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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-HOYO</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ALCAMI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Indoxacarb CONF76 gas</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Aug-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">53</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">53</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">902</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H17ClF3N3O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H17ClF3N3O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</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">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
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                        z3="1.2517"/>
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                        x3="-2.49053"
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                        z3="1.72688"/>
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                        y3="-3.16717"
                        z3="-3.40245"/>
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                        z3="-3.2170"/>
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                        z3="-2.97907"/>
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                        y3="2.35252"
                        z3="-2.35987"/>
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                        z3="-1.80353"/>
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               <bondArray/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi" inline="InChI=1/22C.Cl.3F.3N.7O.17H">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461974/Gau-2079802.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461974/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3</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=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
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                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3</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//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Indoxacarb CONF76 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 19 19 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">3 1 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
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                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 21 21 22 22 23 23 24 25 27 27 27 28 28 30 30 31 31 32 32 33 33 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">24 36 36 36 15 21 20 27 20 26 29 35 29 34 36 13 17 21 26 26 28 29 16 17 20 18 37 38 19 19 22 23 39 40 24 41 25 42 25 43 44 45 46 30 31 32 47 33 48 34 49 34 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7257 1.3341 1.3341 1.3205 1.3959 1.4004 1.3216 1.4246 1.1956 1.2043 1.3275 1.4204 1.2018 1.3849 1.3414 1.3676 1.2686 1.4698 1.359 1.4132 1.4239 1.378 1.5438 1.5052 1.532 1.5057 1.0907 1.0927 1.4462 1.3925 1.3824 1.387 1.0927 1.0911 1.3882 1.0819 1.383 1.0817 1.3924 1.0809 1.0883 1.0901 1.086 1.3853 1.3862 1.385 1.0809 1.3841 1.082 1.3842 1.0813 1.3841 1.0814 1.0901 1.0864 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 20 29 34 13 12 12 21 26 26 28 5 5 5 16 16 17 15 15 15 18 18 37 12 12 15 16 16 19 17 17 18 6 6 7 5 5 5 13 13 39 18 18 24 19 19 25 1 1 22 23 23 24 8 8 13 6 6 6 44 44 45 14 14 30 9 9 10 28 28 32 28 28 33 30 30 34 31 31 34 11 11 32 9 9 9 51 51 52 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">5 6 9 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">21 27 35 36 17 21 26 26 28 29 29 16 17 20 17 20 20 18 37 38 37 38 38 15 19 19 19 22 22 18 23 23 7 15 15 13 39 40 39 40 40 24 41 41 25 42 42 22 25 25 24 43 43 13 14 14 44 45 46 45 46 46 30 31 31 10 14 14 32 47 47 33 48 48 34 49 49 34 50 50 32 33 33 51 52 53 52 53 53 3 4 11 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">114.7078 117.0834 116.215 117.6724 112.8039 122.0198 119.2231 117.4052 116.8849 120.7772 122.0631 111.7169 108.115 111.2304 104.0102 111.0025 110.4966 103.9894 113.4328 108.6607 112.9349 110.6297 107.1613 121.7711 128.1758 109.8585 111.5905 128.0109 120.3561 108.3391 130.4248 121.2358 125.8387 109.946 124.1939 111.7056 106.6239 111.9069 109.8236 107.7847 108.9675 118.0689 121.5407 120.3905 118.7589 120.6709 120.5684 119.1369 118.9642 121.8989 119.666 120.5923 119.7414 122.947 122.3097 114.7337 110.8752 111.4186 105.8006 109.4203 109.6486 109.6111 120.7743 118.763 120.4385 124.9565 110.3346 124.6953 119.8534 119.8581 120.2875 120.0783 119.3179 120.6038 119.1819 120.5028 120.3083 118.9817 120.6806 120.3304 119.3899 119.0892 121.4507 111.5262 105.7245 111.7571 109.5283 108.815 109.4289 106.83 108.5972 112.5551 108.5528 112.5307 107.6596</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">21 21 21 15 15 15 27 27 20 20 20 35 35 29 29 29 36 36 34 34 34 17 17 13 13 12 12 12 26 26 26 12 12 21 21 28 28 29 29 26 26 29 29 26 26 28 28 5 5 5 17 17 17 20 20 20 5 5 16 16 20 20 5 5 16 16 17 17 15 15 37 37 38 38 12 12 15 15 16 16 22 22 16 16 19 19 17 17 18 18 18 18 41 41 19 19 42 42 1 1 22 22 14 14 31 31 14 14 30 30 28 28 47 47 28 28 48 48 30 30 49 49 31 31 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">15 15 15 21 21 21 20 20 27 27 27 29 29 35 35 35 34 34 36 36 36 13 13 17 17 21 21 21 21 21 21 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">16 17 20 13 39 40 7 15 44 45 46 10 14 51 52 53 32 33 2 3 4 21 26 15 19 5 39 40 5 39 40 8 14 8 14 8 13 8 13 30 31 30 31 9 10 9 10 18 37 38 18 37 38 18 37 38 12 19 12 19 12 19 6 7 6 7 6 7 19 22 19 22 19 22 18 23 18 23 17 23 17 23 24 41 24 41 25 42 25 42 1 25 1 25 24 43 24 43 23 43 23 43 32 47 32 47 33 48 33 48 34 49 34 49 34 50 34 50 11 33 11 33 11 32 11 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-167.7992 -53.9409 67.5475 24.7251 144.7102 -96.2331 -4.8434 176.7916 -59.3504 62.7803 -178.1616 0.484 179.1917 61.7329 -179.2964 -60.3205 90.2737 -92.7276 59.3788 -61.3998 179.0244 -35.8889 157.7339 0.9794 175.3775 23.3636 -94.7236 146.6903 -170.024 71.8889 -46.6973 159.1534 -19.7389 -7.8472 173.2605 -46.0177 132.8825 128.0818 -53.018 83.1504 -95.0667 -90.8674 90.9156 177.5607 -3.7275 -8.6505 170.0613 130.8161 -106.1133 12.9517 14.4362 137.5068 -103.4282 -104.4035 18.6671 137.7321 42.9756 -132.3445 161.8493 -13.4708 -78.9653 105.7145 -171.9484 9.654 62.9971 -115.4005 -51.8605 129.742 -11.3991 170.9956 -134.7951 47.5995 105.0964 -72.509 -168.1255 11.6651 6.8124 -173.397 3.2 -176.6136 -178.9864 1.2 177.2659 -2.7361 -0.1536 179.8444 178.9083 -0.5999 -1.3242 179.1676 179.3232 -0.7459 -0.6748 179.2561 0.4245 -179.3527 179.9333 0.156 -179.4551 0.3241 0.6139 -179.6069 -179.3573 0.2919 -1.1701 178.4791 179.5668 -0.4355 1.3436 -178.6588 0.1311 179.1735 -179.5166 -0.4742 -0.4695 -179.4895 179.5329 0.5129 177.6729 0.7474 -1.3714 -178.2969 -177.5121 -0.5775 1.5114 178.446</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">938</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">902</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1449</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">938</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">4204.5890546295</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 902 RedAO= T EigKep= 1.37D-06 NBF= 902</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 896 1.00D-06 EigRej= 8.59D-07 NBFU= 896</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 26 out of a maximum of 287</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="153">0.00124 0.00176 0.00261 0.00493 0.00573 0.00606 0.01255 0.01419 0.01425 0.01534 0.01704 0.01786 0.01798 0.01997 0.02015 0.02216 0.02238 0.02240 0.02252 0.02277 0.02282 0.02284 0.02287 0.02288 0.02288 0.02290 0.02292 0.02298 0.02303 0.02345 0.02398 0.02626 0.03055 0.03445 0.03672 0.04111 0.04922 0.05263 0.05875 0.06025 0.07276 0.07651 0.08011 0.08106 0.08877 0.09125 0.10279 0.10359 0.10589 0.10757 0.10873 0.11820 0.12530 0.14680 0.15571 0.15961 0.15968 0.15980 0.15996 0.16000 0.16000 0.16006 0.16048 0.16056 0.16061 0.16103 0.16192 0.16415 0.16759 0.19803 0.21160 0.21932 0.21946 0.22507 0.23068 0.23340 0.23702 0.23931 0.24289 0.24424 0.24537 0.24791 0.24846 0.24875 0.24950 0.24977 0.24999 0.25001 0.25065 0.25106 0.25268 0.25869 0.26268 0.26727 0.28060 0.28973 0.30099 0.30292 0.31453 0.32187 0.34371 0.34503 0.34615 0.34740 0.34773 0.34796 0.34809 0.34911 0.35157 0.35236 0.35286 0.35759 0.35771 0.35786 0.35826 0.35834 0.35879 0.35894 0.36987 0.37243 0.39029 0.39094 0.41026 0.42051 0.42236 0.43668 0.43730 0.43750 0.43910 0.44627 0.44699 0.46310 0.46775 0.47774 0.47920 0.48027 0.48260 0.48365 0.48536 0.49241 0.50811 0.52659 0.55824 0.58295 0.59118 0.60253 0.60284 0.62089 0.62944 0.75807 1.02929 1.04232 1.08468</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.75091612e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="277">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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.074599e-09</scalar>
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                  <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>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">24 36 36 36 15 21 20 27 20 26 29 35 29 34 36 13 17 21 26 26 28 29 16 17 20 18 37 38 19 19 22 23 39 40 24 41 25 42 25 43 44 45 46 30 31 32 47 33 48 34 49 34 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7566 1.3523 1.3513 1.3335 1.4194 1.4166 1.3372 1.4457 1.2023 1.2147 1.3457 1.4396 1.2105 1.4103 1.3488 1.3879 1.2797 1.4884 1.365 1.4301 1.4411 1.3886 1.5495 1.5175 1.5439 1.514 1.0909 1.0933 1.4516 1.4021 1.3882 1.3946 1.0911 1.0902 1.3944 1.0828 1.3899 1.0832 1.3987 1.0822 1.0897 1.0906 1.0875 1.3923 1.3926 1.3919 1.0816 1.3913 1.0827 1.3877 1.0821 1.3883 1.082 1.091 1.0877 1.0911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 20 29 34 13 12 12 21 26 26 28 5 5 5 16 16 17 15 15 15 18 18 37 12 12 15 16 16 19 17 17 18 6 6 7 5 5 5 13 13 39 18 18 24 19 19 25 1 1 22 23 23 24 8 8 13 6 6 6 44 44 45 14 14 30 9 9 10 28 28 32 28 28 33 30 30 34 31 31 34 11 11 32 9 9 9 51 51 52 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">5 6 9 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">21 27 35 36 17 21 26 26 28 29 29 16 17 20 17 20 20 18 37 38 37 38 38 15 19 19 19 22 22 18 23 23 7 15 15 13 39 40 39 40 40 24 41 41 25 42 42 22 25 25 24 43 43 13 14 14 44 45 46 45 46 46 30 31 31 10 14 14 32 47 47 33 48 48 34 49 49 34 50 50 32 33 33 51 52 53 52 53 53 3 4 11 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">113.7779 116.0645 115.2058 117.3046 112.8004 122.486 120.3925 116.6698 116.9639 120.2069 121.8171 111.1017 107.3344 111.3038 104.2838 111.6733 110.8428 104.063 112.7649 107.9027 112.7247 111.2129 108.0843 122.1873 128.0014 109.5459 111.5266 128.0432 120.4138 108.6108 130.2326 121.1566 125.5546 109.8891 124.554 111.4463 106.438 111.5489 109.7146 107.2055 110.5157 117.8985 121.7774 120.3239 118.8188 120.4059 120.7738 118.9317 118.8425 122.2258 119.4811 120.9363 119.5822 122.5817 122.3325 115.0851 108.9402 110.369 105.2847 110.3738 110.8457 110.8995 120.1893 118.9356 120.8599 124.2979 110.5706 125.126 119.6377 119.4862 120.8649 119.8174 119.3294 120.853 118.8316 121.432 119.7363 118.6626 121.5454 119.7916 118.8008 118.9148 122.1781 110.4397 105.1981 110.4669 110.7553 109.3375 110.5939 106.5974 108.2702 112.705 108.3388 112.7285 108.0443</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">21 21 21 15 15 15 27 27 20 20 20 35 35 29 29 29 36 36 34 34 34 17 17 13 13 12 12 12 26 26 26 12 12 21 21 28 28 29 29 26 26 29 29 26 26 28 28 5 5 5 17 17 17 20 20 20 5 5 16 16 20 20 5 5 16 16 17 17 15 15 37 37 38 38 12 12 15 15 16 16 22 22 16 16 19 19 17 17 18 18 18 18 41 41 19 19 42 42 1 1 22 22 14 14 31 31 14 14 30 30 28 28 47 47 28 28 48 48 30 30 49 49 31 31 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">15 15 15 21 21 21 20 20 27 27 27 29 29 35 35 35 34 34 36 36 36 13 13 17 17 21 21 21 21 21 21 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">16 17 20 13 39 40 7 15 44 45 46 10 14 51 52 53 32 33 2 3 4 21 26 15 19 5 39 40 5 39 40 8 14 8 14 8 13 8 13 30 31 30 31 9 10 9 10 18 37 38 18 37 38 18 37 38 12 19 12 19 12 19 6 7 6 7 6 7 19 22 19 22 19 22 18 23 18 23 17 23 17 23 24 41 24 41 25 42 25 42 1 25 1 25 24 43 24 43 23 43 23 43 32 47 32 47 33 48 33 48 34 49 34 49 34 50 34 50 11 33 11 33 11 32 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-170.4599 -57.0385 64.4138 29.6722 149.261 -90.1173 -7.1206 173.4073 -64.3551 56.9793 176.7111 -1.7163 177.4672 60.5284 -179.9246 -60.5552 93.1163 -90.5493 60.7012 -60.028 -179.7134 -33.6604 154.311 0.812 174.256 18.4852 -99.1425 140.812 -169.2077 73.1646 -46.881 161.6345 -18.0652 -10.8436 169.4568 -42.0465 137.654 126.6552 -53.6444 74.3613 -104.2324 -94.1452 87.2611 178.7388 -2.0859 -13.12 166.0553 128.8462 -108.6741 10.6225 13.5181 135.9978 -104.7056 -106.2352 16.2445 135.5411 43.4456 -131.076 161.3924 -13.1292 -78.2954 107.1829 -174.1205 6.401 61.0734 -118.4052 -54.7366 125.7849 -10.089 171.401 -132.5952 48.8948 105.8336 -72.6764 -166.861 13.0318 7.2539 -172.8533 2.0558 -177.8485 -179.3048 0.7908 178.1671 -1.7181 -0.2256 179.8892 179.2908 -0.2738 -0.8279 179.6075 179.7389 -0.2836 -0.3741 179.6033 0.3174 -179.4681 179.8803 0.0948 -179.7841 0.0043 0.2384 -179.9731 -179.2884 -0.4956 -0.722 178.0707 179.6346 -0.5259 1.0506 -179.11 -0.3067 179.5941 -179.0825 0.8183 -0.3373 179.8931 179.8257 0.0561 177.2442 1.0352 -2.6584 -178.8674 -176.9158 -0.711 2.8579</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-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|-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|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0661297810</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H17ClF3N3O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.344617"
                                 y3="4.028836"
                                 z3="0.016725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.435629"
                                 y3="2.529398"
                                 z3="0.260168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.312009"
                                 y3="0.694218"
                                 z3="0.934237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-8.21013"
                                 y3="1.772127"
                                 z3="-0.701553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.744428"
                                 y3="-2.126082"
                                 z3="-2.011271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.501284"
                                 y3="-1.59235"
                                 z3="1.419703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.018791"
                                 y3="-3.496293"
                                 z3="0.338596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.21748"
                                 y3="-2.826728"
                                 z3="-1.296649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.398214"
                                 y3="-0.008425"
                                 z3="2.13283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.362019"
                                 y3="-1.35347"
                                 z3="1.77599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-6.356838"
                                 y3="0.750442"
                                 z3="-1.074469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.072735"
                                 y3="-0.299292"
                                 z3="-0.788455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="0.634611"
                                 y3="-1.562561"
                                 z3="-1.075824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.26543"
                                 y3="-1.08149"
                                 z3="0.192852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.216404"
                                 y3="-1.430101"
                                 z3="-0.897087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.615744"
                                 y3="-0.828922"
                                 z3="-1.149701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.335381"
                                 y3="-0.227596"
                                 z3="-0.688689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.481434"
                                 y3="0.604121"
                                 z3="-0.707731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.150667"
                                 y3="0.949723"
                                 z3="-0.487144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.217273"
                                 y3="-2.317346"
                                 z3="0.351789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.387191"
                                 y3="-2.466827"
                                 z3="-1.956859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.481755"
                                 y3="1.546842"
                                 z3="-0.560252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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3.37105 3.38733 3.39775 3.40952 3.41548 3.42342 3.43038 3.45309 3.46910 3.50319 3.51378 3.52027 3.55651 3.57893 3.60396 3.60845 3.61801 3.62365 3.64243 3.65879 3.68819 3.69285 3.70950 3.72609 3.72998 3.73065 3.73953 3.74326 3.76011 3.77132 3.77557 3.77772 3.78118 3.78589 3.79336 3.79816 3.80609 3.83072 3.87263 3.90177 3.92290 3.94782 3.96821 3.98429 4.00720 4.01942 4.02468 4.03931 4.07434 4.08769 4.09113 4.10609 4.11457 4.11804 4.13392 4.15206 4.16296 4.18412 4.19587 4.20112 4.20954 4.22847 4.25558 4.27338 4.28571 4.33715 4.52542 4.53304 4.68499 4.78736 4.84195 4.84895 4.93069 4.94394 4.96668 5.02952 5.05794 5.10897 5.13184 5.14174 5.14598 5.17291 5.18398 5.25651 5.28317 5.30521 5.36855 5.40052 5.43550 5.48207 5.48808 5.64791 5.75544 5.78589 5.81717 5.83656 5.92413 5.94059 6.29438 6.32764 6.34272 6.34752 6.35532 6.42031 6.50610 6.74760 6.78620 9.78299 23.50470 23.54574 23.64724 23.82366 23.84858 23.87273 23.90951 23.91355 23.92657 23.93134 23.94257 23.94402 23.97009 23.97152 23.98422 24.03372 24.06900 24.08471 24.10716 24.11326 24.18347 24.20572 25.82888 26.14466 26.62205 35.53825 35.62374 35.71567 49.91578 49.92890 49.93639 49.98364 50.05456 50.05740 50.06948 66.74055 66.75045 66.81067 215.77493</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1473 2.4700 2.6570</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8027</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-221.4171 -224.6115 -200.5354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8772 -2.5853 -4.8317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8958 -9.0902 14.9860 1.8772 -2.5853 -4.8317</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.2651 70.5962 73.5220 -79.9116 -101.0614 22.5565 -20.8242 -5.8331 26.3349 4.0182</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22806.5498 -5269.3470 -1993.8659 -125.2713 -148.0438 -180.6078 -28.4035 29.4253 -16.4833 -4706.8224 -4025.8908 -1189.2151 -86.3162 38.0357 -168.4969</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H17ClF3N3O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.708457"
                                 y3="3.83083"
                                 z3="-0.057094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.693607"
                                 y3="2.482068"
                                 z3="0.303249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.430079"
                                 y3="0.552334"
                                 z3="0.960987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-8.442547"
                                 y3="1.606631"
                                 z3="-0.652005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.772153"
                                 y3="-2.210892"
                                 z3="-1.94586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.444527"
                                 y3="-1.624405"
                                 z3="1.54191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.775821"
                                 y3="-3.510669"
                                 z3="0.494035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.254095"
                                 y3="-2.709127"
                                 z3="-1.314697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.405316"
                                 y3="0.242842"
                                 z3="2.055466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.345629"
                                 y3="-1.150762"
                                 z3="1.732419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-6.508122"
                                 y3="0.720924"
                                 z3="-1.082372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.156383"
                                 y3="-0.22035"
                                 z3="-0.859328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="0.63703"
                                 y3="-1.47919"
                                 z3="-1.127511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.277782"
                                 y3="-0.882124"
                                 z3="0.113682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.243359"
                                 y3="-1.50539"
                                 z3="-0.807891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.695654"
                                 y3="-1.009002"
                                 z3="-1.021153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.425367"
                                 y3="-0.232236"
                                 z3="-0.694523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.636314"
                                 y3="0.463015"
                                 z3="-0.672017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.313916"
                                 y3="0.901515"
                                 z3="-0.514604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.114272"
                                 y3="-2.357168"
                                 z3="0.473273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.387144"
                                 y3="-2.504967"
                                 z3="-1.902444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.692837"
                                 y3="1.352967"
                                 z3="-0.534882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.025036"
                                 y3="2.236765"
                                 z3="-0.23435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.39198"
                                 y3="2.682899"
                                 z3="-0.243281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.07671"
                                 y3="3.13467"
                                 z3="-0.094284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.661452"
                                 y3="-1.769701"
                                 z3="-0.823115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.229414"
                                 y3="-2.24589"
                                 z3="2.82938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.630406"
                                 y3="-0.471992"
                                 z3="-0.167277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.678703"
                                 y3="-0.637085"
                                 z3="1.342202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.685341"
                                 y3="-1.360365"
                                 z3="0.023584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.857155"
                                 y3="0.811308"
                                 z3="-0.65824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.985744"
                                 y3="-0.957014"
                                 z3="-0.265545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.154998"
                                 y3="1.223758"
                                 z3="-0.942967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.198109"
                                 y3="0.33189"
                                 z3="-0.733845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.902838"
                                 y3="0.52625"
                                 z3="3.374469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-7.247277"
                                 y3="1.327215"
                                 z3="-0.130929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.421608"
                                 y3="-1.556193"
                                 z3="-0.41816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.949771"
                                 y3="-1.155842"
                                 z3="-2.074303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.040253"
                                 y3="-2.511208"
                                 z3="-2.936918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.197072"
                                 y3="-3.468888"
                                 z3="-1.429893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.72234"
                                 y3="1.037946"
                                 z3="-0.650021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.998536"
                                 y3="2.563553"
                                 z3="-0.12139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.89214"
                                 y3="4.176782"
                                 z3="0.131652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.161568"
                                 y3="-2.413348"
                                 z3="2.967283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.772754"
                                 y3="-3.189447"
                                 z3="2.890928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.606635"
                                 y3="-1.532732"
                                 z3="3.558573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.480572"
                                 y3="-2.362124"
                                 z3="0.376328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.016964"
                                 y3="1.476891"
                                 z3="-0.810802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.826318"
                                 y3="-1.625628"
                                 z3="-0.13417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.3633"
                                 y3="2.214899"
                                 z3="-1.323755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.099608"
                                 y3="0.952983"
                                 z3="3.316751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.602906"
                                 y3="1.24265"
                                 z3="3.798461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.873991"
                                 y3="-0.38398"
                                 z3="3.975484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H17ClF3N3O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.6995095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/22C.Cl.3F.3N.7O.17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;1;2;3;4;12;13;14;5;6;7;8;9;10;11;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nCl0F0F0F0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7085,3.8308,-.0571;-6.6936,2.4821,.3032;-7.4301,.5523,.961;-8.4425,1.6066,-.652;2.7722,-2.2109,-1.9459;3.4445,-1.6244,1.5419;2.7758,-3.5107,.494;-1.2541,-2.7091,-1.3147;-1.4053,.2428,2.0555;.3456,-1.1508,1.7324;-6.5081,.7209,-1.0824;1.1564,-.2203,-.8593;.637,-1.4792,-1.1275;-1.2778,-.8821,.1137;3.2434,-1.5054,-.8079;4.6957,-1.009,-1.0212;2.4254,-.2322,-.6945;4.6363,.463,-.672;3.3139,.9015,-.5146;3.1143,-2.3572,.4733;1.3871,-2.505,-1.9024;5.6928,1.353,-.5349;3.025,2.2368,-.2344;5.392,2.6829,-.2433;4.0767,3.1347,-.0943;-.6615,-1.7697,-.8231;3.2294,-2.2459,2.8294;-2.6304,-.472,-.1673;-.6787,-.6371,1.3422;-3.6853,-1.3604,.0236;-2.8572,.8113,-.6582;-4.9857,-.957,-.2655;-4.155,1.2238,-.943;-5.1981,.3319,-.7338;-.9028,.5262,3.3745;-7.2473,1.3272,-.1309;5.4216,-1.5562,-.4182;4.9498,-1.1558,-2.0743;1.0403,-2.5112,-2.9369;1.1971,-3.4689,-1.4299;6.7223,1.0379,-.65;1.9985,2.5636,-.1214;3.8921,4.1768,.1317;2.1616,-2.4133,2.9673;3.7728,-3.1894,2.8909;3.6066,-1.5327,3.5586;-3.4806,-2.3621,.3763;-2.017,1.4769,-.8108;-5.8263,-1.6256,-.1342;-4.3633,2.2149,-1.3238;.0996,.953,3.3168;-1.6029,1.2427,3.7985;-.874,-.384,3.9755;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1851629 0.0457715 0.0414009</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= 5 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= 908 904 904 904 908 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 902 RedAO= T EigKep= 1.56D-06 NBF= 902</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 896 1.00D-06 EigRej= 9.18D-07 NBFU= 896</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= 5 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= 894 894 894 894 894 MxSgAt= 53 MxSgA2= 53.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.23822490e+00 9.71777428e-01 1.04536011e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">17 9 9 9 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011871501 -0.005750885 0.006031496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014768143 -0.001194525 0.004758431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118477 0.000889213 -0.015603698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004208973 0.012783384 0.004438628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007785741 -0.008642988 0.009017777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011480974 0.001638459 0.002934997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010577654 -0.001963302 -0.008347993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017572291 0.001247894 -0.002669917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004205353 0.012832667 0.001690330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004610812 -0.014920353 -0.006406433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009988635 0.004535981 0.007610498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007249946 0.011009814 0.004490055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005129843 0.000968273 -0.002392907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001574840 0.000243858 -0.000983247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007674487 -0.002939531 -0.001488039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487063 -0.005606842 0.001149355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007364776 -0.004632890 0.003661334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535248 -0.004222005 0.001620150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003161417 0.002786720 -0.001418017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002881126 -0.001257918 0.005170963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012132020 0.002327074 -0.001423114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968961 -0.005525896 -0.000260720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000576142 0.005526211 -0.000683116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004775140 0.002115461 -0.002304678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003376572 0.004477494 0.001100272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003993159 -0.001399132 0.000936288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038342 -0.000944829 -0.012037134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001482880 0.004679415 0.001363157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006398753 -0.000597863 0.002619024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651389 -0.001538102 -0.005175349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003328480 -0.002587829 0.003750622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004098542 0.002171047 -0.003047827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001435857 0.001494685 0.005211374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002559196 -0.009090149 -0.002740630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010183738 0.000125018 -0.006661882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003884847 -0.002016325 0.002374356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025608 0.000159464 -0.001302012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001559797 0.000875502 0.000147971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034518 0.000467260 0.000679144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001467355 -0.000378933 -0.001507097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000319653 -0.000787781 0.000257190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436917 0.001048279 -0.000462785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001087314 0.000199320 0.000427159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001961486 0.001896467 0.001583007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665655 -0.001446241 0.001383721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001623030 0.000364137 0.000751984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282108 -0.001249443 -0.000363152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000568733 -0.000776639 0.000160882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172738 0.001750257 0.000261773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005755 0.001778018 -0.000002248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863252 -0.001612496 0.001669696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048271 0.001787440 0.000452118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002344528 -0.001095915 -0.000421759</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017572291</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004953146</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/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">-2299.72488875031</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488979826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001047952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488979685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488980974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488981060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488981122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488981131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488981091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000402</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">-2299.72488981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.292032876024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.373975002610e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.980926232058e+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">NGot=  7549747200 LenX=  7547970159 LenY=  7547089377</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">Fock matrices will be formed incrementally for  20 cycles.</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 /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT195121S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-25T01:02:44.000</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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.414839 -0.143602 -0.144975 -0.118618 0.118802 0.085178 -0.061971 -0.199117 -0.009093 -0.270650 -0.155481 0.091034 -0.014661 0.300350 -0.925350 -0.470878 -0.204089 -0.376354 0.151841 0.045849 0.219834 -0.204439 -0.219006 0.890785 -0.943524 0.417325 -0.183453 -1.330793 0.268481 0.069491 -0.087303 0.390305 -0.012088 -0.493304 -0.199325 0.516229 0.174384 0.206471 0.178990 0.231998 0.142542 0.145206 0.150512 0.183326 0.158671 0.153444 0.137588 0.150389 0.137848 0.133776 0.169572 0.164528 0.168485</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="135">-101.56988 -24.73117 -24.72728 -24.72727 -19.20218 -19.18675 -19.18566 -19.16522 -19.13159 -19.12100 -19.11688 -14.39969 -14.37700 -14.37240 -10.48995 -10.34658 -10.32628 -10.31990 -10.27671 -10.27598 -10.26450 -10.26311 -10.24459 -10.24171 -10.23958 -10.23241 -10.21937 -10.21248 -10.21121 -10.21066 -10.20961 -10.20917 -10.20383 -10.20312 -10.20287 -10.20155 -9.48445 -7.24903 -7.23934 -7.23889 -1.34693 -1.25378 -1.24731 -1.13817 -1.13107 -1.12311 -1.10340 -1.07939 -1.04325 -1.04205 -1.02219 -0.96935 -0.92775 -0.90232 -0.88485 -0.86300 -0.83033 -0.79103 -0.78357 -0.78215 -0.77206 -0.75854 -0.74362 -0.72480 -0.70797 -0.70079 -0.66826 -0.66062 -0.65258 -0.64303 -0.63106 -0.62487 -0.62327 -0.60926 -0.60334 -0.59388 -0.57443 -0.57289 -0.56497 -0.55412 -0.53197 -0.52366 -0.51999 -0.50876 -0.50818 -0.50222 -0.49994 -0.49310 -0.49009 -0.48854 -0.48817 -0.48628 -0.48178 -0.47200 -0.46593 -0.46446 -0.46075 -0.45994 -0.45872 -0.45555 -0.45008 -0.44743 -0.44440 -0.43704 -0.43360 -0.43118 -0.43006 -0.42145 -0.41967 -0.41153 -0.40706 -0.40038 -0.39755 -0.39556 -0.39127 -0.38287 -0.38102 -0.38024 -0.37549 -0.35437 -0.35207 -0.33304 -0.33189 -0.32979 -0.32425 -0.32051 -0.31417 -0.31021 -0.29130 -0.28916 -0.28616 -0.28259 -0.27433 -0.27212 -0.23972</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.428371 -0.151416 -0.146898 -0.121039 0.104142 0.064230 -0.068055 -0.191790 -0.020904 -0.275912 -0.148933 0.105879 -0.084063 0.318829 -0.685175 -0.402627 -0.212721 -0.447127 0.073480 -0.030697 0.196012 -0.201616 -0.236713 0.880144 -0.912065 0.329535 -0.160671 -1.132123 0.189819 0.073479 -0.134460 0.370423 -0.009759 -0.492973 -0.199586 0.505808 0.175277 0.206569 0.185858 0.236201 0.144939 0.146220 0.152703 0.187893 0.161305 0.153107 0.145929 0.147423 0.140366 0.138116 0.171758 0.165233 0.168275</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.34762315e+00 8.49621836e-01 1.06866297e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4253 2.1595 2.7163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8759</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-226.4046 -222.0442 -201.4785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1260 -1.6148 -3.9930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7622 -5.4018 15.1639 0.1260 -1.6148 -3.9930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">116.9517 68.0505 78.7919 -77.3744 -116.1122 17.6448 -22.7447 -7.0169 22.9938 5.2386</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24504.4726 -4995.3910 -1978.6696 -181.3980 -119.6534 -171.4879 -22.6335 30.6414 -9.5978 -4852.5032 -4264.4111 -1144.9472 -66.3431 41.2223 -170.0198</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="0.099608"
                        y3="0.952983"
                        z3="3.316751">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.602906"
                        y3="1.24265"
                        z3="3.798461">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.873991"
                        y3="-0.38398"
                        z3="3.975484">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C22H17ClF3N3O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">510.6995095999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.Cl.3F.3N.7O.17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;1;2;3;4;12;13;14;5;6;7;8;9;10;11;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nCl0F0F0F0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7085,3.8308,-.0571;-6.6936,2.4821,.3032;-7.4301,.5523,.961;-8.4425,1.6066,-.652;2.7722,-2.2109,-1.9459;3.4445,-1.6244,1.5419;2.7758,-3.5107,.494;-1.2541,-2.7091,-1.3147;-1.4053,.2428,2.0555;.3456,-1.1508,1.7324;-6.5081,.7209,-1.0824;1.1564,-.2203,-.8593;.637,-1.4792,-1.1275;-1.2778,-.8821,.1137;3.2434,-1.5054,-.8079;4.6957,-1.009,-1.0212;2.4254,-.2322,-.6945;4.6363,.463,-.672;3.3139,.9015,-.5146;3.1143,-2.3572,.4733;1.3871,-2.505,-1.9024;5.6928,1.353,-.5349;3.025,2.2368,-.2344;5.392,2.6829,-.2433;4.0767,3.1347,-.0943;-.6615,-1.7697,-.8231;3.2294,-2.2459,2.8294;-2.6304,-.472,-.1673;-.6787,-.6371,1.3422;-3.6853,-1.3604,.0236;-2.8572,.8113,-.6582;-4.9857,-.957,-.2655;-4.155,1.2238,-.943;-5.1981,.3319,-.7338;-.9028,.5262,3.3745;-7.2473,1.3272,-.1309;5.4216,-1.5562,-.4182;4.9498,-1.1558,-2.0743;1.0403,-2.5112,-2.9369;1.1971,-3.4689,-1.4299;6.7223,1.0379,-.65;1.9985,2.5636,-.1214;3.8921,4.1768,.1317;2.1616,-2.4133,2.9673;3.7728,-3.1894,2.8909;3.6066,-1.5327,3.5586;-3.4806,-2.3621,.3763;-2.017,1.4769,-.8108;-5.8263,-1.6256,-.1342;-4.3633,2.2149,-1.3238;.0996,.953,3.3168;-1.6029,1.2427,3.7985;-.874,-.384,3.9755;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Indoxacarb CONF76 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 19 19 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">3 1 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "opt-b3lyp-pople.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 21 21 22 22 23 23 24 25 27 27 27 28 28 30 30 31 31 32 32 33 33 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">24 36 36 36 15 21 20 27 20 26 29 35 29 34 36 13 17 21 26 26 28 29 16 17 20 18 37 38 19 19 22 23 39 40 24 41 25 42 25 43 44 45 46 30 31 32 47 33 48 34 49 34 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7566 1.3523 1.3513 1.3335 1.4194 1.4166 1.3372 1.4457 1.2023 1.2147 1.3457 1.4396 1.2105 1.4103 1.3488 1.3879 1.2797 1.4884 1.365 1.4301 1.4411 1.3886 1.5495 1.5175 1.5439 1.514 1.0909 1.0933 1.4516 1.4021 1.3882 1.3946 1.0911 1.0902 1.3944 1.0828 1.3899 1.0832 1.3987 1.0822 1.0897 1.0906 1.0875 1.3923 1.3926 1.3919 1.0816 1.3913 1.0827 1.3877 1.0821 1.3883 1.082 1.091 1.0877 1.0911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 20 29 34 13 12 12 21 26 26 28 5 5 5 16 16 17 15 15 15 18 18 37 12 12 15 16 16 19 17 17 18 6 6 7 5 5 5 13 13 39 18 18 24 19 19 25 1 1 22 23 23 24 8 8 13 6 6 6 44 44 45 14 14 30 9 9 10 28 28 32 28 28 33 30 30 34 31 31 34 11 11 32 9 9 9 51 51 52 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">5 6 9 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">21 27 35 36 17 21 26 26 28 29 29 16 17 20 17 20 20 18 37 38 37 38 38 15 19 19 19 22 22 18 23 23 7 15 15 13 39 40 39 40 40 24 41 41 25 42 42 22 25 25 24 43 43 13 14 14 44 45 46 45 46 46 30 31 31 10 14 14 32 47 47 33 48 48 34 49 49 34 50 50 32 33 33 51 52 53 52 53 53 3 4 11 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">113.7779 116.0645 115.2058 117.3046 112.8004 122.486 120.3925 116.6698 116.9639 120.2069 121.8171 111.1017 107.3344 111.3038 104.2838 111.6733 110.8428 104.063 112.7649 107.9027 112.7247 111.2129 108.0843 122.1873 128.0014 109.5459 111.5266 128.0432 120.4138 108.6108 130.2326 121.1566 125.5546 109.8891 124.554 111.4463 106.438 111.5489 109.7146 107.2055 110.5157 117.8985 121.7774 120.3239 118.8188 120.4059 120.7738 118.9317 118.8425 122.2258 119.4811 120.9363 119.5822 122.5817 122.3325 115.0851 108.9402 110.369 105.2847 110.3738 110.8457 110.8995 120.1893 118.9356 120.8599 124.2979 110.5706 125.126 119.6377 119.4862 120.8649 119.8174 119.3294 120.853 118.8316 121.432 119.7363 118.6626 121.5454 119.7916 118.8008 118.9148 122.1781 110.4397 105.1981 110.4669 110.7553 109.3375 110.5939 106.5974 108.2702 112.705 108.3388 112.7285 108.0443</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">21 21 21 15 15 15 27 27 20 20 20 35 35 29 29 29 36 36 34 34 34 17 17 13 13 12 12 12 26 26 26 12 12 21 21 28 28 29 29 26 26 29 29 26 26 28 28 5 5 5 17 17 17 20 20 20 5 5 16 16 20 20 5 5 16 16 17 17 15 15 37 37 38 38 12 12 15 15 16 16 22 22 16 16 19 19 17 17 18 18 18 18 41 41 19 19 42 42 1 1 22 22 14 14 31 31 14 14 30 30 28 28 47 47 28 28 48 48 30 30 49 49 31 31 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">15 15 15 21 21 21 20 20 27 27 27 29 29 35 35 35 34 34 36 36 36 13 13 17 17 21 21 21 21 21 21 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">16 17 20 13 39 40 7 15 44 45 46 10 14 51 52 53 32 33 2 3 4 21 26 15 19 5 39 40 5 39 40 8 14 8 14 8 13 8 13 30 31 30 31 9 10 9 10 18 37 38 18 37 38 18 37 38 12 19 12 19 12 19 6 7 6 7 6 7 19 22 19 22 19 22 18 23 18 23 17 23 17 23 24 41 24 41 25 42 25 42 1 25 1 25 24 43 24 43 23 43 23 43 32 47 32 47 33 48 33 48 34 49 34 49 34 50 34 50 11 33 11 33 11 32 11 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-170.4599 -57.0385 64.4138 29.6722 149.261 -90.1173 -7.1206 173.4073 -64.3551 56.9793 176.7111 -1.7163 177.4672 60.5284 -179.9246 -60.5552 93.1163 -90.5493 60.7012 -60.028 -179.7134 -33.6604 154.311 0.812 174.256 18.4852 -99.1425 140.812 -169.2077 73.1646 -46.881 161.6345 -18.0652 -10.8436 169.4568 -42.0465 137.654 126.6552 -53.6444 74.3613 -104.2324 -94.1452 87.2611 178.7388 -2.0859 -13.12 166.0553 128.8462 -108.6741 10.6225 13.5181 135.9978 -104.7056 -106.2352 16.2445 135.5411 43.4456 -131.076 161.3924 -13.1292 -78.2954 107.1829 -174.1205 6.401 61.0734 -118.4052 -54.7366 125.7849 -10.089 171.401 -132.5952 48.8948 105.8336 -72.6764 -166.861 13.0318 7.2539 -172.8533 2.0558 -177.8485 -179.3048 0.7908 178.1671 -1.7181 -0.2256 179.8892 179.2908 -0.2738 -0.8279 179.6075 179.7389 -0.2836 -0.3741 179.6033 0.3174 -179.4681 179.8803 0.0948 -179.7841 0.0043 0.2384 -179.9731 -179.2884 -0.4956 -0.722 178.0707 179.6346 -0.5259 1.0506 -179.11 -0.3067 179.5941 -179.0825 0.8183 -0.3373 179.8931 179.8257 0.0561 177.2442 1.0352 -2.6584 -178.8674 -176.9158 -0.711 2.8579 179.0627</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00128 0.00163 0.00194 0.00264 0.00286 0.00314 0.00443 0.00506 0.00634 0.00722 0.00842 0.01044 0.01411 0.01570 0.01666 0.01696 0.01723 0.01736 0.01786 0.01818 0.01830 0.02016 0.02089 0.02137 0.02185 0.02443 0.02530 0.02625 0.02653 0.02721 0.02835 0.02974 0.02988 0.02996 0.03766 0.03979 0.04419 0.04937 0.05645 0.06130 0.06572 0.06664 0.07056 0.08148 0.08276 0.08327 0.08358 0.08441 0.08507 0.08825 0.09796 0.10151 0.10791 0.10995 0.11049 0.11317 0.11404 0.12113 0.12207 0.12392 0.12686 0.12791 0.15455 0.15883 0.16912 0.17377 0.17539 0.17736 0.17899 0.18054 0.18411 0.18479 0.18687 0.18757 0.18826 0.18859 0.19362 0.19586 0.20056 0.20098 0.20494 0.20877 0.21050 0.21196 0.21425 0.22355 0.22431 0.22757 0.23295 0.23730 0.23916 0.24041 0.24401 0.24676 0.25251 0.25642 0.26562 0.27012 0.27976 0.28314 0.29009 0.29275 0.29649 0.30483 0.31999 0.32463 0.33015 0.33254 0.33402 0.33660 0.33690 0.33931 0.34097 0.34118 0.34508 0.34682 0.34794 0.35275 0.35481 0.35810 0.36014 0.36022 0.36178 0.36212 0.36305 0.36402 0.36728 0.37051 0.38008 0.38497 0.38566 0.38735 0.40959 0.41298 0.41486 0.42441 0.44020 0.44554 0.45989 0.46216 0.46345 0.47001 0.47186 0.50070 0.50288 0.50404 0.51620 0.55191 0.56391 0.64587 0.82355 0.84324 0.87478</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.91 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00038992 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="277">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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="277">3.31943 2.55550 2.55367 2.51998 2.68231 2.67689 2.52687 2.73201 2.27203 2.29538 2.54306 2.72053 2.28758 2.66508 2.54881 2.62279 2.41828 2.81272 2.57940 2.70254 2.72326 2.62407 2.92819 2.86771 2.91751 2.86108 2.06147 2.06600 2.74322 2.64953 2.62329 2.63540 2.06189 2.06021 2.63498 2.04612 2.62656 2.04689 2.64307 2.04502 2.05916 2.06085 2.05504 2.63108 2.63162 2.63027 2.04395 2.62908 2.04597 2.62235 2.04481 2.62342 2.04471 2.06173 2.05546 2.06194 1.98580 2.02571 2.01072 2.04735 1.96874 2.13778 2.10125 2.03627 2.04140 2.09801 2.12611 1.93909 1.87334 1.94262 1.82010 1.94907 1.93457 1.81624 1.96812 1.88326 1.96742 1.94103 1.88643 2.13257 2.23405 1.91194 1.94651 2.23478 2.10162 1.89562 2.27299 2.11458 2.19134 1.91793 2.17388 1.94511 1.85769 1.94690 1.91488 1.87109 1.92886 2.05772 2.12542 2.10005 2.07378 2.10148 2.10790 2.07575 2.07419 2.13324 2.08534 2.11074 2.08710 2.13945 2.13510 2.00861 1.90137 1.92630 1.83756 1.92639 1.93462 1.93556 2.09770 2.07582 2.10940 2.16941 1.92982 2.18386 2.08807 2.08543 2.10949 2.09121 2.08269 2.10928 2.07400 2.11939 2.08979 2.07105 2.12137 2.09076 2.07347 2.07545 2.13241 1.92754 1.83605 1.92801 1.93304 1.90830 1.93023 1.86048 1.88967 1.96707 1.89087 1.96748 1.88573 -2.97509 -0.99551 1.12423 0.51788 2.60510 -1.57284 -0.12428 3.02653 -1.12321 0.99448 3.08419 -0.02995 3.09739 1.05642 -3.14028 -1.05689 1.62519 -1.58038 1.05944 -1.04769 -3.13659 -0.58749 2.69323 0.01417 3.04134 0.32263 -1.73036 2.45763 -2.95323 1.27696 -0.81823 2.82105 -0.31530 -0.18926 2.95758 -0.73385 2.40252 2.21055 -0.93627 1.29785 -1.81920 -1.64314 1.52299 3.11958 -0.03641 -0.22899 2.89821 2.24879 -1.89672 0.18540 0.23594 2.37361 -1.82746 -1.85415 0.28352 2.36564 0.75827 -2.28771 2.81683 -0.22915 -1.36651 1.87070 -3.03898 0.11172 1.06593 -2.06656 -0.95533 2.19536 -0.17609 2.99151 -2.31422 0.85338 1.84715 -1.26844 -2.91227 0.22745 0.12660 -3.01686 0.03588 -3.10404 -3.12946 0.01380 3.10960 -0.02999 -0.00394 3.13966 3.12922 -0.00478 -0.01445 3.13474 3.13704 -0.00495 -0.00653 3.13467 0.00554 -3.13231 3.13950 0.00165 -3.13783 0.00008 0.00416 -3.14112 -3.12917 -0.00865 -0.01260 3.10792 3.13522 -0.00918 0.01834 -3.12606 -0.00535 3.13451 -3.12558 0.01428 -0.00589 3.13973 3.13855 0.00098 3.09349 0.01807 -0.04640 -3.12182 -3.08776 -0.01241 0.04988 3.12523</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="277">3.31941 2.55552 2.55368 2.51998 2.68233 2.67687 2.52687 2.73200 2.27204 2.29537 2.54305 2.72051 2.28759 2.66507 2.54880 2.62280 2.41828 2.81273 2.57939 2.70255 2.72326 2.62404 2.92819 2.86771 2.91750 2.86108 2.06147 2.06600 2.74322 2.64952 2.62330 2.63540 2.06189 2.06021 2.63497 2.04612 2.62656 2.04689 2.64308 2.04502 2.05916 2.06084 2.05504 2.63108 2.63162 2.63027 2.04395 2.62909 2.04597 2.62235 2.04481 2.62342 2.04471 2.06174 2.05546 2.06195 1.98579 2.02572 2.01073 2.04736 1.96874 2.13779 2.10125 2.03628 2.04140 2.09799 2.12613 1.93908 1.87331 1.94262 1.82010 1.94907 1.93459 1.81624 1.96810 1.88328 1.96739 1.94106 1.88643 2.13258 2.23404 1.91193 1.94651 2.23477 2.10162 1.89562 2.27299 2.11458 2.19134 1.91792 2.17388 1.94510 1.85770 1.94691 1.91487 1.87108 1.92886 2.05772 2.12541 2.10005 2.07378 2.10148 2.10790 2.07576 2.07419 2.13324 2.08534 2.11074 2.08710 2.13946 2.13510 2.00861 1.90136 1.92631 1.83757 1.92638 1.93462 1.93557 2.09769 2.07582 2.10941 2.16941 1.92983 2.18385 2.08807 2.08543 2.10949 2.09121 2.08269 2.10928 2.07401 2.11940 2.08978 2.07105 2.12136 2.09077 2.07341 2.07551 2.13241 1.92755 1.83606 1.92802 1.93304 1.90829 1.93022 1.86047 1.88966 1.96708 1.89088 1.96748 1.88574 -2.97514 -0.99557 1.12418 0.51797 2.60519 -1.57274 -0.12421 3.02659 -1.12356 0.99411 3.08384 -0.02999 3.09737 1.05644 -3.14026 -1.05687 1.62583 -1.57974 1.05961 -1.04751 -3.13642 -0.58745 2.69315 0.01417 3.04129 0.32254 -1.73046 2.45755 -2.95321 1.27698 -0.81819 2.82118 -0.31518 -0.18925 2.95758 -0.73400 2.40237 2.21044 -0.93638 1.29812 -1.81893 -1.64292 1.52322 3.11951 -0.03646 -0.22901 2.89820 2.24870 -1.89685 0.18527 0.23587 2.37350 -1.82756 -1.85425 0.28339 2.36551 0.75828 -2.28766 2.81682 -0.22912 -1.36651 1.87074 -3.03893 0.11177 1.06599 -2.06651 -0.95530 2.19539 -0.17601 2.99160 -2.31411 0.85350 1.84726 -1.26832 -2.91221 0.22745 0.12662 -3.01690 0.03582 -3.10405 -3.12953 0.01379 3.10960 -0.02998 -0.00393 3.13967 3.12929 -0.00471 -0.01444 3.13475 3.13704 -0.00495 -0.00653 3.13467 0.00555 -3.13231 3.13951 0.00166 -3.13784 0.00007 0.00415 -3.14113 -3.12918 -0.00864 -0.01261 3.10793 3.13520 -0.00918 0.01832 -3.12606 -0.00534 3.13452 -3.12558 0.01428 -0.00587 3.13974 3.13856 0.00098 3.09348 0.01806 -0.04640 -3.12183 -3.08777 -0.01242 0.04989 3.12523</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">0.000006 0.000001 0.003556 0.000390</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.257326e-09</scalar>
                     </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">938</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">902</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">902</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1449</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">938</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">135</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4167.1322591828</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0662309708</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H17ClF3N3O7</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1851629 0.0457715 0.0414009</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 902 RedAO= T EigKep= 1.56D-06 NBF= 902</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 896 1.00D-06 EigRej= 9.18D-07 NBFU= 896</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= 5 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= 893 892 893 893 893 MxSgAt= 53 MxSgA2= 53.</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="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">-2299.72488981122</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2299.72488981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.292032876300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.373975002236e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.980926228040e+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">NGot=  7549747200 LenX=  7547970159 LenY=  7547089377</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">Fock matrices will be formed incrementally for  20 cycles.</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</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="8">16558 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 7549747200 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 690000000 NMat= 159 IRICut= 397 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 67.48% of shell-pairs survive, threshold= 0.20 IRatSp=67.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 1.03D-13 1.00D-09 XBig12= 4.73D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 1.03D-13 1.00D-09 XBig12= 1.30D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 1.03D-13 1.00D-09 XBig12= 1.47D+00 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 1.03D-13 1.00D-09 XBig12= 1.16D-02 1.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 4 Test12= 1.03D-13 1.00D-09 XBig12= 3.91D-05 7.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">154 vectors produced by pass 5 Test12= 1.03D-13 1.00D-09 XBig12= 8.37D-08 3.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 6 Test12= 1.03D-13 1.00D-09 XBig12= 1.25D-10 1.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 1.03D-13 1.00D-09 XBig12= 1.72D-13 3.54D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 8 Test12= 1.03D-13 1.00D-09 XBig12= 2.57D-16 1.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1036 with 162 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 329.84 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">435.828 47.096 324.415 14.812 11.996 229.269</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">589.958 68.201 521.807 29.333 21.967 343.973</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT109144.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-25T04:55:47.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-101.56988 -24.73117 -24.72728 -24.72727 -19.20218 -19.18675 -19.18566 -19.16522 -19.13159 -19.12100 -19.11688 -14.39969 -14.37700 -14.37240 -10.48995 -10.34658 -10.32628 -10.31990 -10.27671 -10.27598 -10.26450 -10.26311 -10.24459 -10.24171 -10.23958 -10.23241 -10.21937 -10.21248 -10.21121 -10.21066 -10.20961 -10.20917 -10.20383 -10.20312 -10.20287 -10.20155 -9.48445 -7.24903 -7.23934 -7.23889 -1.34693 -1.25378 -1.24731 -1.13817 -1.13107 -1.12311 -1.10340 -1.07939 -1.04325 -1.04205 -1.02219 -0.96935 -0.92775 -0.90232 -0.88485 -0.86300 -0.83033 -0.79103 -0.78357 -0.78215 -0.77206 -0.75854 -0.74362 -0.72480 -0.70797 -0.70079 -0.66826 -0.66062 -0.65258 -0.64303 -0.63106 -0.62487 -0.62327 -0.60926 -0.60334 -0.59388 -0.57443 -0.57289 -0.56497 -0.55412 -0.53197 -0.52366 -0.51999 -0.50876 -0.50818 -0.50222 -0.49994 -0.49310 -0.49009 -0.48854 -0.48817 -0.48628 -0.48178 -0.47200 -0.46593 -0.46446 -0.46075 -0.45994 -0.45872 -0.45555 -0.45008 -0.44743 -0.44440 -0.43704 -0.43360 -0.43118 -0.43006 -0.42145 -0.41967 -0.41153 -0.40706 -0.40038 -0.39755 -0.39556 -0.39127 -0.38287 -0.38102 -0.38024 -0.37549 -0.35437 -0.35207 -0.33304 -0.33189 -0.32979 -0.32425 -0.32051 -0.31417 -0.31021 -0.29130 -0.28916 -0.28616 -0.28259 -0.27433 -0.27212 -0.23972</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="761">-0.08193 -0.04693 -0.04211 -0.03974 -0.02194 -0.01527 -0.01176 -0.00210 -0.00148 0.00404 0.00731 0.01071 0.01346 0.01717 0.01929 0.02437 0.02716 0.02911 0.03190 0.03389 0.03780 0.04199 0.04354 0.04466 0.04735 0.05347 0.05582 0.06042 0.06162 0.06477 0.06765 0.07104 0.07317 0.07536 0.07963 0.08218 0.08386 0.08761 0.09037 0.09394 0.09522 0.09791 0.09984 0.10359 0.10497 0.10558 0.10971 0.11335 0.11470 0.11634 0.12174 0.12334 0.12565 0.12754 0.12867 0.13190 0.13290 0.13493 0.13878 0.14041 0.14227 0.14391 0.14650 0.14878 0.15027 0.15194 0.15321 0.15528 0.15759 0.15877 0.16193 0.16357 0.16560 0.16759 0.17046 0.17350 0.17420 0.17644 0.17850 0.18206 0.18289 0.18550 0.18802 0.18928 0.19266 0.19432 0.19733 0.19897 0.20215 0.20293 0.20358 0.20556 0.20685 0.21044 0.21300 0.21443 0.21572 0.21926 0.22273 0.22511 0.22538 0.22682 0.22848 0.22906 0.23300 0.23478 0.23841 0.24104 0.24253 0.24581 0.24850 0.25047 0.25184 0.25651 0.25715 0.26007 0.26215 0.26470 0.26844 0.26905 0.27271 0.27723 0.27908 0.27989 0.28211 0.28479 0.28732 0.28853 0.29293 0.29900 0.29977 0.30128 0.30259 0.30821 0.30859 0.31020 0.31601 0.31742 0.32050 0.32246 0.32395 0.32541 0.32858 0.33095 0.33225 0.33348 0.33715 0.34106 0.34292 0.34368 0.34608 0.34944 0.35059 0.35719 0.36130 0.36307 0.36772 0.37018 0.37197 0.37507 0.37727 0.37841 0.38050 0.38540 0.38775 0.38956 0.39026 0.39357 0.39705 0.40219 0.40527 0.40875 0.40945 0.41429 0.41728 0.42063 0.42618 0.42632 0.42682 0.43225 0.43378 0.43760 0.43951 0.44580 0.44843 0.45277 0.45496 0.45746 0.45825 0.46245 0.46343 0.46621 0.47233 0.47411 0.47681 0.48246 0.48825 0.49683 0.50652 0.50827 0.51388 0.51706 0.51962 0.52333 0.52899 0.53283 0.53612 0.53789 0.53947 0.54813 0.55292 0.55667 0.55748 0.56251 0.57001 0.57262 0.57459 0.57770 0.58101 0.58820 0.59250 0.59339 0.60364 0.60637 0.61413 0.62044 0.62263 0.62570 0.62943 0.63343 0.63839 0.64016 0.64414 0.64781 0.65179 0.65686 0.65960 0.66460 0.66951 0.67463 0.67646 0.68081 0.68480 0.68732 0.68860 0.69678 0.70003 0.70485 0.70979 0.71180 0.71670 0.71807 0.72536 0.72902 0.73464 0.73901 0.74084 0.74680 0.75076 0.75494 0.75863 0.75969 0.76393 0.76945 0.77431 0.78825 0.79015 0.79293 0.79861 0.80001 0.80798 0.81476 0.81813 0.82971 0.83707 0.84079 0.84501 0.84854 0.85119 0.85620 0.85940 0.86205 0.86925 0.87237 0.87522 0.88599 0.88957 0.89586 0.90591 0.90676 0.91148 0.91275 0.91827 0.92347 0.93610 0.94058 0.94790 0.95944 0.96081 0.96614 0.97302 0.98007 0.98692 0.99448 0.99668 1.00407 1.01523 1.02040 1.02413 1.02870 1.03046 1.03943 1.04346 1.04815 1.05572 1.05898 1.06163 1.06631 1.07297 1.08364 1.09093 1.09794 1.11012 1.11571 1.12115 1.12638 1.13147 1.14587 1.15478 1.15526 1.16028 1.16431 1.17335 1.18268 1.18813 1.18957 1.20672 1.21105 1.21700 1.22348 1.23333 1.24089 1.24803 1.25446 1.25750 1.26219 1.27285 1.27651 1.27884 1.28564 1.28814 1.29250 1.29685 1.30390 1.30970 1.31507 1.31852 1.32772 1.33815 1.34912 1.35062 1.35495 1.36259 1.36559 1.37543 1.37698 1.39181 1.39717 1.39950 1.40707 1.40938 1.42118 1.43004 1.43254 1.43867 1.44864 1.45173 1.45661 1.46185 1.46647 1.47224 1.47278 1.47902 1.48887 1.49509 1.49978 1.50520 1.51120 1.51288 1.51682 1.51917 1.52577 1.53274 1.53833 1.54078 1.54892 1.55484 1.55706 1.56381 1.56749 1.57026 1.57559 1.58040 1.58693 1.59330 1.60231 1.60727 1.61601 1.61967 1.62677 1.63271 1.63500 1.64152 1.64267 1.64688 1.65900 1.67120 1.68015 1.68372 1.68996 1.69502 1.70008 1.70340 1.70772 1.71427 1.71599 1.72295 1.73231 1.74211 1.74603 1.75345 1.76049 1.76633 1.77427 1.77508 1.78997 1.79182 1.79603 1.80106 1.80837 1.81354 1.81763 1.82441 1.82674 1.83349 1.84757 1.84996 1.86607 1.87372 1.87743 1.89248 1.89370 1.89659 1.90074 1.90243 1.92000 1.92440 1.92700 1.93489 1.93933 1.94397 1.94889 1.95187 1.95937 1.96554 1.98038 1.98559 1.99271 1.99882 2.00112 2.00728 2.01667 2.02193 2.02600 2.03009 2.04316 2.05155 2.05820 2.07520 2.07547 2.09217 2.09943 2.10234 2.10690 2.11773 2.13329 2.13622 2.14240 2.15235 2.16423 2.17225 2.18410 2.19651 2.21193 2.21516 2.22116 2.22856 2.24304 2.25038 2.26055 2.26624 2.27163 2.27703 2.28955 2.30788 2.32479 2.33960 2.36312 2.37581 2.38353 2.40209 2.40508 2.40891 2.42549 2.43110 2.44334 2.48520 2.49033 2.49918 2.50698 2.51136 2.52400 2.53476 2.53969 2.54461 2.54969 2.55288 2.56331 2.57359 2.58746 2.59337 2.60309 2.60910 2.62578 2.62854 2.63236 2.64072 2.65271 2.65422 2.67046 2.67742 2.68868 2.69633 2.70121 2.71338 2.71445 2.72379 2.73189 2.73656 2.74581 2.75856 2.76357 2.76871 2.77265 2.77833 2.78986 2.79361 2.80049 2.80561 2.80971 2.81385 2.82065 2.82417 2.83550 2.83901 2.85076 2.85507 2.85650 2.87158 2.87538 2.89227 2.89467 2.89929 2.90800 2.92098 2.92820 2.93789 2.94323 2.95191 2.95546 2.97050 2.97286 2.97941 2.99426 3.00362 3.00537 3.01450 3.03602 3.04272 3.04933 3.05661 3.06447 3.07280 3.08569 3.09260 3.10047 3.11864 3.13042 3.13528 3.14363 3.15091 3.17146 3.19597 3.19824 3.20817 3.22243 3.23204 3.23789 3.24179 3.25363 3.28107 3.28847 3.29976 3.34093 3.35445 3.36351 3.37558 3.38587 3.39548 3.39927 3.40660 3.43014 3.45034 3.47837 3.48932 3.50444 3.53442 3.55706 3.58361 3.58767 3.60107 3.60366 3.62058 3.63195 3.66427 3.69371 3.69731 3.71880 3.72483 3.73339 3.73475 3.73921 3.75481 3.76094 3.76766 3.77103 3.77547 3.77914 3.78810 3.78948 3.79809 3.81755 3.86098 3.88881 3.91156 3.93199 3.95596 3.97773 3.99143 3.99982 4.01275 4.02110 4.05981 4.06506 4.06987 4.08108 4.08985 4.09723 4.12371 4.14195 4.15265 4.16679 4.17473 4.18742 4.19814 4.20015 4.22884 4.24056 4.26603 4.31097 4.51060 4.51173 4.66235 4.74828 4.82653 4.83563 4.91049 4.92718 4.93621 4.99640 5.05744 5.10370 5.12600 5.13289 5.13988 5.16911 5.18008 5.24443 5.27571 5.30403 5.35102 5.37816 5.40186 5.45287 5.46488 5.60888 5.71662 5.74445 5.76754 5.82462 5.90525 5.92255 6.28733 6.32745 6.34288 6.34931 6.35296 6.41800 6.49365 6.71874 6.75831 9.77091 23.47668 23.53712 23.63522 23.79695 23.82526 23.85718 23.87705 23.89480 23.89974 23.91466 23.91594 23.92938 23.95085 23.95528 23.96261 24.00023 24.03943 24.05917 24.08243 24.08989 24.15277 24.17869 25.82481 26.13049 26.59614 35.51771 35.59348 35.68816 49.90239 49.92145 49.92906 49.97680 50.04026 50.04215 50.05619 66.73898 66.74776 66.80846 215.76199</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">0.428371 -0.151416 -0.146898 -0.121039 0.104143 0.064230 -0.068055 -0.191790 -0.020904 -0.275912 -0.148933 0.105878 -0.084064 0.318830 -0.685175 -0.402627 -0.212721 -0.447127 0.073480 -0.030697 0.196012 -0.201616 -0.236713 0.880145 -0.912065 0.329535 -0.160671 -1.132123 0.189819 0.073479 -0.134460 0.370423 -0.009759 -0.492973 -0.199587 0.505808 0.175277 0.206569 0.185858 0.236201 0.144939 0.146220 0.152703 0.187893 0.161305 0.153107 0.145929 0.147423 0.140366 0.138116 0.171758 0.165233 0.168275</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.428371 -0.151416 -0.146898 -0.121039 0.104143 0.064230 -0.068055 -0.191790 -0.020904 -0.275912 -0.148933 0.105878 -0.084064 0.318830 -0.685175 -0.020781 -0.212721 -0.447127 0.073480 -0.030697 0.618071 -0.056678 -0.090493 0.880145 -0.759361 0.329535 0.341634 -1.132123 0.189819 0.219407 0.012963 0.510789 0.128357 -0.492973 0.305679 0.505808</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.34762425e+00 8.49621816e-01 1.06866288e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.35827918e+02 4.70956126e+01 3.24415439e+02 1.48115064e+01 1.19957867e+01 2.29268634e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0013 0.0015 0.0022 0.7089 1.3271 2.5065 9.7619 12.1356 23.1839</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <atom elementType="C"
                        id="a25"
                        x3="4.07671"
                        y3="3.13467"
                        z3="-0.094284">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.661452"
                        y3="-1.769701"
                        z3="-0.823115">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
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                        y3="-2.24589"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.630406"
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                     </property>
                  </atom>
                  <atom elementType="C"
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                  </atom>
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                  </atom>
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                  </atom>
                  <atom elementType="C"
                        id="a35"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="-7.247277"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="5.421608"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="1.040253"
                        y3="-2.511208"
                        z3="-2.936918">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="1.197072"
                        y3="-3.468888"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="6.72234"
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                        z3="-0.650021">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="1.998536"
                        y3="2.563553"
                        z3="-0.12139">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.89214"
                        y3="4.176782"
                        z3="0.131652">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="2.161568"
                        y3="-2.413348"
                        z3="2.967283">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="3.772754"
                        y3="-3.189447"
                        z3="2.890928">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="3.606635"
                        y3="-1.532732"
                        z3="3.558573">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.480572"
                        y3="-2.362124"
                        z3="0.376328">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.016964"
                        y3="1.476891"
                        z3="-0.810802">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.826318"
                        y3="-1.625628"
                        z3="-0.13417">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.3633"
                        y3="2.214899"
                        z3="-1.323755">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="0.099608"
                        y3="0.952983"
                        z3="3.316751">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.602906"
                        y3="1.24265"
                        z3="3.798461">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.873991"
                        y3="-0.38398"
                        z3="3.975484">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C22H17ClF3N3O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">510.6995095999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.Cl.3F.3N.7O.17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;1;2;3;4;12;13;14;5;6;7;8;9;10;11;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nCl0F0F0F0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7085,3.8308,-.0571;-6.6936,2.4821,.3032;-7.4301,.5523,.961;-8.4425,1.6066,-.652;2.7722,-2.2109,-1.9459;3.4445,-1.6244,1.5419;2.7758,-3.5107,.494;-1.2541,-2.7091,-1.3147;-1.4053,.2428,2.0555;.3456,-1.1508,1.7324;-6.5081,.7209,-1.0824;1.1564,-.2203,-.8593;.637,-1.4792,-1.1275;-1.2778,-.8821,.1137;3.2434,-1.5054,-.8079;4.6957,-1.009,-1.0212;2.4254,-.2322,-.6945;4.6363,.463,-.672;3.3139,.9015,-.5146;3.1143,-2.3572,.4733;1.3871,-2.505,-1.9024;5.6928,1.353,-.5349;3.025,2.2368,-.2344;5.392,2.6829,-.2433;4.0767,3.1347,-.0943;-.6615,-1.7697,-.8231;3.2294,-2.2459,2.8294;-2.6304,-.472,-.1673;-.6787,-.6371,1.3422;-3.6853,-1.3604,.0236;-2.8572,.8113,-.6582;-4.9857,-.957,-.2655;-4.155,1.2238,-.943;-5.1981,.3319,-.7338;-.9028,.5262,3.3745;-7.2473,1.3272,-.1309;5.4216,-1.5562,-.4182;4.9498,-1.1558,-2.0743;1.0403,-2.5112,-2.9369;1.1971,-3.4689,-1.4299;6.7223,1.0379,-.65;1.9985,2.5636,-.1214;3.8921,4.1768,.1317;2.1616,-2.4133,2.9673;3.7728,-3.1894,2.8909;3.6066,-1.5327,3.5586;-3.4806,-2.3621,.3763;-2.017,1.4769,-.8108;-5.8263,-1.6256,-.1342;-4.3633,2.2149,-1.3238;.0996,.953,3.3168;-1.6029,1.2427,3.7985;-.874,-.384,3.9755;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=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">Wavefunction Indoxacarb CONF76 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 19 19 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">3 1 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">938</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">902</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">902</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1449</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">938</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">135</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4167.1322591828</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0662309708</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H17ClF3N3O7</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1851629 0.0457715 0.0414009</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 902 RedAO= T EigKep= 1.56D-06 NBF= 902</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 896 1.00D-06 EigRej= 9.18D-07 NBFU= 896</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= 5 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= 894 894 894 894 894 MxSgAt= 53 MxSgA2= 53.</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="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">-2299.72488981113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488981106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488981113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</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">-2299.72488981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.292032876118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.373975002296e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.980926228824e+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">NGot=  7549747200 LenX=  7547970159 LenY=  7547089377</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1432.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-25T04:59:01.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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23.96261 24.00023 24.03943 24.05917 24.08243 24.08989 24.15277 24.17869 25.82481 26.13049 26.59614 35.51771 35.59348 35.68816 49.90239 49.92145 49.92906 49.97680 50.04026 50.04215 50.05619 66.73898 66.74776 66.80846 215.76199</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.428371 -0.151416 -0.146898 -0.121039 0.104143 0.064230 -0.068055 -0.191790 -0.020904 -0.275912 -0.148933 0.105879 -0.084063 0.318830 -0.685175 -0.402627 -0.212721 -0.447127 0.073480 -0.030697 0.196012 -0.201616 -0.236713 0.880144 -0.912065 0.329535 -0.160671 -1.132123 0.189819 0.073479 -0.134460 0.370423 -0.009759 -0.492973 -0.199586 0.505808 0.175277 0.206569 0.185858 0.236201 0.144939 0.146220 0.152703 0.187893 0.161305 0.153107 0.145929 0.147423 0.140366 0.138116 0.171758 0.165233 0.168275</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4253 2.1595 2.7163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8759</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-226.4046 -222.0442 -201.4785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1260 -1.6148 -3.9930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7622 -5.4018 15.1639 0.1260 -1.6148 -3.9930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">116.9518 68.0505 78.7919 -77.3744 -116.1122 17.6448 -22.7447 -7.0169 22.9938 5.2386</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24504.4726 -4995.3910 -1978.6696 -181.3980 -119.6534 -171.4879 -22.6335 30.6414 -9.5979 -4852.5031 -4264.4111 -1144.9471 -66.3431 41.2223 -170.0198</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-HOYO</scalar>
                           <formula concise="C 22.0 H 17.0 Cl 1.0 F 3.0 N 3.0 O 7.0" formalCharge="0">
                              <atomArray count="22.0 17.0 1.0 3.0 3.0 7.0" elementType="C H Cl F N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-08-25T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Indoxacarb CONF76 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-2299.7248898</scalar>
                           <scalar dataType="xsd:string">RMSD=3.617e-10</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.7133591,-0.8443908,-0.1771774</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-2.429149,-6.7747043,9.2038533,-1.3212081,6.1744,-0.3088712</scalar>
                           <scalar dataType="xsd:string">PG=C01[X(C22H17Cl1F3N3O7)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Cl" id="a1"/>
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                           <scalar dataType="xsd:string">3.3499919445</scalar>
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                        </list>
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                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Aug-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H17ClF3N3O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP TD-FC</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">td=(singlets,nstates=10)</scalar>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">902</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1449</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">938</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">135</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4167.1322591828</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0662309708</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H17ClF3N3O7</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1851629 0.0457715 0.0414009</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 902 RedAO= T EigKep= 1.56D-06 NBF= 902</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 896 1.00D-06 EigRej= 9.18D-07 NBFU= 896</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= 5 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= 894 894 894 894 894 MxSgAt= 53 MxSgA2= 53.</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="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">-2299.72488981115</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488981143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.72488981113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000303</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">-2299.72488981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.292032876118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.373975002296e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.980926228824e+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">NGot=  7549747200 LenX=  7547970159 LenY=  7547089377</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.7728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">328.62</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.3394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19104</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66964</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-2299.58624028</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.4042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">281.51</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22115</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.49860</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10956</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.39873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">269.01</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.2899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13407</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10686</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.22044</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41611</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16302</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.45183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">263.31</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15542</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">255.49</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.68729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.06</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11593</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.30857</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18475</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41706</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13477</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10717</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.34589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">252.29</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.29482</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22962</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.78</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.32825</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.34239</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18513</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10551</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12583</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20716</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24899</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20505</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">246.27</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.24882</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18745</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.46901</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31815</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14482</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14704</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">243.68</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.51319</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.28174</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.35380</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT39126.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-25T06:21:43.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.428371 -0.151416 -0.146898 -0.121039 0.104143 0.064230 -0.068055 -0.191790 -0.020904 -0.275912 -0.148933 0.105879 -0.084063 0.318830 -0.685175 -0.402627 -0.212721 -0.447127 0.073480 -0.030697 0.196012 -0.201616 -0.236713 0.880145 -0.912065 0.329535 -0.160671 -1.132123 0.189819 0.073479 -0.134460 0.370423 -0.009759 -0.492973 -0.199586 0.505808 0.175277 0.206569 0.185858 0.236201 0.144939 0.146220 0.152703 0.187893 0.161305 0.153107 0.145929 0.147423 0.140366 0.138116 0.171758 0.165233 0.168275</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4253 2.1595 2.7163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8759</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-226.4046 -222.0442 -201.4785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1260 -1.6148 -3.9930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7622 -5.4018 15.1639 0.1260 -1.6148 -3.9930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">116.9518 68.0505 78.7919 -77.3744 -116.1122 17.6448 -22.7447 -7.0169 22.9938 5.2386</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24504.4726 -4995.3910 -1978.6696 -181.3980 -119.6534 -171.4879 -22.6335 30.6414 -9.5979 -4852.5031 -4264.4111 -1144.9471 -66.3431 41.2223 -170.0198</array>
                  </list>
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               </module>
            </module>
         </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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Aug-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H17ClF3N3O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                  </atom>
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                  </atom>
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                        id="a8"
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                        x3="3.313916"
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                        x3="3.114272"
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                        id="a21"
                        x3="1.387144"
                        y3="-2.504967"
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                  </atom>
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                        id="a22"
                        x3="5.692837"
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                        id="a23"
                        x3="3.025036"
                        y3="2.236765"
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                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="5.39198"
                        y3="2.682899"
                        z3="-0.243281">
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                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="4.07671"
                        y3="3.13467"
                        z3="-0.094284">
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                        id="a26"
                        x3="-0.661452"
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                  </atom>
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                        id="a27"
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                        id="a28"
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                        id="a32"
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                        id="a33"
                        x3="-4.154998"
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                        id="a34"
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                        id="a36"
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                        id="a37"
                        x3="5.421608"
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                  </atom>
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                        id="a39"
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                        id="a40"
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               <bondArray/>
               <formula concise="C22H17ClF3N3O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">510.6995095999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.Cl.3F.3N.7O.17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;1;2;3;4;12;13;14;5;6;7;8;9;10;11;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nCl0F0F0F0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7085,3.8308,-.0571;-6.6936,2.4821,.3032;-7.4301,.5523,.961;-8.4425,1.6066,-.652;2.7722,-2.2109,-1.9459;3.4445,-1.6244,1.5419;2.7758,-3.5107,.494;-1.2541,-2.7091,-1.3147;-1.4053,.2428,2.0555;.3456,-1.1508,1.7324;-6.5081,.7209,-1.0824;1.1564,-.2203,-.8593;.637,-1.4792,-1.1275;-1.2778,-.8821,.1137;3.2434,-1.5054,-.8079;4.6957,-1.009,-1.0212;2.4254,-.2322,-.6945;4.6363,.463,-.672;3.3139,.9015,-.5146;3.1143,-2.3572,.4733;1.3871,-2.505,-1.9024;5.6928,1.353,-.5349;3.025,2.2368,-.2344;5.392,2.6829,-.2433;4.0767,3.1347,-.0943;-.6615,-1.7697,-.8231;3.2294,-2.2459,2.8294;-2.6304,-.472,-.1673;-.6787,-.6371,1.3422;-3.6853,-1.3604,.0236;-2.8572,.8113,-.6582;-4.9857,-.957,-.2655;-4.155,1.2238,-.943;-5.1981,.3319,-.7338;-.9028,.5262,3.3745;-7.2473,1.3272,-.1309;5.4216,-1.5562,-.4182;4.9498,-1.1558,-2.0743;1.0403,-2.5112,-2.9369;1.1971,-3.4689,-1.4299;6.7223,1.0379,-.65;1.9985,2.5636,-.1214;3.8921,4.1768,.1317;2.1616,-2.4133,2.9673;3.7728,-3.1894,2.8909;3.6066,-1.5327,3.5586;-3.4806,-2.3621,.3763;-2.017,1.4769,-.8108;-5.8263,-1.6256,-.1342;-4.3633,2.2149,-1.3238;.0996,.953,3.3168;-1.6029,1.2427,3.7985;-.874,-.384,3.9755;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Single Point Indoxacarb CONF76 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 19 19 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">3 1 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1781</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1565</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1565</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2292</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1781</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">135</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4167.1322591828</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0662309708</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H17ClF3N3O7</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1851629 0.0457715 0.0414009</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1565 RedAO= T EigKep= 1.08D-06 NBF= 1565</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1557 1.00D-06 EigRej= 9.88D-07 NBFU= 1557</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= 5 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= 1653 1653 1653 1653 1653 MxSgAt= 53 MxSgA2= 53.</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="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">-2299.72962857840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.79401886207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064390283675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85840342095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064384558878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85954792953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001144508578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85966271126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114781727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85967934486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016633608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85968166544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002320580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85968185373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85968189849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85968190089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85968190023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85968190061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.85968190115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</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">-2299.85968190</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.291390581849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.374001831590e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.981702023934e+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">NGot=  7549747200 LenX=  7543373335 LenY=  7540199593</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT42607.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-25T07:51:44.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-101.56786 -24.72899 -24.72473 -24.72471 -19.19946 -19.18599 -19.18483 -19.16441 -19.12917 -19.11850 -19.11465 -14.39729 -14.37479 -14.37025 -10.48382 -10.34236 -10.32204 -10.31612 -10.27397 -10.27285 -10.26163 -10.26106 -10.24184 -10.23890 -10.23691 -10.22973 -10.21778 -10.21056 -10.20941 -10.20889 -10.20769 -10.20727 -10.20140 -10.20084 -10.20039 -10.19923 -9.48259 -7.24644 -7.23788 -7.23741 -1.34031 -1.24884 -1.24218 -1.13389 -1.12684 -1.11761 -1.09912 -1.07501 -1.03899 -1.03779 -1.01804 -0.96598 -0.92490 -0.89897 -0.88181 -0.85987 -0.82785 -0.78756 -0.78111 -0.77970 -0.76947 -0.75555 -0.74092 -0.72152 -0.70511 -0.69840 -0.66448 -0.65792 -0.65009 -0.64048 -0.62814 -0.62109 -0.61934 -0.60627 -0.60102 -0.59130 -0.57176 -0.57055 -0.56285 -0.55176 -0.52978 -0.52157 -0.51780 -0.50655 -0.50614 -0.50027 -0.49803 -0.49105 -0.48784 -0.48648 -0.48608 -0.48415 -0.47994 -0.46996 -0.46413 -0.46239 -0.45933 -0.45799 -0.45666 -0.45365 -0.44804 -0.44558 -0.44259 -0.43547 -0.43183 -0.42997 -0.42812 -0.41961 -0.41795 -0.41037 -0.40518 -0.39879 -0.39569 -0.39400 -0.39005 -0.38148 -0.37969 -0.37879 -0.37448 -0.35236 -0.35139 -0.33220 -0.33100 -0.32887 -0.32323 -0.31943 -0.31259 -0.30852 -0.29014 -0.28811 -0.28553 -0.28168 -0.27297 -0.27113 -0.23858</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.292318 -0.461254 -0.453793 -0.441531 -0.737973 -0.407479 -0.664892 -0.685442 -0.454251 -0.645562 -0.796481 -0.621467 -0.654027 -0.479434 -0.102204 0.150538 0.524824 -0.037397 0.618256 0.776500 0.494897 -0.607608 -0.027305 0.724524 -0.807043 1.250372 -0.118949 -0.240627 1.043036 0.074882 -0.251710 0.206632 0.142828 -0.360245 -0.105997 1.704051 0.134768 0.164321 0.152143 0.196305 0.150684 0.170757 0.148714 0.193144 0.156603 0.156888 0.162942 0.170179 0.149934 0.147976 0.175039 0.151048 0.162205</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2770 2.2194 2.5485</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7073</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-224.0463 -221.5219 -200.9171</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1519 -1.7170 -3.7323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5512 -6.0268 14.5780 -0.1519 -1.7170 -3.7323</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.2674 67.6011 74.8387 -77.9726 -112.4042 15.0147 -24.5339 -6.3451 21.9600 5.7194</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24296.3764 -4979.8971 -1985.2164 -204.0080 -103.1552 -179.6400 -20.2139 27.7583 -7.8100 -4831.0368 -4232.4462 -1143.1746 -64.3401 35.8937 -168.1935</array>
                  </list>
               </property>
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