</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">PT1382.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-17T01:15:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.83951 -18.75871 -18.75452 -14.10285 -14.09970 -14.07283 -14.03627 -14.03085 -10.03474 -10.03414 -10.03354 -10.00564 -9.99440 -9.97787 -9.95887 -9.95482 -9.91519 -9.90853 -1.03195 -1.00198 -0.96780 -0.95801 -0.93547 -0.88746 -0.85199 -0.79720 -0.76709 -0.73748 -0.69913 -0.66582 -0.64584 -0.60702 -0.58047 -0.56870 -0.55305 -0.54547 -0.51454 -0.49998 -0.49065 -0.47015 -0.44817 -0.44067 -0.42944 -0.42803 -0.40887 -0.40017 -0.37958 -0.37728 -0.37417 -0.36873 -0.36306 -0.34256 -0.33653 -0.31373 -0.29589 -0.28745 -0.26030 -0.25369 -0.23534 -0.23169 -0.22471 -0.21120 -0.19013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.12042 -0.09984 -0.03464 -0.02495 -0.00595 0.01674 0.02397 0.03576 0.05098 0.06425 0.09294 0.09624 0.10465 0.11655 0.12105 0.12387 0.13692 0.14313 0.14731 0.15840 0.16696 0.19103 0.20177 0.21389 0.21749 0.22746 0.23535 0.24443 0.24998 0.25532 0.26736 0.27606 0.27853 0.28884 0.29245 0.29685 0.31016 0.31537 0.32840 0.33182 0.33376 0.34041 0.34742 0.35405 0.36505 0.36726 0.38641 0.39339 0.39452 0.39701 0.40320 0.41241 0.41408 0.42274 0.43500 0.44848 0.44898 0.47309 0.47430 0.49592 0.51641 0.53890 0.54354 0.56262 0.58128 0.60065 0.60133 0.60772 0.61344 0.63173 0.64035 0.66397 0.67857 0.70317 0.71819 0.72537 0.73751 0.76210 0.76830 0.77464 0.78744 0.80630 0.81468 0.81533 0.82518 0.84652 0.84972 0.86819 0.89220 0.91030 0.95230 0.95929 0.96661 0.98650 1.00645 1.01603 1.03073 1.09640 1.10839 1.14273 1.16806 1.21632 1.24536 1.26537 1.29600 1.35572 1.38935 1.42098 1.47030 1.48243 1.65681 1.69380 1.73514 22.26419 22.36589 22.42950 22.43995 22.51249 22.53575 22.57594 22.58515 22.68886 22.70842 31.37362 31.44560 31.45002 31.50651 31.53742 41.48374 41.52954 41.56651</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N N N N C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.258722 -0.276168 -0.241695 -0.042570 -0.340666 -0.326301 -0.328918 -0.040472 0.147541 0.011383 0.172892 -0.018389 0.174878 -0.337026 0.282223 -0.328950 -0.253049 -0.168143 0.289050 0.341978 0.345458 0.354378 0.322338 0.256347 0.262604</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.258722 -0.276168 -0.241695 -0.042570 0.001313 0.019156 0.025460 -0.040472 0.147541 0.011383 0.172892 -0.018389 0.174878 -0.047976 0.282223 -0.006612 0.003297 0.094461</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">2.82449332e-01 6.03254768e-01 -1.60106536e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.06516770e+02 -2.06595352e+01 1.63716826e+02 -1.60783953e-02 5.97313439e-03 5.90812597e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.8216 -0.0006 0.0003 0.0003 2.2253 2.7380 37.1273 63.0019 73.1214</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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