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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-FUENTIDUENYA</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ALCAMI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Flumethrin CONF18 water</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">918</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">165</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H22Cl2FNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H22Cl2FNO3)]</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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
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                  <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-6476439/Gau-3954009.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476439/"</array>
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               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
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                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
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                        <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=1,70=32201,71=1,72=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=5,53=1/2</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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                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=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=5,53=1/2</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 cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Flumethrin CONF18 water</scalar>
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 35 19 16 16 16 14 12 12 12 12 12 12 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 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="60">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 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 28 30 30 31 31 32 32 33 33 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">15 26 29 14 16 14 27 30 21 9 10 11 12 10 13 36 14 37 38 39 40 41 42 43 15 44 17 18 21 45 19 20 24 25 22 46 23 47 26 49 26 50 27 48 28 51 29 29 52 31 32 33 53 34 54 35 55 35 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.7439 1.7306 1.3358 1.3442 1.4175 1.2068 1.3595 1.3813 1.1507 1.4875 1.5158 1.5103 1.5082 1.5234 1.4775 1.0876 1.4667 1.0836 1.0905 1.0912 1.0909 1.0913 1.0875 1.0912 1.3325 1.0845 1.4695 1.5071 1.4699 1.0943 1.3943 1.3958 1.3919 1.384 1.3852 1.0817 1.3839 1.082 1.3857 1.0816 1.386 1.0814 1.3821 1.0836 1.389 1.0817 1.3926 1.3756 1.082 1.3888 1.3857 1.3878 1.0832 1.3896 1.0827 1.3894 1.0822 1.3875 1.0825 1.0823</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">14 27 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 38 38 39 8 8 8 41 41 42 9 9 15 4 4 5 1 1 13 4 4 4 18 18 21 15 15 19 16 16 24 17 17 22 17 17 23 19 19 26 20 20 26 18 18 27 18 18 28 2 2 22 6 6 24 25 25 29 3 3 27 6 6 31 30 30 33 30 30 34 31 31 35 32 32 35 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">16 30 11 12 11 12 12 13 36 13 36 36 14 37 14 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 44 5 10 10 13 17 17 18 21 45 21 45 45 19 20 20 24 25 25 22 46 46 23 47 47 26 49 49 26 50 50 27 48 48 28 51 51 22 23 23 24 29 29 29 52 52 27 28 28 31 32 32 33 53 53 34 54 54 35 55 55 35 56 56 34 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">119.1371 118.8146 118.6406 118.9116 114.1589 121.171 113.4307 123.5899 115.0089 118.1106 113.8865 114.7006 126.0915 114.7386 117.2208 114.8254 113.7835 112.5199 110.4976 110.4386 107.8536 107.6061 107.7485 109.2795 113.2238 111.0005 107.4152 107.508 108.1973 124.1716 118.2413 117.5798 121.9747 109.5321 128.404 118.9041 115.5279 125.565 106.472 110.7754 111.5986 109.5302 110.5981 107.8721 122.0671 119.4638 118.4646 118.738 120.5878 120.6668 120.9997 120.6499 118.3504 121.1057 120.2523 118.625 119.3061 119.8746 120.819 119.216 119.9784 120.7958 119.9627 120.4481 119.5862 119.6277 120.5219 119.8495 119.6454 119.4477 120.9045 124.0379 117.2723 118.6708 119.2576 120.9761 119.7535 118.3751 119.8377 121.7872 121.1363 117.698 121.1227 119.0363 120.7129 120.2506 119.1878 120.1226 120.6887 120.5626 119.3216 120.1128 120.4457 119.4412 120.1119 119.64 120.1739 120.186</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.2464</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8978</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">16 16 14 14 14 30 30 27 27 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 36 36 8 8 10 10 36 36 8 8 9 9 37 37 9 9 44 44 1 1 13 13 4 4 21 21 45 45 15 15 20 20 15 15 19 19 16 16 25 25 16 16 24 24 17 17 46 46 17 17 47 47 19 19 49 49 20 20 50 50 18 18 48 48 18 18 51 51 6 6 24 24 25 25 52 52 6 6 32 32 6 6 31 31 30 30 53 53 30 30 54 54 31 31 55 55 32 32 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">14 14 16 16 16 27 27 30 30 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">5 10 18 21 45 24 29 31 32 13 36 13 36 14 37 14 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 37 14 37 15 44 15 44 15 44 4 5 4 5 4 5 1 17 1 17 19 20 19 20 24 25 24 25 24 25 22 46 22 46 23 47 23 47 27 48 27 48 28 51 28 51 26 49 26 49 26 50 26 50 2 23 2 23 2 22 2 22 6 29 6 29 29 52 29 52 3 28 3 28 3 27 3 27 33 53 33 53 34 54 34 54 35 55 35 55 35 56 35 56 34 57 34 57 33 57 33 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-7.2897 169.5443 -173.5728 -54.5584 65.6546 -28.4712 153.1384 -53.9877 128.3728 2.5766 152.2727 -142.4295 7.2666 -146.7956 5.5032 -5.4717 146.8271 35.7799 -84.8392 156.0418 -33.0344 -153.6535 87.2275 -177.3903 61.9906 -57.1285 94.406 -25.2721 -147.1913 166.094 46.4158 -75.5033 -52.3263 -172.0044 66.0764 127.7575 -9.7734 -11.2425 -148.7734 -139.6057 41.4089 -68.0639 112.9507 70.6148 -108.3706 157.944 -25.4835 -132.5381 44.0344 5.4203 -178.0072 -1.6214 177.717 177.3702 -3.2914 -31.9907 147.222 148.6511 -32.1362 51.8224 -127.1993 -68.0024 112.9759 173.2352 -5.7865 179.7289 -0.3412 0.5086 -179.5615 -179.9131 -1.4322 -0.6721 177.8089 -177.4998 1.8724 1.5211 -179.1067 178.8104 -0.8291 -0.1923 -179.8318 -0.2666 179.9241 179.8018 -0.0075 0.5884 179.4572 -177.9167 0.9521 -179.2615 0.1751 0.546 179.9826 179.1039 -0.3338 0.2446 -179.1931 -179.8508 -1.4815 0.7716 179.1409 -1.1344 -179.8259 178.5076 -0.184 -1.3544 178.6246 -179.8341 0.1449 -178.8517 1.1695 -0.1439 179.8774 -177.8148 2.0699 -0.2562 179.6284 177.2567 -2.4116 -0.3831 179.9486 0.6526 -179.9705 -179.2326 0.1443 0.636 -179.7781 -179.6977 -0.1118 -0.4051 179.5332 -179.777 0.1613 -0.2475 179.8142 -179.8307 0.2311</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">953</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">918</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1470</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">953</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">4025.2518079038</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 918 RedAO= T EigKep= 1.06D-06 NBF= 918</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 912 1.00D-06 EigRej= 9.32D-07 NBFU= 912</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 307</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=""
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                     </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">0.000027 0.000005 0.001253 0.000246</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.140660e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 28 30 30 31 31 32 32 33 33 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">15 26 29 14 16 14 27 30 21 9 10 11 12 10 13 36 14 37 38 39 40 41 42 43 15 44 17 18 21 45 19 20 24 25 22 46 23 47 26 49 26 50 27 48 28 51 29 29 52 31 32 33 53 34 54 35 55 35 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.782 1.7652 1.3573 1.368 1.4456 1.2152 1.3742 1.403 1.1541 1.496 1.5288 1.5179 1.5164 1.5488 1.4799 1.0865 1.467 1.0819 1.0921 1.0943 1.0936 1.0943 1.089 1.094 1.3371 1.0856 1.4749 1.5131 1.4748 1.0916 1.4013 1.4024 1.3975 1.391 1.3906 1.0827 1.391 1.0829 1.3911 1.0823 1.391 1.0824 1.3878 1.0825 1.3965 1.083 1.3986 1.38 1.0829 1.3925 1.3884 1.3934 1.0834 1.3963 1.0833 1.3962 1.0837 1.394 1.0839 1.0824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">14 27 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 38 38 39 8 8 8 41 41 42 9 9 15 4 4 5 1 1 13 4 4 4 18 18 21 15 15 19 16 16 24 17 17 22 17 17 23 19 19 26 20 20 26 18 18 27 18 18 28 2 2 22 6 6 24 25 25 29 3 3 27 6 6 31 30 30 33 30 30 34 31 31 35 32 32 35 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">16 30 11 12 11 12 12 13 36 13 36 36 14 37 14 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 44 5 10 10 13 17 17 18 21 45 21 45 45 19 20 20 24 25 25 22 46 46 23 47 47 26 49 49 26 50 50 27 48 48 28 51 51 22 23 23 24 29 29 29 52 52 27 28 28 31 32 32 33 53 53 34 54 54 35 55 55 35 56 56 34 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">118.398 118.4237 118.8796 118.4605 114.4647 120.5006 113.5371 124.7467 114.9664 117.9733 112.1715 114.863 126.4039 115.6733 116.0406 114.6955 113.6233 112.3888 109.9653 110.0063 108.1876 108.1003 108.0702 109.1697 112.3438 110.4606 108.3943 107.9362 108.4174 124.4835 118.5225 116.9933 121.9712 109.1542 128.7681 118.6928 115.3599 125.9316 106.2664 110.4501 110.161 110.613 111.3659 108.0027 121.7813 119.4481 118.7695 118.2406 120.8498 120.8874 120.9317 120.1399 118.9284 120.9078 119.9264 119.1463 118.9351 120.4531 120.6098 118.9176 120.436 120.6329 120.0344 120.2274 119.7284 119.3675 120.5184 120.1131 119.2344 119.2242 121.5347 124.4765 117.1961 118.3101 119.1482 121.6237 119.2224 118.2345 119.5348 122.2301 120.3508 117.8449 121.7455 118.812 119.8498 121.3349 118.8611 119.5889 121.55 120.3584 119.632 120.0096 120.3168 119.5235 120.1574 119.9016 119.9855 120.1117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.1264</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">16 16 14 14 14 30 30 27 27 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 36 36 8 8 10 10 36 36 8 8 9 9 37 37 9 9 44 44 1 1 13 13 4 4 21 21 45 45 15 15 20 20 15 15 19 19 16 16 25 25 16 16 24 24 17 17 46 46 17 17 47 47 19 19 49 49 20 20 50 50 18 18 48 48 18 18 51 51 6 6 24 24 25 25 52 52 6 6 32 32 6 6 31 31 30 30 53 53 30 30 54 54 31 31 55 55 32 32 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">14 14 16 16 16 27 27 30 30 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">5 10 18 21 45 24 29 31 32 13 36 13 36 14 37 14 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 37 14 37 15 44 15 44 15 44 4 5 4 5 4 5 1 17 1 17 19 20 19 20 24 25 24 25 24 25 22 46 22 46 23 47 23 47 27 48 27 48 28 51 28 51 26 49 26 49 26 50 26 50 2 23 2 23 2 22 2 22 6 29 6 29 29 52 29 52 3 28 3 28 3 27 3 27 33 53 33 53 34 54 34 54 35 55 35 55 35 56 35 56 34 57 34 57 33 57 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-5.8081 170.7466 -178.5337 -58.5201 60.7081 -18.3311 163.2127 -63.551 119.1907 1.2853 153.8328 -143.5736 8.9739 -148.4611 6.6147 -7.4557 147.6201 36.5824 -84.0024 157.0848 -33.1732 -153.758 87.3291 -176.9185 62.4967 -56.4161 90.8355 -29.4355 -150.6294 162.8474 42.5765 -78.6175 -55.8148 -176.0858 62.7203 125.61 -10.0811 -11.3199 -147.011 -151.248 29.0724 -79.6336 100.6868 56.1796 -123.5001 164.105 -19.644 -127.5604 48.6906 8.5964 -175.1526 0.0027 178.4897 179.6868 -1.8262 -39.2095 140.4107 142.2593 -38.1204 56.1452 -122.157 -63.7627 117.9351 176.1237 -2.1785 -179.7402 0.288 0.6371 -179.3348 179.8343 -1.783 -0.534 177.8488 -176.9205 1.9348 1.3811 -179.7637 178.1506 -1.4987 -0.1065 -179.7558 -0.5463 179.9524 179.4258 -0.0755 0.3435 179.0169 -178.0517 0.6217 -178.7038 0.3505 0.7967 179.851 178.8042 -0.2502 0.1334 -178.9209 179.8798 -1.68 1.0188 179.4591 -0.8133 -179.9411 178.8374 -0.2904 -0.9561 179.3199 -179.5105 0.7655 -179.2333 0.4873 -0.0842 179.6363 -177.4989 3.1554 -0.3497 -179.6955 176.9397 -3.0869 -0.2781 179.6954 0.6823 -179.2999 -179.9821 0.0358 0.5795 -179.9636 -179.3935 0.0635 -0.3884 179.9912 179.5937 -0.0267 -0.2526 179.3673 -179.7061</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0751239258</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C28H22Cl2FNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.542822"
                                 y3="0.755771"
                                 z3="1.432736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.84438"
                                 y3="-1.780485"
                                 z3="0.062638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.467715"
                                 y3="-4.250901"
                                 z3="-0.962968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.574194"
                                 y3="1.507116"
                                 z3="-0.193059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.560202"
                                 y3="3.493546"
                                 z3="0.824382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.029363"
                                 y3="-3.512241"
                                 z3="-0.231571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.08076"
                                 y3="1.108267"
                                 z3="3.156891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.163983"
                                 y3="4.194967"
                                 z3="-1.108841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.39795"
                                 y3="3.431006"
                                 z3="0.037163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.808588"
                                 y3="2.881355"
                                 z3="-0.713093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.562201"
                                 y3="4.153132"
                                 z3="-2.432458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.848381"
                                 y3="5.512091"
                                 z3="-0.841653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.663707"
                                 y3="2.671763"
                                 z3="-0.028626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.054838"
                                 y3="2.72402"
                                 z3="0.044089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.848761"
                                 y3="1.475602"
                                 z3="0.528531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.655793"
                                 y3="1.051429"
                                 z3="0.601855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.076989"
                                 y3="0.6734"
                                 z3="0.442421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.901747"
                                 y3="-0.38216"
                                 z3="0.207416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.477177"
                                 y3="-0.180163"
                                 z3="1.469691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.866909"
                                 y3="0.748407"
                                 z3="-0.70592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.316574"
                                 y3="1.116708"
                                 z3="2.030599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.636554"
                                 y3="-0.930559"
                                 z3="1.362811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.029187"
                                 y3="0.0066"
                                 z3="-0.823863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.829287"
                                 y3="-1.269416"
                                 z3="0.20641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.166224"
                                 y3="-0.802753"
                                 z3="-0.166306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.404396"
                                 y3="-0.832519"
                                 z3="0.213511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.015607"
                                 y3="-2.577074"
                                 z3="-0.200554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.365354"
                                 y3="-2.122841"
                                 z3="-0.549931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.293702"
                                 y3="-2.984962"
                                 z3="-0.573874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.725982"
                                 y3="-3.098997"
                                 z3="-0.427574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.378895"
                                 y3="-2.309754"
                                 z3="-1.516341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.23171"
                                 y3="-3.54023"
                                 z3="0.471486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.951384"
                                 y3="-1.957483"
                                 z3="-1.696135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.561547"
                                 y3="-3.190598"
                                 z3="0.270976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.925151"
                                 y3="-2.39837"
                                 z3="-0.808522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.160002"
                                 y3="3.833649"
                                 z3="1.019071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.592737"
                                 y3="2.05225"
                                 z3="-1.376621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.013015"
                                 y3="3.180206"
                                 z3="-2.630959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.356453"
                                 y3="4.901012"
                                 z3="-2.456344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.124969"
                                 y3="4.371569"
                                 z3="-3.251034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.130073"
                                 y3="6.323714"
                                 z3="-0.968841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.251741"
                                 y3="5.589253"
                                 z3="0.165301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.66239"
                                 y3="5.680329"
                                 z3="-1.548644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.503786"
                                 y3="3.118735"
                                 z3="-0.548868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.554957"
                                 y3="1.654299"
                                 z3="0.442298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.88786"
                                 y3="-0.271066"
                                 z3="2.372169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.56505"
                                 y3="1.374339"
                                 z3="-1.535283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.843736"
                                 y3="-0.939929"
                                 z3="0.513463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.930518"
                                 y3="-1.586058"
                                 z3="2.171408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.622815"
                                 y3="0.072029"
                                 z3="-1.725362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.997477"
                                 y3="-0.110566"
                                 z3="-0.167261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.34408"
                                 y3="-2.474324"
                                 z3="-0.848887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.132126"
                                 y3="-1.973477"
                                 z3="-2.218374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.057053"
                                 y3="-4.154177"
                                 z3="1.315223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.226931"
                                 y3="-1.342226"
                                 z3="-2.54271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.313546"
                                 y3="-3.536052"
                                 z3="0.968755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.961764"
                                 y3="-2.126093"
                                 z3="-0.95899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C28H22Cl2FNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.2089031999996</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/28C.2Cl.F.N.3O.22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;7;4;5;6;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5428,.7558,1.4327;6.8444,-1.7805,.0626;-4.4677,-4.2509,-.963;-2.5742,1.5071,-.1931;-2.5602,3.4935,.8244;-2.0294,-3.5122,-.2316;-3.0808,1.1083,3.1569;-.164,4.195,-1.1088;.398,3.431,.0372;-.8086,2.8814,-.7131;.5622,4.1531,-2.4325;-.8484,5.5121,-.8417;1.6637,2.6718,-.0286;-2.0548,2.724,.0441;1.8488,1.4756,.5285;-3.6558,1.0514,.6019;3.077,.6734,.4424;-3.9017,-.3822,.2074;3.4772,-.1802,1.4697;3.8669,.7484,-.7059;-3.3166,1.1167,2.0306;4.6366,-.9306,1.3628;5.0292,.0066,-.8239;-2.8293,-1.2694,.2064;-5.1662,-.8028,-.1663;5.4044,-.8325,.2135;-3.0156,-2.5771,-.2006;-5.3654,-2.1228,-.5499;-4.2937,-2.985,-.5739;-.726,-3.099,-.4276;-.3789,-2.3098,-1.5163;.2317,-3.5402,.4715;.9514,-1.9575,-1.6961;1.5615,-3.1906,.271;1.9252,-2.3984,-.8085;.16,3.8336,1.0191;-.5927,2.0522,-1.3766;1.013,3.1802,-2.631;1.3565,4.901,-2.4563;-.125,4.3716,-3.251;-.1301,6.3237,-.9688;-1.2517,5.5893,.1653;-1.6624,5.6803,-1.5486;2.5038,3.1187,-.5489;-4.555,1.6543,.4423;2.8879,-.2711,2.3722;3.565,1.3743,-1.5353;-1.8437,-.9399,.5135;4.9305,-1.5861,2.1714;5.6228,.072,-1.7254;-5.9975,-.1106,-.1673;-6.3441,-2.4743,-.8489;-1.1321,-1.9735,-2.2184;-.0571,-4.1542,1.3152;1.2269,-1.3422,-2.5427;2.3135,-3.5361,.9688;2.9618,-2.1261,-.959;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1298612 0.0787775 0.0556180</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-101.56066 -101.55543 -24.70748 -19.19089 -19.18046 -19.12939 -14.33259 -10.32047 -10.28889 -10.27009 -10.25609 -10.24185 -10.24046 -10.23884 -10.23276 -10.20523 -10.19982 -10.19958 -10.19372 -10.19175 -10.19105 -10.18984 -10.18852 -10.18751 -10.18735 -10.18643 -10.18580 -10.18562 -10.17881 -10.17786 -10.17774 -10.17716 -10.17190 -10.15685 -10.15478 -9.47599 -9.47135 -7.24029 -7.23547 -7.23095 -7.23048 -7.22645 -7.22570 -1.25243 -1.14206 -1.10587 -1.04936 -0.93509 -0.91223 -0.90329 -0.89150 -0.88574 -0.86650 -0.84690 -0.82462 -0.78289 -0.77884 -0.76524 -0.75935 -0.75763 -0.74853 -0.74115 -0.72529 -0.69230 -0.67775 -0.66257 -0.63722 -0.63516 -0.62863 -0.62054 -0.60992 -0.59626 -0.57530 -0.56955 -0.55930 -0.54977 -0.54786 -0.52538 -0.52355 -0.51273 -0.51008 -0.50035 -0.49707 -0.49012 -0.48164 -0.47957 -0.47902 -0.46678 -0.46060 -0.45547 -0.45297 -0.45106 -0.44254 -0.43867 -0.43631 -0.43056 -0.42669 -0.41888 -0.41588 -0.41230 -0.41066 -0.40597 -0.40129 -0.39569 -0.38947 -0.38799 -0.38247 -0.37920 -0.37663 -0.37423 -0.37035 -0.36749 -0.36409 -0.36322 -0.35864 -0.35327 -0.34778 -0.34426 -0.34107 -0.33769 -0.32504 -0.32029 -0.30357 -0.30047 -0.29175 -0.27726 -0.27515 -0.27156 -0.26408 -0.26237 -0.23903 -0.23297</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="780">-0.05431 -0.04157 -0.02920 -0.02754 -0.01851 -0.01603 -0.01104 -0.00141 0.00122 0.00726 0.00951 0.01242 0.01493 0.01686 0.01952 0.02514 0.02677 0.02772 0.03200 0.03416 0.03781 0.04004 0.04562 0.04748 0.04890 0.05222 0.05323 0.05651 0.06083 0.06184 0.06699 0.06793 0.07178 0.07342 0.07743 0.08070 0.08236 0.08413 0.08778 0.08938 0.09186 0.09472 0.09802 0.10027 0.10439 0.10661 0.10918 0.11108 0.11229 0.11529 0.11672 0.11870 0.12017 0.12386 0.12570 0.12708 0.13110 0.13237 0.13471 0.13699 0.13929 0.14047 0.14134 0.14425 0.14602 0.14767 0.14944 0.15264 0.15632 0.15895 0.16190 0.16248 0.16355 0.16597 0.16851 0.17082 0.17448 0.17608 0.17961 0.18019 0.18234 0.18483 0.18567 0.18790 0.18897 0.19010 0.19310 0.19385 0.19846 0.20188 0.20375 0.20420 0.20564 0.20599 0.20840 0.20935 0.21102 0.21413 0.21532 0.21708 0.21898 0.21983 0.22293 0.22503 0.22834 0.22937 0.23057 0.23382 0.23490 0.23716 0.23797 0.24020 0.24160 0.24355 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                  <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">1.7653 3.5308 -7.2846</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2855</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-207.0956 -231.3184 -226.7657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4215 12.7998 -25.0401</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6310 -9.5918 -5.0391 6.4215 12.7998 -25.0401</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-288.5493 91.1205 -80.5288 87.6627 27.5711 -70.1675 77.1349 -27.0431 -14.5522 8.6651</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14222.8686 -8931.1244 -2091.9014 241.9970 110.7612 -2.6810 -322.0177 256.5650 -102.2883 -4155.8300 -2840.7564 -1752.3755 -153.2341 67.2601 67.3115</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">C28H22Cl2FNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.690199"
                                 y3="0.908272"
                                 z3="1.631048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.835471"
                                 y3="-1.869748"
                                 z3="-0.197341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.601036"
                                 y3="-4.187458"
                                 z3="-1.19586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.547068"
                                 y3="1.512868"
                                 z3="-0.193277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.550398"
                                 y3="3.513656"
                                 z3="0.858001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.130752"
                                 y3="-3.572128"
                                 z3="-0.394326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.868004"
                                 y3="0.972995"
                                 z3="3.177826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.186693"
                                 y3="4.310028"
                                 z3="-1.097619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.410008"
                                 y3="3.4533"
                                 z3="-0.026169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.853409"
                                 y3="2.97108"
                                 z3="-0.78127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.493704"
                                 y3="4.36871"
                                 z3="-2.453195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.84889"
                                 y3="5.613542"
                                 z3="-0.695514">
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                              </property>
                           </atom>
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                                 id="a13"
                                 x3="1.651259"
                                 y3="2.66106"
                                 z3="-0.17325">
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.609496"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.119239"
                                 y3="0.697451"
                                 z3="0.343589">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.913391"
                                 y3="-0.381939"
                                 z3="0.190468">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.09045"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.428512"
                                 y3="-2.029902"
                                 z3="-0.692109">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.383023"
                                 y3="-2.929694"
                                 z3="-0.734538">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.781509"
                                 y3="-3.191832"
                                 z3="-0.337121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.233316"
                                 y3="-2.390856"
                                 z3="-1.335557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.01194"
                                 y3="-3.686825"
                                 z3="0.707111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.122627"
                                 y3="-2.07584"
                                 z3="-1.274889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.348347"
                                 y3="-3.374529"
                                 z3="0.748768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.915888"
                                 y3="-2.569048"
                                 z3="-0.237238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.185869"
                                 y3="3.766821"
                                 z3="0.989637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.677456"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.917512"
                                 y3="3.406334"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.30185"
                                 y3="5.106338"
                                 z3="-2.434034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.224804"
                                 y3="4.672556"
                                 z3="-3.219629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.106777"
                                 y3="6.417257"
                                 z3="-0.72375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.27151"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.648612"
                                 y3="5.868592"
                                 z3="-1.397148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.414813"
                                 y3="3.016231"
                                 z3="-0.858425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.48587"
                                 y3="1.670251"
                                 z3="0.571745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.285455"
                                 y3="0.170622"
                                 z3="2.430239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.226405"
                                 y3="0.980148"
                                 z3="-1.792606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.878329"
                                 y3="-1.025172"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.312636"
                                 y3="-1.19779"
                                 z3="2.140233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.25978"
                                 y3="-0.386086"
                                 z3="-2.081742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.99647"
                                 y3="-0.008862"
                                 z3="-0.209009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.408823"
                                 y3="-2.342206"
                                 z3="-1.029856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.86342"
                                 y3="-2.017072"
                                 z3="-2.133717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.475636"
                                 y3="-4.302831"
                                 z3="1.468027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.560652"
                                 y3="-1.444063"
                                 z3="-2.038754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.959347"
                                 y3="-3.755772"
                                 z3="1.558858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.968608"
                                 y3="-2.32064"
                                 z3="-0.196076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C28H22Cl2FNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.2089031999996</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/28C.2Cl.F.N.3O.22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;7;4;5;6;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6902,.9083,1.631;6.8355,-1.8697,-.1973;-4.601,-4.1875,-1.1959;-2.5471,1.5129,-.1933;-2.5504,3.5137,.858;-2.1308,-3.5721,-.3943;-2.868,.973,3.1778;-.1867,4.31,-1.0976;.41,3.4533,-.0262;-.8534,2.9711,-.7813;.4937,4.3687,-2.4532;-.8489,5.6135,-.6955;1.6513,2.6611,-.1732;-2.0543,2.7682,.0366;1.909,1.528,.4882;-3.6095,1.025,.6569;3.1192,.6975,.3436;-3.9134,-.3819,.1905;3.7145,.063,1.442;3.6909,.5271,-.9257;-3.1804,1.0229,2.068;4.8588,-.7118,1.2863;4.8341,-.2468,-1.0964;-2.868,-1.3089,.1604;-5.1916,-.7332,-.2312;5.4033,-.86,.0148;-3.0905,-2.5913,-.3213;-5.4285,-2.0299,-.6921;-4.383,-2.9297,-.7345;-.7815,-3.1918,-.3371;-.2333,-2.3909,-1.3356;-.0119,-3.6868,.7071;1.1226,-2.0758,-1.2749;1.3483,-3.3745,.7488;1.9159,-2.569,-.2372;.1859,3.7668,.9896;-.6775,2.1791,-1.4971;.9175,3.4063,-2.7479;1.3018,5.1063,-2.434;-.2248,4.6726,-3.2196;-.1068,6.4173,-.7238;-1.2715,5.5711,.3072;-1.6486,5.8686,-1.3971;2.4148,3.0162,-.8584;-4.4859,1.6703,.5717;3.2855,.1706,2.4302;3.2264,.9801,-1.7926;-1.8783,-1.0252,.4946;5.3126,-1.1978,2.1402;5.2598,-.3861,-2.0817;-5.9965,-.0089,-.209;-6.4088,-2.3422,-1.0299;-.8634,-2.0171,-2.1337;-.4756,-4.3028,1.468;1.5607,-1.4441,-2.0388;1.9593,-3.7558,1.5589;2.9686,-2.3206,-.1961;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1249091 0.0779993 0.0546760</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= 924 924 924 924 924 MxSgAt= 57 MxSgA2= 57.</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= 918 RedAO= T EigKep= 1.06D-06 NBF= 918</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 912 1.00D-06 EigRej= 9.91D-07 NBFU= 912</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= 925 925 925 925 925 MxSgAt= 57 MxSgA2= 57.</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">6.94513409e-01 1.38913555e+00 -2.86599238e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">17 17 9 8 8 8 7 6 6 6 6 6 6 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010838545 -0.007713970 0.007611513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013334470 -0.007222286 -0.001009778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000567028 -0.015034516 -0.004860554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005240724 -0.007715388 -0.011033338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006847749 0.010774324 0.009992284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002238777 -0.011840116 0.001064032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001601688 -0.000170291 0.007898484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000672098 0.005718871 -0.002956020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006173188 0.003358589 0.005918795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005493138 -0.007217457 -0.003270805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002144000 -0.000373001 -0.003807570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416976 0.003593176 0.001316162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000737985 0.004079824 -0.001436742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009207684 0.004499448 -0.006676947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007722213 0.002289890 -0.002836390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009924733 -0.003793866 0.006024145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001917227 0.001167006 0.000036983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215644 0.000157299 -0.000207971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001140450 -0.001538634 0.004573652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338637 0.002675191 -0.004933046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001700920 0.000717750 -0.002521671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000509478 -0.002657294 0.004401119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001877588 0.001512439 -0.004612956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003677146 0.002701188 0.002711652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004866340 0.002383892 -0.000127526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006892607 0.003401681 0.000843251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004380656 0.003386095 -0.000845252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005247718 -0.001461870 -0.001922176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001068696 0.008894980 0.003637116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008367960 0.003708626 0.000202119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619558 0.001381307 -0.004318562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100122 -0.003194031 0.003585715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001264216 0.002359853 -0.003535609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003513050 -0.001392294 0.002995506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005156192 0.001684194 -0.000914038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001181317 -0.000789424 -0.000103186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001127808 -0.000296868 0.001524010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000740194 -0.001133195 0.000266009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271558 0.001776259 0.000602290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857874 0.000537351 -0.001199035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001730850 0.001496598 -0.000479499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863756 -0.001770360 0.001378829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001376416 -0.000292252 -0.001601326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052479 0.000286538 -0.000700238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001878626 0.001053282 -0.000332318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000698465 0.000227756 0.000016655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000576014 0.000220759 -0.000320406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438416 -0.000146735 -0.000683805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000801308 -0.000603596 0.000134436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000893330 -0.000403036 -0.000565722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000791982 0.000758065 0.000064703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036138 -0.001250509 -0.000452320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001309939 -0.000419624 0.000993948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591523 -0.000208720 0.000092663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276243 0.000952664 -0.000912518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000760392 -0.000043577 0.000820340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629214 0.000928013 0.000470912</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015034516</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003982942</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">-2381.35577935313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578068646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001333339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578068392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</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">-2381.35578070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.373085735686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.356271612250e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.822936997996e+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= 11324620800 LenX= 11322786566 LenY= 11321877404</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">PT303185.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  7 14:00:48 2024</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl Cl F O O O N C C C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.437713 0.365570 -0.183162 0.159911 -0.290560 -0.022752 -0.392658 0.203482 -0.437311 0.628985 -0.554664 -0.507303 -0.533536 -1.041389 0.695918 0.520701 0.861740 0.859736 -0.996331 -0.496203 -0.268702 -0.932040 -0.797244 0.867390 -0.494068 0.773799 -0.808710 0.080633 -0.897702 -0.341908 0.021852 -0.503513 -0.242810 0.010623 0.225807 0.215886 0.226822 0.161838 0.166112 0.168844 0.164523 0.160069 0.168286 0.199284 0.246059 0.175952 0.179295 0.214314 0.183487 0.181246 0.169389 0.181374 0.179143 0.166957 0.166993 0.169596 0.183235</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="132">-101.56053 -101.55515 -24.70515 -19.18912 -19.18073 -19.13093 -14.33433 -10.32283 -10.29041 -10.27278 -10.26006 -10.24481 -10.24310 -10.24291 -10.23462 -10.20868 -10.20392 -10.20381 -10.19815 -10.19553 -10.19322 -10.19309 -10.19163 -10.19119 -10.19098 -10.19014 -10.18979 -10.18946 -10.18174 -10.18109 -10.18055 -10.18050 -10.17519 -10.15916 -10.15638 -9.47516 -9.47019 -7.23956 -7.23441 -7.23013 -7.22972 -7.22530 -7.22464 -1.24268 -1.12819 -1.09578 -1.04310 -0.93407 -0.90612 -0.89713 -0.88885 -0.87867 -0.86476 -0.84270 -0.82059 -0.78028 -0.77857 -0.76563 -0.75828 -0.75677 -0.74820 -0.74056 -0.72451 -0.69148 -0.67552 -0.66015 -0.63386 -0.63318 -0.62877 -0.62046 -0.60701 -0.59352 -0.57260 -0.56580 -0.55625 -0.54954 -0.54508 -0.52386 -0.52127 -0.50974 -0.50735 -0.49775 -0.49219 -0.48839 -0.47920 -0.47840 -0.47611 -0.46642 -0.45813 -0.45575 -0.45241 -0.45141 -0.44075 -0.43882 -0.43568 -0.43117 -0.42750 -0.41687 -0.41540 -0.41038 -0.40779 -0.40523 -0.40068 -0.39512 -0.38991 -0.38702 -0.37999 -0.37987 -0.37639 -0.37299 -0.37021 -0.36795 -0.36430 -0.36285 -0.35783 -0.35352 -0.34716 -0.34309 -0.34157 -0.33699 -0.32441 -0.32039 -0.30526 -0.30281 -0.29428 -0.27604 -0.27400 -0.27234 -0.26468 -0.26267 -0.24225 -0.23508</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="780">-0.05665 -0.04396 -0.03186 -0.02821 -0.02205 -0.01889 -0.01420 -0.00540 -0.00102 0.00566 0.00600 0.00925 0.01127 0.01578 0.01796 0.02398 0.02497 0.02791 0.03134 0.03349 0.03632 0.03728 0.04536 0.04645 0.04901 0.05147 0.05297 0.05696 0.05951 0.05983 0.06623 0.06731 0.07125 0.07392 0.07606 0.07846 0.07949 0.08251 0.08478 0.08657 0.09098 0.09405 0.09665 0.09973 0.10314 0.10582 0.10789 0.10924 0.11113 0.11419 0.11440 0.11625 0.11793 0.12038 0.12375 0.12574 0.12814 0.13117 0.13304 0.13357 0.13422 0.13621 0.14098 0.14170 0.14362 0.14478 0.14607 0.15036 0.15377 0.15484 0.15804 0.16093 0.16386 0.16498 0.16601 0.16892 0.17296 0.17532 0.17650 0.17700 0.18003 0.18131 0.18343 0.18500 0.18723 0.18860 0.19083 0.19331 0.19787 0.19939 0.20052 0.20265 0.20368 0.20611 0.20768 0.20901 0.20995 0.21126 0.21289 0.21483 0.21791 0.21951 0.22132 0.22287 0.22375 0.22519 0.22841 0.23135 0.23267 0.23349 0.23592 0.23744 0.23896 0.24164 0.24203 0.24369 0.24490 0.24852 0.24908 0.25047 0.25228 0.25340 0.25655 0.25897 0.26119 0.26426 0.26547 0.26728 0.26770 0.27063 0.27264 0.27286 0.27458 0.27598 0.27818 0.28065 0.28260 0.28495 0.28896 0.28990 0.29251 0.29441 0.29819 0.29957 0.30036 0.30263 0.30463 0.30849 0.31027 0.31147 0.31381 0.31644 0.31734 0.31901 0.32324 0.32540 0.32706 0.32796 0.33076 0.33343 0.33746 0.34249 0.34406 0.34499 0.34562 0.35188 0.35627 0.35712 0.36127 0.36405 0.36580 0.36708 0.37124 0.37363 0.37539 0.38147 0.38344 0.38486 0.38957 0.39102 0.39472 0.39916 0.40055 0.40546 0.40610 0.40971 0.41239 0.41835 0.42268 0.42694 0.43302 0.43806 0.43987 0.44784 0.44959 0.45445 0.45813 0.46270 0.47149 0.47400 0.48108 0.48662 0.49471 0.50314 0.50336 0.50768 0.51430 0.51898 0.52457 0.52879 0.53189 0.53505 0.53903 0.54377 0.54600 0.55459 0.55806 0.56195 0.56473 0.56843 0.57022 0.57618 0.57826 0.58079 0.58492 0.58798 0.59004 0.59493 0.59909 0.60263 0.60739 0.61018 0.61318 0.61750 0.61994 0.62629 0.63045 0.63337 0.63685 0.64032 0.64421 0.64502 0.64811 0.65380 0.65644 0.66030 0.66327 0.66482 0.66890 0.67344 0.67581 0.67983 0.68514 0.68775 0.68949 0.69122 0.69429 0.69870 0.70136 0.70311 0.70552 0.70845 0.70965 0.71139 0.71856 0.71999 0.72198 0.72666 0.72708 0.72912 0.73302 0.73794 0.74355 0.74644 0.75280 0.75500 0.75855 0.76164 0.76298 0.76959 0.77067 0.77577 0.77639 0.78140 0.78737 0.78970 0.79188 0.79612 0.79667 0.79976 0.80337 0.81254 0.81733 0.82682 0.83076 0.83514 0.83861 0.83956 0.84358 0.84509 0.85200 0.85407 0.86213 0.86436 0.86627 0.86960 0.87136 0.87527 0.88265 0.88558 0.89057 0.89189 0.89857 0.90347 0.91119 0.91299 0.91775 0.92179 0.92652 0.93121 0.93617 0.93835 0.94225 0.94477 0.95560 0.95808 0.96588 0.96668 0.96798 0.97302 0.98073 0.98237 0.98501 0.98680 0.99819 1.00240 1.00429 1.01409 1.01889 1.02777 1.03165 1.03209 1.03704 1.03867 1.04029 1.05619 1.05839 1.06494 1.06570 1.07007 1.07536 1.08458 1.08745 1.08859 1.09069 1.09810 1.10964 1.11091 1.11695 1.12798 1.13250 1.13383 1.15029 1.15121 1.15974 1.16323 1.16486 1.16761 1.17362 1.18297 1.18325 1.19941 1.21724 1.22553 1.23189 1.24171 1.25196 1.26252 1.26700 1.27718 1.28774 1.29375 1.30213 1.30666 1.32295 1.32511 1.32701 1.33330 1.34083 1.34582 1.35234 1.36098 1.37032 1.38756 1.39758 1.41214 1.42175 1.42942 1.43245 1.43960 1.44110 1.44866 1.45765 1.47009 1.47322 1.48002 1.48618 1.49279 1.49543 1.50129 1.50789 1.51415 1.51653 1.51824 1.52485 1.52893 1.53323 1.54044 1.54708 1.55297 1.55862 1.56474 1.57190 1.57827 1.57935 1.58164 1.58618 1.59021 1.59277 1.60147 1.60619 1.61053 1.61187 1.62441 1.62634 1.63121 1.63643 1.64793 1.65329 1.65492 1.66258 1.67137 1.67685 1.68071 1.68405 1.68968 1.69471 1.69975 1.70144 1.70873 1.71557 1.71928 1.72004 1.72867 1.73301 1.73771 1.73923 1.74478 1.75061 1.76071 1.77154 1.77919 1.78194 1.79135 1.79418 1.79879 1.80754 1.81722 1.82332 1.82763 1.83125 1.83823 1.84556 1.85400 1.86205 1.86650 1.88279 1.88694 1.88979 1.90127 1.90678 1.91725 1.91800 1.92242 1.92429 1.92836 1.93354 1.94189 1.94383 1.94819 1.95682 1.95736 1.96184 1.96695 1.97714 1.98295 1.99155 1.99552 2.00049 2.00471 2.01464 2.02161 2.02686 2.03229 2.03862 2.04409 2.04620 2.05051 2.06178 2.06531 2.06779 2.07496 2.07800 2.08284 2.08420 2.09387 2.10116 2.10521 2.10636 2.10855 2.12537 2.13285 2.13822 2.15700 2.16669 2.17890 2.18527 2.19531 2.19943 2.20397 2.22312 2.24184 2.24702 2.26451 2.27381 2.28207 2.28909 2.31146 2.31787 2.31945 2.33661 2.34266 2.34868 2.35069 2.36791 2.39006 2.39601 2.41225 2.41508 2.42437 2.43621 2.43826 2.44631 2.45183 2.46064 2.47161 2.47612 2.48925 2.49867 2.50043 2.50943 2.52932 2.53760 2.55327 2.55823 2.56782 2.57330 2.57893 2.58911 2.59866 2.60065 2.61041 2.62768 2.63632 2.63751 2.63966 2.64719 2.65333 2.65988 2.66962 2.67481 2.68965 2.70132 2.70543 2.71799 2.72593 2.72912 2.73655 2.73916 2.74912 2.75138 2.75795 2.75957 2.76615 2.77163 2.77518 2.77776 2.78896 2.79108 2.79405 2.79671 2.80296 2.81180 2.81738 2.81968 2.82566 2.82741 2.83129 2.84229 2.84785 2.85476 2.85857 2.86613 2.87387 2.87495 2.88380 2.89628 2.90260 2.91652 2.92273 2.92621 2.93437 2.93487 2.94912 2.95137 2.95342 2.95568 2.96081 2.96793 2.97191 2.98644 2.99710 3.00176 3.01522 3.02345 3.03761 3.05809 3.06490 3.08329 3.09142 3.09852 3.10293 3.11008 3.11471 3.11673 3.13592 3.14011 3.14795 3.15916 3.17691 3.18103 3.18233 3.18653 3.19778 3.21253 3.22600 3.23621 3.24415 3.26998 3.30310 3.30417 3.33015 3.35078 3.35607 3.36814 3.39354 3.39935 3.40401 3.44261 3.45626 3.46421 3.50931 3.52601 3.53285 3.55437 3.57672 3.58604 3.60942 3.61714 3.63522 3.64994 3.65237 3.66363 3.68420 3.70904 3.71772 3.75974 3.76584 3.77675 3.79973 3.83018 3.84568 3.85040 3.85950 3.88073 3.89304 3.93916 3.96776 3.99016 3.99738 4.01549 4.01856 4.05420 4.06027 4.10068 4.11146 4.13851 4.14495 4.14974 4.15335 4.16194 4.18676 4.20113 4.21954 4.25253 4.30690 4.34899 4.39675 4.54828 4.59737 4.65450 4.83362 4.84450 4.85673 4.86549 5.11482 5.12241 5.14293 5.28727 5.40324 5.44092 5.65449 5.86821 5.88458 6.33059 6.46190 6.74593 9.78607 9.91582 23.55762 23.56421 23.63012 23.73255 23.77865 23.82547 23.85479 23.87878 23.91072 23.93044 23.94128 23.96060 23.96976 23.97858 23.98174 23.99719 24.02461 24.02942 24.04804 24.08144 24.08865 24.09431 24.09800 24.16669 24.17138 24.19778 24.22595 24.33437 25.89010 26.13488 26.25408 26.49226 26.69133 26.85981 35.87029 49.92879 49.98140 50.01974 66.79955 215.78008 215.93359</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl Cl F O O O N C C C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.301228 0.350183 -0.194105 0.149208 -0.292098 -0.017878 -0.378460 0.192774 -0.354503 0.538491 -0.561665 -0.511907 -0.440042 -0.963772 0.556961 0.435447 0.932004 1.056321 -0.929350 -0.410864 -0.316841 -0.861794 -1.006631 1.036892 -0.461561 0.773848 -0.871632 0.121423 -1.128901 -0.400316 -0.023493 -0.202858 -0.189367 -0.200257 0.171126 0.218604 0.220850 0.163959 0.168175 0.169582 0.165312 0.158047 0.167870 0.204004 0.247308 0.181785 0.180293 0.238899 0.186999 0.186606 0.172858 0.183939 0.178644 0.170685 0.173583 0.167182 0.197203</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">6.85735861e-01 1.59801317e+00 -2.74691336e+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">1.7430 4.0617 -6.9820</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2634</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-209.1749 -232.4285 -225.3749</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5055 11.8763 -25.9322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1512 -10.1024 -3.0488 3.5055 11.8763 -25.9322</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-301.9064 102.6504 -82.1499 83.1598 39.7161 -40.4740 82.0679 -23.2909 -9.5542 14.5697</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14425.9850 -9262.6921 -2143.2873 163.1817 216.3254 -27.4453 -367.9381 238.5110 -80.4823 -4307.0128 -2797.6299 -1807.4489 -136.6444 33.4163 44.4835</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="780">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="780">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;7;4;5;6;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6902,.9083,1.631;6.8355,-1.8697,-.1973;-4.601,-4.1875,-1.1959;-2.5471,1.5129,-.1933;-2.5504,3.5137,.858;-2.1308,-3.5721,-.3943;-2.868,.973,3.1778;-.1867,4.31,-1.0976;.41,3.4533,-.0262;-.8534,2.9711,-.7813;.4937,4.3687,-2.4532;-.8489,5.6135,-.6955;1.6513,2.6611,-.1732;-2.0543,2.7682,.0366;1.909,1.528,.4882;-3.6095,1.025,.6569;3.1192,.6975,.3436;-3.9134,-.3819,.1905;3.7145,.063,1.442;3.6909,.5271,-.9257;-3.1804,1.0229,2.068;4.8588,-.7118,1.2863;4.8341,-.2468,-1.0964;-2.868,-1.3089,.1604;-5.1916,-.7332,-.2312;5.4033,-.86,.0148;-3.0905,-2.5913,-.3213;-5.4285,-2.0299,-.6921;-4.383,-2.9297,-.7345;-.7815,-3.1918,-.3371;-.2333,-2.3909,-1.3356;-.0119,-3.6868,.7071;1.1226,-2.0758,-1.2749;1.3483,-3.3745,.7488;1.9159,-2.569,-.2372;.1859,3.7668,.9896;-.6775,2.1791,-1.4971;.9175,3.4063,-2.7479;1.3018,5.1063,-2.434;-.2248,4.6726,-3.2196;-.1068,6.4173,-.7238;-1.2715,5.5711,.3072;-1.6486,5.8686,-1.3971;2.4148,3.0162,-.8584;-4.4859,1.6703,.5717;3.2855,.1706,2.4302;3.2264,.9801,-1.7926;-1.8783,-1.0252,.4946;5.3126,-1.1978,2.1402;5.2598,-.3861,-2.0817;-5.9965,-.0089,-.209;-6.4088,-2.3422,-1.0299;-.8634,-2.0171,-2.1337;-.4756,-4.3028,1.468;1.5607,-1.4441,-2.0388;1.9593,-3.7558,1.5589;2.9686,-2.3206,-.1961;</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 Flumethrin CONF18 water</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="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 35 19 16 16 16 14 12 12 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">3 3 1 0 0 0 2 0 0 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 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="60">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 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 28 30 30 31 31 32 32 33 33 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">15 26 29 14 16 14 27 30 21 9 10 11 12 10 13 36 14 37 38 39 40 41 42 43 15 44 17 18 21 45 19 20 24 25 22 46 23 47 26 49 26 50 27 48 28 51 29 29 52 31 32 33 53 34 54 35 55 35 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.782 1.7652 1.3573 1.368 1.4456 1.2152 1.3742 1.403 1.1541 1.496 1.5288 1.5179 1.5164 1.5488 1.4799 1.0865 1.467 1.0819 1.0921 1.0943 1.0936 1.0943 1.089 1.094 1.3371 1.0856 1.4749 1.5131 1.4748 1.0916 1.4013 1.4024 1.3975 1.391 1.3906 1.0827 1.391 1.0829 1.3911 1.0823 1.391 1.0824 1.3878 1.0825 1.3965 1.083 1.3986 1.38 1.0829 1.3925 1.3884 1.3934 1.0834 1.3963 1.0833 1.3962 1.0837 1.394 1.0839 1.0824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="98">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 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">14 27 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 38 38 39 8 8 8 41 41 42 9 9 15 4 4 5 1 1 13 4 4 4 18 18 21 15 15 19 16 16 24 17 17 22 17 17 23 19 19 26 20 20 26 18 18 27 18 18 28 2 2 22 6 6 24 25 25 29 3 3 27 6 6 31 30 30 33 30 30 34 31 31 35 32 32 35 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">16 30 11 12 11 12 12 13 36 13 36 36 14 37 14 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 44 5 10 10 13 17 17 18 21 45 21 45 45 19 20 20 24 25 25 22 46 46 23 47 47 26 49 49 26 50 50 27 48 48 28 51 51 22 23 23 24 29 29 29 52 52 27 28 28 31 32 32 33 53 53 34 54 54 35 55 55 35 56 56 34 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">118.398 118.4237 118.8796 118.4605 114.4647 120.5006 113.5371 124.7467 114.9664 117.9733 112.1715 114.863 126.4039 115.6733 116.0406 114.6955 113.6233 112.3888 109.9653 110.0063 108.1876 108.1003 108.0702 109.1697 112.3438 110.4606 108.3943 107.9362 108.4174 124.4835 118.5225 116.9933 121.9712 109.1542 128.7681 118.6928 115.3599 125.9316 106.2664 110.4501 110.161 110.613 111.3659 108.0027 121.7813 119.4481 118.7695 118.2406 120.8498 120.8874 120.9317 120.1399 118.9284 120.9078 119.9264 119.1463 118.9351 120.4531 120.6098 118.9176 120.436 120.6329 120.0344 120.2274 119.7284 119.3675 120.5184 120.1131 119.2344 119.2242 121.5347 124.4765 117.1961 118.3101 119.1482 121.6237 119.2224 118.2345 119.5348 122.2301 120.3508 117.8449 121.7455 118.812 119.8498 121.3349 118.8611 119.5889 121.55 120.3584 119.632 120.0096 120.3168 119.5235 120.1574 119.9016 119.9855 120.1117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.1264</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.5363</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">16 16 14 14 14 30 30 27 27 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 36 36 8 8 10 10 36 36 8 8 9 9 37 37 9 9 44 44 1 1 13 13 4 4 21 21 45 45 15 15 20 20 15 15 19 19 16 16 25 25 16 16 24 24 17 17 46 46 17 17 47 47 19 19 49 49 20 20 50 50 18 18 48 48 18 18 51 51 6 6 24 24 25 25 52 52 6 6 32 32 6 6 31 31 30 30 53 53 30 30 54 54 31 31 55 55 32 32 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">14 14 16 16 16 27 27 30 30 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">5 10 18 21 45 24 29 31 32 13 36 13 36 14 37 14 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 37 14 37 15 44 15 44 15 44 4 5 4 5 4 5 1 17 1 17 19 20 19 20 24 25 24 25 24 25 22 46 22 46 23 47 23 47 27 48 27 48 28 51 28 51 26 49 26 49 26 50 26 50 2 23 2 23 2 22 2 22 6 29 6 29 29 52 29 52 3 28 3 28 3 27 3 27 33 53 33 53 34 54 34 54 35 55 35 55 35 56 35 56 34 57 34 57 33 57 33 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-5.8081 170.7466 -178.5337 -58.5201 60.7081 -18.3311 163.2127 -63.551 119.1907 1.2853 153.8328 -143.5736 8.9739 -148.4611 6.6147 -7.4557 147.6201 36.5824 -84.0024 157.0848 -33.1732 -153.758 87.3291 -176.9185 62.4967 -56.4161 90.8355 -29.4355 -150.6294 162.8474 42.5765 -78.6175 -55.8148 -176.0858 62.7203 125.61 -10.0811 -11.3199 -147.011 -151.248 29.0724 -79.6336 100.6868 56.1796 -123.5001 164.105 -19.644 -127.5604 48.6906 8.5964 -175.1526 0.0027 178.4897 179.6868 -1.8262 -39.2095 140.4107 142.2593 -38.1204 56.1452 -122.157 -63.7627 117.9351 176.1237 -2.1785 -179.7402 0.288 0.6371 -179.3348 179.8343 -1.783 -0.534 177.8488 -176.9205 1.9348 1.3811 -179.7637 178.1506 -1.4987 -0.1065 -179.7558 -0.5463 179.9524 179.4258 -0.0755 0.3435 179.0169 -178.0517 0.6217 -178.7038 0.3505 0.7967 179.851 178.8042 -0.2502 0.1334 -178.9209 179.8798 -1.68 1.0188 179.4591 -0.8133 -179.9411 178.8374 -0.2904 -0.9561 179.3199 -179.5105 0.7655 -179.2333 0.4873 -0.0842 179.6363 -177.4989 3.1554 -0.3497 -179.6955 176.9397 -3.0869 -0.2781 179.6954 0.6823 -179.2999 -179.9821 0.0358 0.5795 -179.9636 -179.3935 0.0635 -0.3884 179.9912 179.5937 -0.0267 -0.2526 179.3673 -179.7061 -0.0862</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="165">0.00124 0.00155 0.00205 0.00245 0.00434 0.00560 0.00870 0.01440 0.01463 0.01650 0.01697 0.01725 0.01750 0.01760 0.01791 0.01824 0.01845 0.01853 0.01934 0.01979 0.02046 0.02110 0.02218 0.02246 0.02279 0.02300 0.02432 0.02475 0.02522 0.02568 0.02582 0.02689 0.02745 0.02792 0.02843 0.02896 0.02907 0.02971 0.02978 0.03048 0.03191 0.03364 0.03514 0.03908 0.04369 0.04409 0.04523 0.04612 0.04882 0.05870 0.06023 0.06673 0.07121 0.07929 0.08211 0.09171 0.10457 0.10584 0.10737 0.10765 0.10968 0.11209 0.11267 0.11512 0.11636 0.11808 0.11887 0.11976 0.12118 0.12137 0.12257 0.12301 0.12445 0.12557 0.13010 0.13356 0.14362 0.14679 0.14960 0.15251 0.15489 0.15994 0.16910 0.17272 0.17579 0.17772 0.18038 0.18338 0.18725 0.18890 0.19044 0.19334 0.19442 0.19889 0.20094 0.20678 0.21143 0.21254 0.22048 0.22283 0.22354 0.23700 0.25098 0.25171 0.26206 0.27104 0.28256 0.28332 0.28893 0.29915 0.30239 0.30390 0.30968 0.31808 0.32385 0.32988 0.33093 0.33438 0.33575 0.33719 0.34045 0.34236 0.34558 0.34884 0.34995 0.35404 0.35475 0.35526 0.35597 0.35801 0.35889 0.35929 0.35983 0.35994 0.36117 0.36157 0.36262 0.36276 0.36348 0.36626 0.36914 0.37449 0.37736 0.40008 0.40485 0.41463 0.43067 0.43263 0.43469 0.44105 0.46055 0.46270 0.46387 0.46465 0.46603 0.47461 0.50222 0.50537 0.51316 0.55937 0.58556 0.63154 0.79666 1.20825 4.25249</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 82.44 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">0.00070657 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="297">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 R57 R58 R59 R60 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 A96 A97 A98 A99 A100 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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="297">3.36748 3.33566 2.56496 2.58512 2.73170 2.29631 2.59683 2.65125 2.18085 2.82705 2.88910 2.86838 2.86550 2.92690 2.79653 2.05311 2.77232 2.04453 2.06373 2.06799 2.06664 2.06792 2.05790 2.06741 2.52681 2.05157 2.78717 2.85933 2.78705 2.06285 2.64798 2.65023 2.64082 2.62868 2.62790 2.04600 2.62855 2.04633 2.62875 2.04531 2.62853 2.04544 2.62260 2.04557 2.63891 2.04661 2.64294 2.60787 2.04634 2.63137 2.62371 2.63310 2.04737 2.63862 2.04708 2.63834 2.04798 2.63419 2.04834 2.04547 2.06644 2.06688 2.07484 2.06753 1.99779 2.10313 1.98160 2.17724 2.00654 2.05902 1.95776 2.00474 2.20616 2.01888 2.02529 2.00181 1.98310 1.96155 1.91926 1.91997 1.88823 1.88671 1.88618 1.90537 1.96077 1.92790 1.89184 1.88384 1.89224 2.17265 2.06861 2.04192 2.12880 1.90510 2.24743 2.07158 2.01341 2.19792 1.85470 1.92772 1.92267 1.93056 1.94370 1.88500 2.12548 2.08476 2.07292 2.06369 2.10923 2.10988 2.11066 2.09684 2.07569 2.11024 2.09311 2.07950 2.07581 2.10230 2.10504 2.07550 2.10201 2.10544 2.09500 2.09836 2.08965 2.08336 2.10344 2.09637 2.08103 2.08085 2.12118 2.17252 2.04546 2.06490 2.07953 2.12273 2.08082 2.06358 2.08628 2.13332 2.10052 2.05678 2.12486 2.07366 2.09177 2.11769 2.07452 2.08722 2.12145 2.10065 2.08797 2.09456 2.09992 2.08608 2.09714 2.09268 2.09414 2.09635 3.16125 3.09859 -0.10137 2.98009 -3.11600 -1.02137 1.05956 -0.31994 2.84860 -1.10917 2.08027 0.02243 2.68489 -2.50583 0.15662 -2.59114 0.11545 -0.13013 2.57646 0.63848 -1.46612 2.74165 -0.57898 -2.68358 1.52418 -3.08781 1.09077 -0.98465 1.58538 -0.51375 -2.62898 2.84222 0.74310 -1.37213 -0.97415 -3.07328 1.09468 2.19231 -0.17595 -0.19757 -2.56583 -2.63978 0.50741 -1.38987 1.75732 0.98052 -2.15548 2.86417 -0.34285 -2.22635 0.84981 0.15003 -3.05699 0.00005 3.11523 3.13613 -0.03187 -0.68433 2.45063 2.48289 -0.66533 0.97992 -2.13204 -1.11287 2.05836 3.07394 -0.03802 -3.13706 0.00503 0.01112 -3.12998 3.13870 -0.03112 -0.00932 3.10405 -3.08784 0.03377 0.02410 -3.13747 3.10932 -0.02616 -0.00186 -3.13733 -0.00953 3.14076 3.13157 -0.00132 0.00599 3.12443 -3.10759 0.01085 -3.11897 0.00612 0.01391 3.13899 3.12072 -0.00437 0.00233 -3.12276 3.13949 -0.02932 0.01778 3.13215 -0.01420 -3.14057 3.12130 -0.00507 -0.01669 3.12972 -3.13305 0.01336 -3.12821 0.00850 -0.00147 3.13524 -3.09794 0.05507 -0.00610 -3.13628 3.08818 -0.05388 -0.00485 3.13628 0.01191 -3.12937 -3.14128 0.00062 0.01011 -3.14096 -3.13101 0.00111 -0.00678 3.14144 3.13450 -0.00047 -0.00441 3.13055 -3.13646 -0.00150</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="297">3.36748 3.33572 2.56498 2.58509 2.73176 2.29631 2.59684 2.65124 2.18085 2.82702 2.88917 2.86836 2.86550 2.92683 2.79655 2.05312 2.77231 2.04453 2.06373 2.06799 2.06664 2.06792 2.05791 2.06741 2.52681 2.05157 2.78717 2.85931 2.78702 2.06285 2.64798 2.65021 2.64082 2.62868 2.62788 2.04600 2.62856 2.04633 2.62875 2.04531 2.62851 2.04544 2.62259 2.04557 2.63890 2.04661 2.64293 2.60788 2.04633 2.63138 2.62371 2.63310 2.04737 2.63861 2.04708 2.63834 2.04797 2.63419 2.04834 2.04546 2.06653 2.06694 2.07489 2.06752 1.99776 2.10309 1.98162 2.17721 2.00656 2.05896 1.95780 2.00475 2.20617 2.01881 2.02544 2.00180 1.98310 1.96155 1.91927 1.91998 1.88822 1.88671 1.88618 1.90537 1.96077 1.92790 1.89183 1.88384 1.89224 2.17264 2.06861 2.04192 2.12883 1.90506 2.24744 2.07159 2.01338 2.19794 1.85456 1.92774 1.92266 1.93062 1.94375 1.88503 2.12548 2.08475 2.07294 2.06365 2.10926 2.10989 2.11065 2.09682 2.07572 2.11023 2.09311 2.07951 2.07579 2.10233 2.10504 2.07548 2.10201 2.10546 2.09501 2.09836 2.08964 2.08334 2.10344 2.09638 2.08101 2.08084 2.12122 2.17252 2.04548 2.06488 2.07953 2.12274 2.08082 2.06358 2.08626 2.13333 2.10060 2.05671 2.12484 2.07366 2.09180 2.11766 2.07453 2.08721 2.12144 2.10066 2.08796 2.09456 2.09993 2.08607 2.09714 2.09266 2.09416 2.09634 3.16126 3.09853 -0.10139 2.98008 -3.11586 -1.02123 1.05973 -0.32051 2.84808 -1.10824 2.08126 0.02246 2.68490 -2.50594 0.15650 -2.59088 0.11549 -0.12993 2.57645 0.63798 -1.46662 2.74114 -0.57945 -2.68405 1.52371 -3.08820 1.09039 -0.98504 1.58527 -0.51385 -2.62908 2.84205 0.74293 -1.37231 -0.97439 -3.07352 1.09443 2.19237 -0.17603 -0.19749 -2.56590 -2.63919 0.50796 -1.38927 1.75788 0.98112 -2.15492 2.86341 -0.34360 -2.22703 0.84914 0.14949 -3.05752 -0.00013 3.11514 3.13599 -0.03193 -0.68430 2.45062 2.48284 -0.66542 0.98021 -2.13156 -1.11254 2.05886 3.07416 -0.03762 -3.13708 0.00504 0.01114 -3.12993 3.13871 -0.03110 -0.00935 3.10403 -3.08761 0.03394 0.02416 -3.13748 3.10911 -0.02635 -0.00187 -3.13733 -0.00953 3.14076 3.13154 -0.00136 0.00601 3.12445 -3.10758 0.01085 -3.11898 0.00610 0.01390 3.13899 3.12072 -0.00436 0.00234 -3.12275 3.13950 -0.02937 0.01786 3.13217 -0.01422 -3.14057 3.12126 -0.00509 -0.01673 3.12968 -3.13303 0.01337 -3.12819 0.00853 -0.00146 3.13526 -3.09798 0.05506 -0.00620 -3.13634 3.08820 -0.05387 -0.00478 3.13634 0.01195 -3.12931 -3.14127 0.00066 0.01011 -3.14097 -3.13099 0.00111 -0.00674 3.14156 3.13451 -0.00038 -0.00447 3.13041 -3.13651 -0.00163</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">0.000027 0.000005 0.003293 0.000707</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">-1.683441e-08</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">953</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">918</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">918</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1470</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">953</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3985.3923489714</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">-0.0741597688</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C28H22Cl2FNO3</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">0.1249091 0.0779993 0.0546760</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= 918 RedAO= T EigKep= 1.06D-06 NBF= 918</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 912 1.00D-06 EigRej= 9.91D-07 NBFU= 912</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= 925 925 925 925 925 MxSgAt= 57 MxSgA2= 57.</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">-2381.35578070392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</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">-2381.35578070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.373085735635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.356271612215e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.822936997699e+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= 11324620800 LenX= 11322786566 LenY= 11321877404</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</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">17687 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= 11324620800 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= 720000000 NMat= 171 IRICut= 427 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 1.03D-13 1.00D-09 XBig12= 4.67D+02 8.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 1.03D-13 1.00D-09 XBig12= 7.65D+01 1.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 1.03D-13 1.00D-09 XBig12= 1.95D+00 7.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 1.03D-13 1.00D-09 XBig12= 1.02D-02 6.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 4 Test12= 1.03D-13 1.00D-09 XBig12= 2.98D-05 3.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">161 vectors produced by pass 5 Test12= 1.03D-13 1.00D-09 XBig12= 5.91D-08 1.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 6 Test12= 1.03D-13 1.00D-09 XBig12= 1.03D-10 5.60D-07.</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= 1.48D-13 1.88D-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= 1.00D-16 1.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1091 with 174 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 535.35 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">617.128 -65.508 517.561 4.156 -29.067 471.373</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">626.061 -59.349 542.286 8.869 -30.555 521.475</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">PT166392.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  7 19:52:46 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-101.56053 -101.55515 -24.70515 -19.18912 -19.18073 -19.13093 -14.33433 -10.32283 -10.29041 -10.27278 -10.26006 -10.24481 -10.24310 -10.24291 -10.23462 -10.20868 -10.20392 -10.20381 -10.19815 -10.19553 -10.19322 -10.19309 -10.19163 -10.19119 -10.19098 -10.19014 -10.18979 -10.18946 -10.18174 -10.18109 -10.18055 -10.18050 -10.17519 -10.15916 -10.15638 -9.47516 -9.47019 -7.23956 -7.23441 -7.23013 -7.22972 -7.22530 -7.22464 -1.24268 -1.12819 -1.09578 -1.04310 -0.93407 -0.90612 -0.89713 -0.88885 -0.87867 -0.86476 -0.84270 -0.82059 -0.78028 -0.77857 -0.76563 -0.75828 -0.75677 -0.74820 -0.74056 -0.72451 -0.69148 -0.67552 -0.66015 -0.63386 -0.63318 -0.62877 -0.62046 -0.60701 -0.59352 -0.57260 -0.56580 -0.55625 -0.54954 -0.54508 -0.52386 -0.52127 -0.50974 -0.50735 -0.49775 -0.49219 -0.48839 -0.47920 -0.47840 -0.47611 -0.46642 -0.45813 -0.45575 -0.45241 -0.45141 -0.44075 -0.43882 -0.43568 -0.43117 -0.42750 -0.41687 -0.41540 -0.41038 -0.40779 -0.40523 -0.40068 -0.39512 -0.38991 -0.38702 -0.37999 -0.37987 -0.37639 -0.37299 -0.37021 -0.36795 -0.36430 -0.36285 -0.35783 -0.35352 -0.34716 -0.34309 -0.34157 -0.33699 -0.32441 -0.32039 -0.30526 -0.30281 -0.29428 -0.27604 -0.27400 -0.27234 -0.26468 -0.26267 -0.24225 -0.23508</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="780">-0.05665 -0.04396 -0.03186 -0.02821 -0.02205 -0.01889 -0.01420 -0.00540 -0.00102 0.00566 0.00600 0.00925 0.01127 0.01578 0.01796 0.02398 0.02497 0.02791 0.03134 0.03349 0.03632 0.03728 0.04536 0.04645 0.04901 0.05147 0.05297 0.05696 0.05951 0.05983 0.06623 0.06731 0.07125 0.07392 0.07606 0.07846 0.07949 0.08251 0.08478 0.08657 0.09098 0.09405 0.09665 0.09973 0.10314 0.10582 0.10789 0.10924 0.11113 0.11419 0.11440 0.11625 0.11793 0.12038 0.12375 0.12574 0.12814 0.13117 0.13304 0.13357 0.13422 0.13621 0.14098 0.14170 0.14362 0.14478 0.14607 0.15036 0.15377 0.15484 0.15804 0.16093 0.16386 0.16498 0.16601 0.16892 0.17296 0.17532 0.17650 0.17700 0.18003 0.18131 0.18343 0.18500 0.18723 0.18860 0.19083 0.19331 0.19787 0.19939 0.20052 0.20265 0.20368 0.20611 0.20768 0.20901 0.20995 0.21126 0.21289 0.21483 0.21791 0.21951 0.22132 0.22287 0.22375 0.22519 0.22841 0.23135 0.23267 0.23349 0.23592 0.23744 0.23896 0.24164 0.24203 0.24369 0.24490 0.24852 0.24908 0.25047 0.25228 0.25340 0.25655 0.25897 0.26119 0.26426 0.26547 0.26728 0.26770 0.27063 0.27264 0.27286 0.27458 0.27598 0.27818 0.28065 0.28260 0.28495 0.28896 0.28990 0.29251 0.29441 0.29819 0.29957 0.30036 0.30263 0.30463 0.30849 0.31027 0.31147 0.31381 0.31644 0.31734 0.31901 0.32324 0.32540 0.32706 0.32796 0.33076 0.33343 0.33746 0.34249 0.34406 0.34499 0.34562 0.35188 0.35627 0.35712 0.36127 0.36405 0.36580 0.36708 0.37124 0.37363 0.37539 0.38147 0.38344 0.38486 0.38957 0.39102 0.39472 0.39916 0.40055 0.40546 0.40610 0.40971 0.41239 0.41835 0.42268 0.42694 0.43302 0.43806 0.43987 0.44784 0.44959 0.45445 0.45813 0.46270 0.47149 0.47400 0.48108 0.48662 0.49471 0.50314 0.50336 0.50768 0.51430 0.51898 0.52457 0.52879 0.53189 0.53505 0.53903 0.54377 0.54600 0.55459 0.55806 0.56195 0.56473 0.56843 0.57022 0.57618 0.57826 0.58079 0.58492 0.58798 0.59004 0.59493 0.59909 0.60263 0.60739 0.61018 0.61318 0.61750 0.61994 0.62629 0.63045 0.63337 0.63685 0.64032 0.64421 0.64502 0.64811 0.65380 0.65644 0.66030 0.66327 0.66482 0.66890 0.67344 0.67581 0.67983 0.68514 0.68775 0.68949 0.69122 0.69429 0.69870 0.70136 0.70311 0.70552 0.70845 0.70965 0.71139 0.71856 0.71999 0.72198 0.72666 0.72708 0.72912 0.73302 0.73794 0.74355 0.74644 0.75280 0.75500 0.75855 0.76164 0.76298 0.76959 0.77067 0.77577 0.77639 0.78140 0.78737 0.78970 0.79188 0.79612 0.79667 0.79976 0.80337 0.81254 0.81733 0.82682 0.83076 0.83514 0.83861 0.83956 0.84358 0.84509 0.85200 0.85407 0.86213 0.86436 0.86627 0.86960 0.87136 0.87527 0.88265 0.88558 0.89057 0.89189 0.89857 0.90347 0.91119 0.91299 0.91775 0.92179 0.92652 0.93121 0.93617 0.93835 0.94225 0.94477 0.95560 0.95808 0.96588 0.96668 0.96798 0.97302 0.98073 0.98237 0.98501 0.98680 0.99819 1.00240 1.00429 1.01409 1.01889 1.02777 1.03165 1.03209 1.03704 1.03867 1.04029 1.05619 1.05839 1.06494 1.06570 1.07007 1.07536 1.08458 1.08745 1.08859 1.09069 1.09810 1.10964 1.11091 1.11695 1.12798 1.13250 1.13383 1.15029 1.15121 1.15974 1.16323 1.16486 1.16761 1.17362 1.18297 1.18325 1.19941 1.21724 1.22553 1.23189 1.24171 1.25196 1.26252 1.26700 1.27718 1.28774 1.29375 1.30213 1.30666 1.32295 1.32511 1.32701 1.33330 1.34083 1.34582 1.35234 1.36098 1.37032 1.38756 1.39758 1.41214 1.42175 1.42942 1.43245 1.43960 1.44110 1.44866 1.45765 1.47009 1.47322 1.48002 1.48618 1.49279 1.49543 1.50129 1.50789 1.51415 1.51653 1.51824 1.52485 1.52893 1.53323 1.54044 1.54708 1.55297 1.55862 1.56474 1.57190 1.57827 1.57935 1.58164 1.58618 1.59021 1.59277 1.60147 1.60619 1.61053 1.61187 1.62441 1.62634 1.63121 1.63643 1.64793 1.65329 1.65492 1.66258 1.67137 1.67685 1.68071 1.68405 1.68968 1.69471 1.69975 1.70144 1.70873 1.71557 1.71928 1.72004 1.72867 1.73301 1.73771 1.73923 1.74478 1.75061 1.76071 1.77154 1.77919 1.78194 1.79135 1.79418 1.79879 1.80754 1.81722 1.82332 1.82763 1.83125 1.83823 1.84556 1.85400 1.86205 1.86650 1.88279 1.88694 1.88979 1.90127 1.90678 1.91725 1.91800 1.92242 1.92429 1.92836 1.93354 1.94189 1.94383 1.94819 1.95682 1.95736 1.96184 1.96695 1.97714 1.98295 1.99155 1.99552 2.00049 2.00471 2.01464 2.02161 2.02686 2.03229 2.03862 2.04409 2.04620 2.05051 2.06178 2.06531 2.06779 2.07496 2.07800 2.08284 2.08420 2.09387 2.10116 2.10521 2.10636 2.10855 2.12537 2.13285 2.13822 2.15700 2.16669 2.17890 2.18527 2.19531 2.19943 2.20397 2.22312 2.24184 2.24702 2.26451 2.27381 2.28207 2.28909 2.31146 2.31787 2.31945 2.33661 2.34266 2.34868 2.35069 2.36791 2.39006 2.39601 2.41225 2.41508 2.42437 2.43621 2.43826 2.44631 2.45183 2.46064 2.47161 2.47612 2.48925 2.49867 2.50043 2.50943 2.52932 2.53760 2.55327 2.55823 2.56782 2.57330 2.57893 2.58911 2.59866 2.60065 2.61041 2.62768 2.63632 2.63751 2.63966 2.64719 2.65333 2.65988 2.66962 2.67481 2.68965 2.70132 2.70543 2.71799 2.72593 2.72912 2.73655 2.73916 2.74912 2.75138 2.75795 2.75957 2.76615 2.77163 2.77518 2.77776 2.78896 2.79108 2.79405 2.79671 2.80296 2.81180 2.81738 2.81968 2.82566 2.82741 2.83129 2.84229 2.84785 2.85476 2.85857 2.86613 2.87387 2.87495 2.88380 2.89628 2.90260 2.91652 2.92273 2.92621 2.93437 2.93487 2.94912 2.95137 2.95342 2.95568 2.96081 2.96793 2.97191 2.98644 2.99710 3.00176 3.01522 3.02345 3.03761 3.05809 3.06490 3.08329 3.09142 3.09852 3.10293 3.11008 3.11471 3.11673 3.13592 3.14011 3.14795 3.15916 3.17691 3.18103 3.18233 3.18653 3.19778 3.21253 3.22600 3.23621 3.24415 3.26998 3.30310 3.30417 3.33015 3.35078 3.35607 3.36814 3.39354 3.39935 3.40401 3.44261 3.45626 3.46421 3.50931 3.52601 3.53285 3.55437 3.57672 3.58604 3.60942 3.61714 3.63522 3.64994 3.65237 3.66363 3.68420 3.70904 3.71772 3.75974 3.76584 3.77675 3.79973 3.83018 3.84568 3.85040 3.85950 3.88073 3.89304 3.93916 3.96776 3.99016 3.99738 4.01549 4.01856 4.05420 4.06027 4.10068 4.11146 4.13851 4.14495 4.14974 4.15335 4.16194 4.18676 4.20113 4.21954 4.25253 4.30690 4.34899 4.39675 4.54828 4.59737 4.65450 4.83362 4.84450 4.85673 4.86549 5.11482 5.12241 5.14293 5.28727 5.40324 5.44092 5.65449 5.86821 5.88458 6.33059 6.46190 6.74593 9.78607 9.91582 23.55762 23.56421 23.63012 23.73255 23.77865 23.82547 23.85479 23.87878 23.91072 23.93044 23.94128 23.96060 23.96976 23.97858 23.98174 23.99719 24.02461 24.02942 24.04804 24.08144 24.08865 24.09431 24.09800 24.16669 24.17138 24.19778 24.22595 24.33437 25.89010 26.13488 26.25408 26.49226 26.69133 26.85981 35.87029 49.92879 49.98140 50.01974 66.79955 215.78008 215.93359</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl Cl F O O O N C C C C C C 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">0.301228 0.350183 -0.194105 0.149209 -0.292098 -0.017878 -0.378460 0.192774 -0.354503 0.538491 -0.561665 -0.511907 -0.440042 -0.963772 0.556961 0.435447 0.932004 1.056321 -0.929350 -0.410864 -0.316841 -0.861794 -1.006631 1.036892 -0.461561 0.773848 -0.871632 0.121423 -1.128901 -0.400316 -0.023493 -0.202858 -0.189367 -0.200257 0.171126 0.218604 0.220850 0.163959 0.168175 0.169582 0.165312 0.158047 0.167870 0.204004 0.247308 0.181785 0.180293 0.238899 0.186999 0.186606 0.172858 0.183939 0.178644 0.170685 0.173583 0.167182 0.197203</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl F O O O N C C C C C C 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="35">0.301228 0.350183 -0.194105 0.149209 -0.292098 -0.017878 -0.378460 0.192774 -0.135899 0.759341 -0.059949 -0.020677 -0.236037 -0.963772 0.556961 0.682755 0.932004 1.056321 -0.747565 -0.230571 -0.316841 -0.674795 -0.820025 1.275791 -0.288703 0.773848 -0.871632 0.305362 -1.128901 -0.400316 0.155151 -0.032173 -0.015784 -0.033076 0.368329</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">6.85735848e-01 1.59801322e+00 -2.74691347e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.17127537e+02 -6.55075727e+01 5.17561181e+02 4.15597335e+00 -2.90669402e+01 4.71373476e+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">-4.2487 -0.0011 0.0002 0.0007 4.7854 5.9073 17.5079 23.4838 26.1645</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
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                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">953</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">918</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">918</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1470</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">953</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3985.3923489714</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">-0.0741597688</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C28H22Cl2FNO3</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">0.1249091 0.0779993 0.0546760</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= 918 RedAO= T EigKep= 1.06D-06 NBF= 918</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 912 1.00D-06 EigRej= 9.91D-07 NBFU= 912</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= 925 925 925 925 925 MxSgAt= 57 MxSgA2= 57.</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">-2381.35578070413</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</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">-2381.35578070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.373085735681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.356271612303e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.822936998538e+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= 11324620800 LenX= 11322786566 LenY= 11321877404</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">PT1758S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  7 19:56:29 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-101.56053 -101.55515 -24.70515 -19.18912 -19.18073 -19.13093 -14.33433 -10.32283 -10.29041 -10.27278 -10.26006 -10.24481 -10.24310 -10.24291 -10.23462 -10.20868 -10.20392 -10.20381 -10.19815 -10.19553 -10.19322 -10.19309 -10.19163 -10.19119 -10.19098 -10.19014 -10.18979 -10.18946 -10.18174 -10.18109 -10.18055 -10.18050 -10.17519 -10.15916 -10.15638 -9.47516 -9.47019 -7.23956 -7.23441 -7.23013 -7.22972 -7.22530 -7.22464 -1.24268 -1.12819 -1.09578 -1.04310 -0.93407 -0.90612 -0.89713 -0.88885 -0.87867 -0.86476 -0.84270 -0.82059 -0.78028 -0.77857 -0.76563 -0.75828 -0.75677 -0.74820 -0.74056 -0.72451 -0.69148 -0.67552 -0.66015 -0.63386 -0.63318 -0.62877 -0.62046 -0.60701 -0.59352 -0.57260 -0.56580 -0.55625 -0.54954 -0.54508 -0.52386 -0.52127 -0.50974 -0.50735 -0.49775 -0.49219 -0.48839 -0.47920 -0.47840 -0.47611 -0.46642 -0.45813 -0.45575 -0.45241 -0.45141 -0.44075 -0.43882 -0.43568 -0.43117 -0.42750 -0.41687 -0.41540 -0.41038 -0.40779 -0.40523 -0.40068 -0.39512 -0.38991 -0.38702 -0.37999 -0.37987 -0.37639 -0.37299 -0.37021 -0.36795 -0.36430 -0.36285 -0.35783 -0.35352 -0.34716 -0.34309 -0.34157 -0.33699 -0.32441 -0.32039 -0.30526 -0.30281 -0.29428 -0.27604 -0.27400 -0.27234 -0.26468 -0.26267 -0.24225 -0.23508</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="780">-0.05665 -0.04396 -0.03186 -0.02821 -0.02205 -0.01889 -0.01420 -0.00540 -0.00102 0.00566 0.00600 0.00925 0.01127 0.01578 0.01796 0.02398 0.02497 0.02791 0.03134 0.03349 0.03632 0.03728 0.04536 0.04645 0.04901 0.05147 0.05297 0.05696 0.05951 0.05983 0.06623 0.06731 0.07125 0.07392 0.07606 0.07846 0.07949 0.08251 0.08478 0.08657 0.09098 0.09405 0.09665 0.09973 0.10314 0.10582 0.10789 0.10924 0.11113 0.11419 0.11440 0.11625 0.11793 0.12038 0.12375 0.12574 0.12814 0.13117 0.13304 0.13357 0.13422 0.13621 0.14098 0.14170 0.14362 0.14478 0.14607 0.15036 0.15377 0.15484 0.15804 0.16093 0.16386 0.16498 0.16601 0.16892 0.17296 0.17532 0.17650 0.17700 0.18003 0.18131 0.18343 0.18500 0.18723 0.18860 0.19083 0.19331 0.19787 0.19939 0.20052 0.20265 0.20368 0.20611 0.20768 0.20901 0.20995 0.21126 0.21289 0.21483 0.21791 0.21951 0.22132 0.22287 0.22375 0.22519 0.22841 0.23135 0.23267 0.23349 0.23592 0.23744 0.23896 0.24164 0.24203 0.24369 0.24490 0.24852 0.24908 0.25047 0.25228 0.25340 0.25655 0.25897 0.26119 0.26426 0.26547 0.26728 0.26770 0.27063 0.27264 0.27286 0.27458 0.27598 0.27818 0.28065 0.28260 0.28495 0.28896 0.28990 0.29251 0.29441 0.29819 0.29957 0.30036 0.30263 0.30463 0.30849 0.31027 0.31147 0.31381 0.31644 0.31734 0.31901 0.32324 0.32540 0.32706 0.32796 0.33076 0.33343 0.33746 0.34249 0.34406 0.34499 0.34562 0.35188 0.35627 0.35712 0.36127 0.36405 0.36580 0.36708 0.37124 0.37363 0.37539 0.38147 0.38344 0.38486 0.38957 0.39102 0.39472 0.39916 0.40055 0.40546 0.40610 0.40971 0.41239 0.41835 0.42268 0.42694 0.43302 0.43806 0.43987 0.44784 0.44959 0.45445 0.45813 0.46270 0.47149 0.47400 0.48108 0.48662 0.49471 0.50314 0.50336 0.50768 0.51430 0.51898 0.52457 0.52879 0.53189 0.53505 0.53903 0.54377 0.54600 0.55459 0.55806 0.56195 0.56473 0.56843 0.57022 0.57618 0.57826 0.58079 0.58492 0.58798 0.59004 0.59493 0.59909 0.60263 0.60739 0.61018 0.61318 0.61750 0.61994 0.62629 0.63045 0.63337 0.63685 0.64032 0.64421 0.64502 0.64811 0.65380 0.65644 0.66030 0.66327 0.66482 0.66890 0.67344 0.67581 0.67983 0.68514 0.68775 0.68949 0.69122 0.69429 0.69870 0.70136 0.70311 0.70552 0.70845 0.70965 0.71139 0.71856 0.71999 0.72198 0.72666 0.72708 0.72912 0.73302 0.73794 0.74355 0.74644 0.75280 0.75500 0.75855 0.76164 0.76298 0.76959 0.77067 0.77577 0.77639 0.78140 0.78737 0.78970 0.79188 0.79612 0.79667 0.79976 0.80337 0.81254 0.81733 0.82682 0.83076 0.83514 0.83861 0.83956 0.84358 0.84509 0.85200 0.85407 0.86213 0.86436 0.86627 0.86960 0.87136 0.87527 0.88265 0.88558 0.89057 0.89189 0.89857 0.90347 0.91119 0.91299 0.91775 0.92179 0.92652 0.93121 0.93617 0.93835 0.94225 0.94477 0.95560 0.95808 0.96588 0.96668 0.96798 0.97302 0.98073 0.98237 0.98501 0.98680 0.99819 1.00240 1.00429 1.01409 1.01889 1.02777 1.03165 1.03209 1.03704 1.03867 1.04029 1.05619 1.05839 1.06494 1.06570 1.07007 1.07536 1.08458 1.08745 1.08859 1.09069 1.09810 1.10964 1.11091 1.11695 1.12798 1.13250 1.13383 1.15029 1.15121 1.15974 1.16323 1.16486 1.16761 1.17362 1.18297 1.18325 1.19941 1.21724 1.22553 1.23189 1.24171 1.25196 1.26252 1.26700 1.27718 1.28774 1.29375 1.30213 1.30666 1.32295 1.32511 1.32701 1.33330 1.34083 1.34582 1.35234 1.36098 1.37032 1.38756 1.39758 1.41214 1.42175 1.42942 1.43245 1.43960 1.44110 1.44866 1.45765 1.47009 1.47322 1.48002 1.48618 1.49279 1.49543 1.50129 1.50789 1.51415 1.51653 1.51824 1.52485 1.52893 1.53323 1.54044 1.54708 1.55297 1.55862 1.56474 1.57190 1.57827 1.57935 1.58164 1.58618 1.59021 1.59277 1.60147 1.60619 1.61053 1.61187 1.62441 1.62634 1.63121 1.63643 1.64793 1.65329 1.65492 1.66258 1.67137 1.67685 1.68071 1.68405 1.68968 1.69471 1.69975 1.70144 1.70873 1.71557 1.71928 1.72004 1.72867 1.73301 1.73771 1.73923 1.74478 1.75061 1.76071 1.77154 1.77919 1.78194 1.79135 1.79418 1.79879 1.80754 1.81722 1.82332 1.82763 1.83125 1.83823 1.84556 1.85400 1.86205 1.86650 1.88279 1.88694 1.88979 1.90127 1.90678 1.91725 1.91800 1.92242 1.92429 1.92836 1.93354 1.94189 1.94383 1.94819 1.95682 1.95736 1.96184 1.96695 1.97714 1.98295 1.99155 1.99552 2.00049 2.00471 2.01464 2.02161 2.02686 2.03229 2.03862 2.04409 2.04620 2.05051 2.06178 2.06531 2.06779 2.07496 2.07800 2.08284 2.08420 2.09387 2.10116 2.10521 2.10636 2.10855 2.12537 2.13285 2.13822 2.15700 2.16669 2.17890 2.18527 2.19531 2.19943 2.20397 2.22312 2.24184 2.24702 2.26451 2.27381 2.28207 2.28909 2.31146 2.31787 2.31945 2.33661 2.34266 2.34868 2.35069 2.36791 2.39006 2.39601 2.41225 2.41508 2.42437 2.43621 2.43826 2.44631 2.45183 2.46064 2.47161 2.47612 2.48925 2.49867 2.50043 2.50943 2.52932 2.53760 2.55327 2.55823 2.56782 2.57330 2.57893 2.58911 2.59866 2.60065 2.61041 2.62768 2.63632 2.63751 2.63966 2.64719 2.65333 2.65988 2.66962 2.67481 2.68965 2.70132 2.70543 2.71799 2.72593 2.72912 2.73655 2.73916 2.74912 2.75138 2.75795 2.75957 2.76615 2.77163 2.77518 2.77776 2.78896 2.79108 2.79405 2.79671 2.80296 2.81180 2.81738 2.81968 2.82566 2.82741 2.83129 2.84229 2.84785 2.85476 2.85857 2.86613 2.87387 2.87495 2.88380 2.89628 2.90260 2.91652 2.92273 2.92621 2.93437 2.93487 2.94912 2.95137 2.95342 2.95568 2.96081 2.96793 2.97191 2.98644 2.99710 3.00176 3.01522 3.02345 3.03761 3.05809 3.06490 3.08329 3.09142 3.09852 3.10293 3.11008 3.11471 3.11673 3.13592 3.14011 3.14795 3.15916 3.17691 3.18103 3.18233 3.18653 3.19778 3.21253 3.22600 3.23621 3.24415 3.26998 3.30310 3.30417 3.33015 3.35078 3.35607 3.36814 3.39354 3.39935 3.40401 3.44261 3.45626 3.46421 3.50931 3.52601 3.53285 3.55437 3.57672 3.58604 3.60942 3.61714 3.63522 3.64994 3.65237 3.66363 3.68420 3.70904 3.71772 3.75974 3.76584 3.77675 3.79973 3.83018 3.84568 3.85040 3.85950 3.88073 3.89304 3.93916 3.96776 3.99016 3.99738 4.01549 4.01856 4.05420 4.06027 4.10068 4.11146 4.13851 4.14495 4.14974 4.15335 4.16194 4.18676 4.20113 4.21954 4.25253 4.30690 4.34899 4.39675 4.54828 4.59737 4.65450 4.83362 4.84450 4.85673 4.86549 5.11482 5.12241 5.14293 5.28727 5.40324 5.44092 5.65449 5.86821 5.88458 6.33059 6.46190 6.74593 9.78607 9.91582 23.55762 23.56421 23.63012 23.73255 23.77865 23.82547 23.85479 23.87878 23.91072 23.93044 23.94128 23.96060 23.96976 23.97858 23.98174 23.99719 24.02461 24.02942 24.04804 24.08144 24.08865 24.09431 24.09800 24.16669 24.17138 24.19778 24.22595 24.33437 25.89010 26.13488 26.25408 26.49226 26.69133 26.85981 35.87029 49.92879 49.98140 50.01974 66.79955 215.78008 215.93359</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl Cl F O O O N C C C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.301228 0.350183 -0.194105 0.149209 -0.292098 -0.017878 -0.378460 0.192774 -0.354503 0.538491 -0.561665 -0.511907 -0.440042 -0.963772 0.556961 0.435447 0.932004 1.056321 -0.929350 -0.410864 -0.316841 -0.861794 -1.006631 1.036892 -0.461561 0.773848 -0.871632 0.121423 -1.128901 -0.400316 -0.023493 -0.202858 -0.189367 -0.200257 0.171126 0.218604 0.220850 0.163959 0.168175 0.169582 0.165312 0.158047 0.167870 0.204004 0.247308 0.181785 0.180293 0.238899 0.186999 0.186606 0.172858 0.183939 0.178644 0.170685 0.173583 0.167182 0.197203</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">1.7430 4.0617 -6.9820</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2634</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-209.1749 -232.4285 -225.3749</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5055 11.8763 -25.9322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1512 -10.1024 -3.0488 3.5055 11.8763 -25.9322</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-301.9065 102.6504 -82.1499 83.1598 39.7161 -40.4740 82.0679 -23.2909 -9.5542 14.5697</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14425.9852 -9262.6922 -2143.2873 163.1818 216.3254 -27.4453 -367.9381 238.5110 -80.4823 -4307.0128 -2797.6299 -1807.4489 -136.6445 33.4163 44.4835</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:run.date">
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               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="2.968608"
                        y3="-2.32064"
                        z3="-0.196076">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C28H22Cl2FNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.2089031999996</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/28C.2Cl.F.N.3O.22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;7;4;5;6;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6902,.9083,1.631;6.8355,-1.8697,-.1973;-4.601,-4.1875,-1.1959;-2.5471,1.5129,-.1933;-2.5504,3.5137,.858;-2.1308,-3.5721,-.3943;-2.868,.973,3.1778;-.1867,4.31,-1.0976;.41,3.4533,-.0262;-.8534,2.9711,-.7813;.4937,4.3687,-2.4532;-.8489,5.6135,-.6955;1.6513,2.6611,-.1732;-2.0543,2.7682,.0366;1.909,1.528,.4882;-3.6095,1.025,.6569;3.1192,.6975,.3436;-3.9134,-.3819,.1905;3.7145,.063,1.442;3.6909,.5271,-.9257;-3.1804,1.0229,2.068;4.8588,-.7118,1.2863;4.8341,-.2468,-1.0964;-2.868,-1.3089,.1604;-5.1916,-.7332,-.2312;5.4033,-.86,.0148;-3.0905,-2.5913,-.3213;-5.4285,-2.0299,-.6921;-4.383,-2.9297,-.7345;-.7815,-3.1918,-.3371;-.2333,-2.3909,-1.3356;-.0119,-3.6868,.7071;1.1226,-2.0758,-1.2749;1.3483,-3.3745,.7488;1.9159,-2.569,-.2372;.1859,3.7668,.9896;-.6775,2.1791,-1.4971;.9175,3.4063,-2.7479;1.3018,5.1063,-2.434;-.2248,4.6726,-3.2196;-.1068,6.4173,-.7238;-1.2715,5.5711,.3072;-1.6486,5.8686,-1.3971;2.4148,3.0162,-.8584;-4.4859,1.6703,.5717;3.2855,.1706,2.4302;3.2264,.9801,-1.7926;-1.8783,-1.0252,.4946;5.3126,-1.1978,2.1402;5.2598,-.3861,-2.0817;-5.9965,-.0089,-.209;-6.4088,-2.3422,-1.0299;-.8634,-2.0171,-2.1337;-.4756,-4.3028,1.468;1.5607,-1.4441,-2.0388;1.9593,-3.7558,1.5589;2.9686,-2.3206,-.1961;</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 scrf=(smd,Solvent=Water)</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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</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">Electronic spectrum Flumethrin CONF18 water</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="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 35 19 16 16 16 14 12 12 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">3 3 1 0 0 0 2 0 0 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 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">953</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">918</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">918</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1470</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">953</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3985.3923489714</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">-0.0741597688</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C28H22Cl2FNO3</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">0.1249091 0.0779993 0.0546760</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= 918 RedAO= T EigKep= 1.06D-06 NBF= 918</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 912 1.00D-06 EigRej= 9.91D-07 NBFU= 912</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= 925 925 925 925 925 MxSgAt= 57 MxSgA2= 57.</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">-2381.35578070413</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.35578070410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-2381.35578070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.373085735681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.356271612303e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.822936998538e+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= 11324620800 LenX= 11322786566 LenY= 11321877404</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">4.3492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">285.07</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.5252</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">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69621</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-2381.19595041</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">4.5760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">270.94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0360</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">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69360</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">4.6558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">266.30</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0261</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">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44911</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.46083</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17784</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">4.7019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">263.69</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0137</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">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13746</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15679</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20727</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.29992</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.52165</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">4.7947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">258.59</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0082</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">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.38452</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.52747</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19165</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">5.0763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.24</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0196</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">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26311</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.51158</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21970</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">-0.11780</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10191</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11284</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">5.0920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">243.49</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0524</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">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.29202</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11461</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26229</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11808</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.35547</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">-0.15695</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17933</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13780</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">-0.15708</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12535</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">5.1375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">241.33</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0837</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">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11034</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10298</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11347</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">0.20068</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">0.56950</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17258</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">5.1440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">241.03</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0066</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">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11525</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.48989</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.35767</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12021</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24731</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">5.1600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">240.28</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0004</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">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21629</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11121</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.27438</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">-0.14699</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">-0.10669</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.52113</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10759</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT59620.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  7 22:02:31 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-101.56053 -101.55515 -24.70515 -19.18912 -19.18073 -19.13093 -14.33433 -10.32283 -10.29041 -10.27278 -10.26006 -10.24481 -10.24310 -10.24291 -10.23462 -10.20868 -10.20392 -10.20381 -10.19815 -10.19553 -10.19322 -10.19309 -10.19163 -10.19119 -10.19098 -10.19014 -10.18979 -10.18946 -10.18174 -10.18109 -10.18055 -10.18050 -10.17519 -10.15916 -10.15638 -9.47516 -9.47019 -7.23956 -7.23441 -7.23013 -7.22972 -7.22530 -7.22464 -1.24268 -1.12819 -1.09578 -1.04310 -0.93407 -0.90612 -0.89713 -0.88885 -0.87867 -0.86476 -0.84270 -0.82059 -0.78028 -0.77857 -0.76563 -0.75828 -0.75677 -0.74820 -0.74056 -0.72451 -0.69148 -0.67552 -0.66015 -0.63386 -0.63318 -0.62877 -0.62046 -0.60701 -0.59352 -0.57260 -0.56580 -0.55625 -0.54954 -0.54508 -0.52386 -0.52127 -0.50974 -0.50735 -0.49775 -0.49219 -0.48839 -0.47920 -0.47840 -0.47611 -0.46642 -0.45813 -0.45575 -0.45241 -0.45141 -0.44075 -0.43882 -0.43568 -0.43117 -0.42750 -0.41687 -0.41540 -0.41038 -0.40779 -0.40523 -0.40068 -0.39512 -0.38991 -0.38702 -0.37999 -0.37987 -0.37639 -0.37299 -0.37021 -0.36795 -0.36430 -0.36285 -0.35783 -0.35352 -0.34716 -0.34309 -0.34157 -0.33699 -0.32441 -0.32039 -0.30526 -0.30281 -0.29428 -0.27604 -0.27400 -0.27234 -0.26468 -0.26267 -0.24225 -0.23508</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl Cl F O O O N C C C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.301228 0.350183 -0.194105 0.149209 -0.292098 -0.017878 -0.378460 0.192774 -0.354503 0.538491 -0.561665 -0.511907 -0.440042 -0.963772 0.556961 0.435447 0.932004 1.056321 -0.929350 -0.410864 -0.316841 -0.861794 -1.006631 1.036892 -0.461561 0.773848 -0.871632 0.121423 -1.128901 -0.400316 -0.023493 -0.202858 -0.189367 -0.200257 0.171126 0.218604 0.220850 0.163959 0.168175 0.169582 0.165312 0.158047 0.167870 0.204004 0.247308 0.181785 0.180293 0.238899 0.186999 0.186606 0.172858 0.183939 0.178644 0.170685 0.173583 0.167182 0.197203</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">1.7430 4.0617 -6.9820</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2634</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-209.1749 -232.4285 -225.3749</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5055 11.8763 -25.9322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1512 -10.1024 -3.0488 3.5055 11.8763 -25.9322</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-301.9065 102.6504 -82.1499 83.1598 39.7161 -40.4740 82.0679 -23.2909 -9.5542 14.5697</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14425.9852 -9262.6922 -2143.2873 163.1818 216.3254 -27.4453 -367.9381 238.5110 -80.4823 -4307.0128 -2797.6299 -1807.4489 -136.6445 33.4163 44.4835</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="132">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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-FUENTIDUENYA</scalar>
                           <formula concise="C 28.0 H 22.0 Cl 2.0 F 1.0 N 1.0 O 3.0" formalCharge="0">
                              <atomArray count="28.0 22.0 2.0 1.0 1.0 3.0" elementType="C H Cl F N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-07T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Flumethrin CONF18 water</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=-2381.3557807</scalar>
                           <scalar dataType="xsd:string">RMSD=2.313e-10</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C28H22Cl2F1N1O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Cl" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.5609917239</scalar>
                           <scalar dataType="xsd:string">1.025329365</scalar>
                           <scalar dataType="xsd:string">1.6005600944</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="Cl" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.0176831697</scalar>
                           <scalar dataType="xsd:string">-1.0372896403</scalar>
                           <scalar dataType="xsd:string">-0.0969394526</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.0659228817</scalar>
                           <scalar dataType="xsd:string">-4.586172117</scalar>
                           <scalar dataType="xsd:string">-1.4090498784</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
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               <bondArray/>
               <formula concise="C28H22Cl2FNO3"/>
               <property dictRef="cml:molmass">
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
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                     <list cmlx:templateRef="control">
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                        <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=1,70=32201,72=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=6,53=1/2</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>
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                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point Flumethrin CONF18 water</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
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                            dictRef="x:x"
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                            dictRef="x:x"
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                  <list cmlx:templateRef="rest">
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         <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>
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                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1789</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1579</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1579</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2306</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1789</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3985.3923489714</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">-0.0741597688</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C28H22Cl2FNO3</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">0.1249091 0.0779993 0.0546760</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= 1579 RedAO= T EigKep= 1.10D-06 NBF= 1579</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1569 1.00D-06 EigRej= 8.19D-07 NBFU= 1569</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= 1716 1716 1716 1716 1716 MxSgAt= 57 MxSgA2= 57.</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">-2381.36206883572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46499709777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102928262045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46498681656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010281209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46553052545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000543708888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46559923129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068705848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46560460857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005377277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46560622022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001611646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46560629757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46560630788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46560630871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46560630786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2381.46560630782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-2381.46560631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.372600284924e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.356289851722e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.823495017875e+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= 11324620800 LenX= 11318189450 LenY= 11314987140</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">PT51541.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  7 23:51:18 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-101.55856 -101.55343 -24.70483 -19.18794 -19.17970 -19.12888 -14.33181 -10.31922 -10.28787 -10.26992 -10.25724 -10.24262 -10.24098 -10.24091 -10.23272 -10.20634 -10.20265 -10.20204 -10.19665 -10.19377 -10.19095 -10.19087 -10.18950 -10.18928 -10.18907 -10.18834 -10.18821 -10.18766 -10.17991 -10.17938 -10.17894 -10.17888 -10.17346 -10.15792 -10.15515 -9.47336 -9.46847 -7.23705 -7.23201 -7.22871 -7.22830 -7.22396 -7.22331 -1.23956 -1.12391 -1.09212 -1.03903 -0.92992 -0.90345 -0.89472 -0.88595 -0.87595 -0.86258 -0.84021 -0.81773 -0.77769 -0.77664 -0.76366 -0.75645 -0.75462 -0.74654 -0.73847 -0.72263 -0.69077 -0.67349 -0.65774 -0.63173 -0.63115 -0.62685 -0.61882 -0.60488 -0.59154 -0.57071 -0.56383 -0.55425 -0.54818 -0.54308 -0.52218 -0.51969 -0.50795 -0.50571 -0.49606 -0.49134 -0.48640 -0.47736 -0.47661 -0.47472 -0.46500 -0.45666 -0.45393 -0.45093 -0.45019 -0.43944 -0.43724 -0.43435 -0.42978 -0.42657 -0.41548 -0.41397 -0.40944 -0.40695 -0.40439 -0.39940 -0.39364 -0.38853 -0.38603 -0.37958 -0.37851 -0.37485 -0.37196 -0.36922 -0.36689 -0.36287 -0.36155 -0.35658 -0.35207 -0.34638 -0.34203 -0.34092 -0.33602 -0.32361 -0.31955 -0.30452 -0.30177 -0.29359 -0.27540 -0.27331 -0.27158 -0.26417 -0.26176 -0.24133 -0.23441</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1437">-0.05668 -0.04316 -0.03217 -0.02771 -0.02131 -0.01879 -0.01394 -0.00585 -0.00083 0.00416 0.00509 0.00874 0.01091 0.01478 0.01708 0.02256 0.02461 0.02664 0.03010 0.03185 0.03419 0.03571 0.04375 0.04505 0.04722 0.04964 0.05116 0.05536 0.05773 0.05836 0.06478 0.06589 0.07066 0.07170 0.07398 0.07653 0.07756 0.08117 0.08295 0.08509 0.08987 0.09251 0.09468 0.09775 0.10177 0.10375 0.10562 0.10665 0.10991 0.11208 0.11288 0.11524 0.11632 0.11794 0.12271 0.12436 0.12560 0.12953 0.13068 0.13148 0.13240 0.13367 0.13801 0.13891 0.14085 0.14206 0.14568 0.14744 0.15062 0.15304 0.15460 0.15824 0.16114 0.16198 0.16271 0.16480 0.16912 0.17077 0.17225 0.17397 0.17468 0.17723 0.17900 0.18200 0.18350 0.18432 0.18593 0.18977 0.19127 0.19308 0.19443 0.19648 0.19882 0.20043 0.20131 0.20247 0.20447 0.20518 0.20692 0.21111 0.21178 0.21476 0.21525 0.21603 0.21694 0.21936 0.22206 0.22299 0.22609 0.22639 0.22783 0.23015 0.23271 0.23276 0.23578 0.23636 0.23806 0.24010 0.24233 0.24345 0.24658 0.24731 0.24954 0.25121 0.25317 0.25495 0.25736 0.25953 0.25956 0.26095 0.26329 0.26429 0.26617 0.26801 0.26895 0.27309 0.27387 0.27556 0.27674 0.27820 0.28275 0.28474 0.28658 0.28781 0.28929 0.29055 0.29216 0.29494 0.29764 0.29973 0.30107 0.30280 0.30555 0.30741 0.30952 0.31261 0.31417 0.31608 0.31980 0.32123 0.32366 0.32665 0.32936 0.33077 0.33273 0.33682 0.33800 0.34111 0.34242 0.34572 0.34779 0.34971 0.35167 0.35329 0.35748 0.35920 0.36112 0.36232 0.36329 0.36560 0.36846 0.36964 0.37366 0.37572 0.38095 0.38267 0.38291 0.38532 0.38696 0.38910 0.39103 0.39373 0.39576 0.39672 0.40191 0.40262 0.40543 0.40824 0.41005 0.41242 0.41537 0.41704 0.42486 0.42504 0.42764 0.42979 0.43355 0.43551 0.43711 0.43952 0.44115 0.44423 0.44912 0.45207 0.45384 0.45680 0.45876 0.46302 0.46683 0.46854 0.47310 0.47349 0.47867 0.48124 0.48300 0.48450 0.48927 0.49211 0.49447 0.49791 0.50068 0.50209 0.50482 0.50794 0.51104 0.51444 0.51674 0.51885 0.51936 0.52225 0.52733 0.52911 0.53332 0.53457 0.53685 0.54055 0.54350 0.54703 0.55008 0.55100 0.55193 0.55643 0.55809 0.56158 0.56313 0.56717 0.56757 0.56861 0.57058 0.57206 0.57328 0.57694 0.58030 0.58173 0.58300 0.58631 0.58742 0.58883 0.59019 0.59409 0.59569 0.59693 0.59853 0.60212 0.60330 0.60423 0.60589 0.60796 0.60944 0.61023 0.61488 0.61696 0.61838 0.62049 0.62289 0.62752 0.62866 0.63123 0.63468 0.63577 0.63669 0.63966 0.64154 0.64375 0.64823 0.64862 0.65366 0.65560 0.65910 0.65921 0.66374 0.66468 0.67005 0.67222 0.67410 0.67499 0.67712 0.67963 0.67999 0.68429 0.68679 0.69069 0.69433 0.69901 0.70195 0.70580 0.70702 0.71120 0.71353 0.71480 0.72151 0.72199 0.72585 0.72889 0.73247 0.73673 0.73888 0.74181 0.74454 0.74675 0.74843 0.75059 0.75399 0.75546 0.76034 0.76168 0.76498 0.76908 0.77059 0.77455 0.77622 0.78217 0.78311 0.78820 0.79353 0.79561 0.79748 0.80229 0.80505 0.80748 0.81198 0.81631 0.81902 0.81985 0.82314 0.82859 0.83081 0.83330 0.83802 0.84033 0.84383 0.84824 0.85119 0.85411 0.85792 0.86433 0.86578 0.86784 0.87007 0.87346 0.87378 0.87886 0.87965 0.88499 0.89066 0.89242 0.89415 0.90154 0.90789 0.91114 0.91352 0.91685 0.92144 0.92789 0.93066 0.93347 0.93687 0.94087 0.94284 0.95036 0.95454 0.95826 0.96058 0.96662 0.97185 0.97629 0.97945 0.98364 0.98561 0.98850 0.98957 0.99385 0.99835 1.00039 1.00864 1.01727 1.01988 1.02146 1.02616 1.03286 1.03625 1.03735 1.03998 1.04448 1.04953 1.05614 1.05775 1.06258 1.07134 1.07531 1.08025 1.08313 1.08611 1.08932 1.09231 1.09368 1.10018 1.10555 1.10610 1.10982 1.11283 1.11672 1.12110 1.12601 1.12805 1.13218 1.13322 1.13899 1.14402 1.14705 1.14909 1.15377 1.15618 1.15938 1.16003 1.16354 1.17061 1.17134 1.17373 1.17542 1.17804 1.18310 1.18653 1.18881 1.19044 1.19628 1.20021 1.20450 1.20747 1.21121 1.21348 1.21922 1.21974 1.22497 1.22773 1.23027 1.23410 1.23581 1.23645 1.24029 1.24421 1.24651 1.24801 1.24992 1.25229 1.25476 1.25978 1.26266 1.26550 1.26922 1.27072 1.27372 1.27712 1.27870 1.28032 1.28463 1.28765 1.28996 1.29163 1.29508 1.29879 1.30067 1.30341 1.30548 1.30978 1.31135 1.31529 1.31647 1.32060 1.32158 1.32772 1.32897 1.33247 1.33772 1.34029 1.34111 1.34527 1.34603 1.34930 1.35735 1.35906 1.36040 1.36362 1.36652 1.36676 1.36942 1.37202 1.37634 1.37919 1.38448 1.38668 1.38809 1.39227 1.39510 1.40047 1.40285 1.40509 1.40947 1.41167 1.41375 1.41704 1.41784 1.42168 1.42285 1.42584 1.43017 1.43404 1.43737 1.44203 1.44401 1.44679 1.45388 1.45472 1.45880 1.46012 1.46310 1.46361 1.46960 1.47648 1.47933 1.48194 1.48446 1.48953 1.49252 1.49669 1.49874 1.50239 1.50461 1.50786 1.50928 1.51335 1.51568 1.51790 1.52545 1.52735 1.53131 1.53439 1.53686 1.53854 1.53957 1.54311 1.54936 1.55620 1.55977 1.56291 1.56491 1.57083 1.57390 1.57653 1.58021 1.58504 1.58766 1.59277 1.59690 1.59989 1.60618 1.60825 1.61763 1.62004 1.62369 1.63109 1.63418 1.63691 1.64067 1.64731 1.64848 1.65609 1.65866 1.66404 1.66934 1.67573 1.67646 1.68407 1.68706 1.69178 1.69696 1.70323 1.70690 1.70939 1.71292 1.71667 1.72179 1.72540 1.73126 1.74250 1.75128 1.75283 1.75395 1.76035 1.76548 1.77102 1.77314 1.77945 1.78892 1.79881 1.80359 1.81709 1.81951 1.82534 1.82839 1.83330 1.83497 1.84296 1.85218 1.85711 1.86066 1.87434 1.87775 1.88128 1.88373 1.88861 1.89180 1.89470 1.90016 1.90958 1.91092 1.91308 1.92425 1.92739 1.93841 1.94059 1.94442 1.94858 1.95165 1.96321 1.96681 1.97644 1.98214 1.98961 1.99488 1.99912 2.00482 2.00799 2.01006 2.01932 2.02330 2.02997 2.03238 2.04038 2.04463 2.04747 2.05563 2.06147 2.06483 2.06558 2.07026 2.07288 2.08217 2.08588 2.09379 2.10055 2.11335 2.12001 2.12214 2.12527 2.12885 2.13598 2.14119 2.14497 2.15242 2.15700 2.16330 2.16713 2.17035 2.17889 2.18136 2.18526 2.19216 2.19958 2.20284 2.20355 2.20612 2.20897 2.21812 2.22276 2.22597 2.23953 2.24142 2.25559 2.26186 2.26436 2.27592 2.28476 2.28955 2.29598 2.29819 2.31606 2.32455 2.32625 2.33924 2.34780 2.35019 2.35857 2.36827 2.38061 2.38569 2.38863 2.39348 2.39595 2.40019 2.40670 2.41398 2.41704 2.42110 2.43059 2.44042 2.44347 2.44495 2.44922 2.46190 2.46908 2.47792 2.48071 2.49181 2.49475 2.50470 2.51835 2.52786 2.52921 2.53261 2.54114 2.54745 2.55770 2.56826 2.57215 2.57776 2.58304 2.59493 2.60244 2.61362 2.61500 2.63615 2.64472 2.65559 2.66665 2.67528 2.68513 2.69379 2.70174 2.70438 2.71143 2.71984 2.72835 2.73224 2.74518 2.74858 2.75915 2.76632 2.76707 2.76978 2.78362 2.79364 2.79588 2.80583 2.81280 2.81861 2.82564 2.82740 2.83147 2.83711 2.83899 2.84376 2.84624 2.85340 2.85798 2.86454 2.86530 2.87399 2.87505 2.88044 2.88458 2.88689 2.89203 2.89418 2.89793 2.90353 2.90887 2.91222 2.91707 2.91872 2.92014 2.92936 2.92992 2.93179 2.93542 2.93880 2.94717 2.95263 2.95930 2.96124 2.96929 2.97282 2.98181 2.98836 2.98974 2.99260 2.99840 3.00033 3.00361 3.00578 3.01243 3.01355 3.01508 3.02063 3.03116 3.03276 3.03901 3.05182 3.05327 3.06144 3.06819 3.07402 3.08132 3.08289 3.08539 3.08994 3.10190 3.10323 3.10440 3.10897 3.12185 3.12439 3.13234 3.13414 3.13789 3.14393 3.14882 3.15750 3.15974 3.16071 3.16459 3.17408 3.17971 3.18341 3.18737 3.19541 3.20201 3.20942 3.21271 3.21765 3.22024 3.22469 3.23161 3.23294 3.23604 3.24082 3.24602 3.25704 3.26172 3.26536 3.26877 3.27221 3.27463 3.27892 3.28074 3.28734 3.29063 3.29426 3.30044 3.30194 3.31007 3.31349 3.31718 3.32451 3.32642 3.32916 3.33674 3.34055 3.34533 3.35415 3.35810 3.36162 3.36303 3.36846 3.37355 3.37925 3.38950 3.39120 3.39812 3.40309 3.41320 3.42387 3.42436 3.42666 3.43318 3.43465 3.43497 3.44440 3.44877 3.45269 3.46118 3.46636 3.46929 3.47701 3.48204 3.48599 3.49089 3.50227 3.50711 3.51174 3.51467 3.52807 3.54554 3.55269 3.55436 3.56021 3.56403 3.56550 3.57756 3.58108 3.58698 3.59516 3.60049 3.60241 3.61024 3.61251 3.61887 3.62629 3.63139 3.63659 3.64253 3.64454 3.64761 3.65034 3.65605 3.66100 3.66744 3.66864 3.67822 3.68766 3.69225 3.69630 3.70319 3.70555 3.71230 3.71389 3.71707 3.72815 3.73214 3.73529 3.74658 3.75109 3.76360 3.77183 3.78102 3.78786 3.79323 3.80346 3.80625 3.80927 3.81667 3.81936 3.83064 3.83555 3.84011 3.85092 3.85834 3.87304 3.87538 3.88556 3.89712 3.90074 3.90440 3.91168 3.92003 3.92839 3.94166 3.96126 3.97219 3.97749 3.98283 4.00141 4.00712 4.01871 4.02025 4.02549 4.03033 4.03632 4.04131 4.07834 4.08396 4.08779 4.10572 4.12085 4.13904 4.14915 4.18099 4.18488 4.18763 4.19646 4.20225 4.20810 4.21010 4.21781 4.22512 4.22917 4.23779 4.24959 4.25274 4.25356 4.26602 4.27084 4.27676 4.28479 4.29249 4.30294 4.30772 4.31924 4.32233 4.32393 4.33153 4.33533 4.34082 4.34588 4.34860 4.35640 4.35973 4.36185 4.36515 4.36905 4.37209 4.37887 4.38438 4.38708 4.39453 4.39782 4.39952 4.40423 4.41102 4.41400 4.42180 4.42611 4.42837 4.43786 4.44642 4.45450 4.46004 4.47187 4.47290 4.48198 4.48813 4.49170 4.50026 4.50708 4.50902 4.51590 4.52093 4.52680 4.53257 4.53786 4.53900 4.54673 4.55729 4.55955 4.56749 4.57337 4.57982 4.58835 4.59512 4.59849 4.60479 4.62250 4.62509 4.64284 4.64837 4.64955 4.65775 4.66811 4.67614 4.68610 4.69239 4.69426 4.70034 4.71950 4.72143 4.72921 4.74151 4.74774 4.75223 4.75359 4.76592 4.76927 4.77810 4.78188 4.80756 4.81918 4.82133 4.83981 4.84804 4.86180 4.86515 4.87002 4.90465 4.91760 4.93710 4.95818 4.96768 4.98276 4.98872 5.00080 5.02567 5.02915 5.08773 5.10107 5.13305 5.14760 5.15841 5.17334 5.18344 5.19812 5.20337 5.21209 5.22791 5.25841 5.27179 5.27355 5.28071 5.28450 5.30383 5.33187 5.33711 5.34675 5.35160 5.37495 5.39675 5.40566 5.41846 5.42916 5.43948 5.44511 5.46787 5.47530 5.51053 5.52327 5.53843 5.55110 5.56737 5.57718 5.58572 5.60285 5.62171 5.64138 5.65780 5.67709 5.70947 5.73598 5.75621 5.76928 5.77524 5.77748 5.80545 5.81487 5.83535 5.84727 5.85106 5.85162 5.86607 5.87324 5.88327 5.91121 5.91688 5.93002 5.93788 5.95008 5.95657 5.97308 5.98472 5.98866 5.99210 6.00570 6.04155 6.08345 6.08580 6.14875 6.21376 6.23838 6.24213 6.27648 6.35107 6.43857 6.46746 6.47866 6.55464 6.58309 6.61339 6.62196 6.65632 6.67473 6.73166 6.74012 6.74990 6.78474 6.88615 6.91233 6.92767 6.93780 7.06626 7.09261 7.10066 7.10629 7.11187 7.12969 7.13518 7.14732 7.15589 7.16327 7.17340 7.17861 7.18931 7.19446 7.19712 7.19998 7.22212 7.22580 7.22788 7.24662 7.26323 7.26676 7.27419 7.27972 7.29203 7.29247 7.29838 7.30873 7.31185 7.31808 7.32111 7.32775 7.33078 7.33910 7.34877 7.36073 7.37100 7.37522 7.37779 7.38987 7.39645 7.40412 7.42574 7.43389 7.44139 7.44947 7.45236 7.45667 7.45798 7.46598 7.46992 7.47639 7.48586 7.49082 7.49526 7.50583 7.51267 7.53940 7.55295 7.57105 7.57619 7.58046 7.60707 7.61875 7.62130 7.62461 7.62786 7.63453 7.64371 7.65200 7.67420 7.67669 7.69749 7.70345 7.71661 7.72429 7.73853 7.74846 7.75382 7.77304 7.81479 7.82485 7.85499 7.86232 7.86935 7.87594 7.88891 7.89739 7.90180 7.91175 7.92577 7.95216 7.95450 7.96043 7.96474 7.97562 7.97644 7.98269 7.99103 8.01183 8.01512 8.02245 8.04600 8.05429 8.06381 8.10750 8.12243 8.15171 8.17487 8.18071 8.19338 8.23131 8.23560 8.27264 8.27835 8.28299 8.29066 8.29574 8.33094 8.34133 8.34379 8.36091 8.38796 8.43017 8.43762 8.45374 8.45833 8.47206 8.47541 8.52829 8.54587 8.56975 8.59765 8.67420 8.67781 8.72341 8.76940 8.84133 8.98312 9.03691 9.36992 9.38315 9.39576 10.04936 10.16975 10.21603 10.23093 10.88814 10.89398 11.19883 14.42905 14.45188 14.46600 14.47119 14.47976 14.50983 14.57669 14.62314 14.69001 14.81062 14.99521 15.04296 15.09143 15.11494 15.23485 19.32917 19.35609 19.38691 19.48766 19.74169 23.98038 24.01215 24.10426 24.32618 24.35845 24.45209 24.58586 24.60747 24.66364 24.79178 24.94439 24.96748 24.97456 24.97645 24.98844 25.00074 25.16018 25.24148 25.35022 25.38162 25.39875 25.40566 25.41130 25.43050 25.71963 25.80126 25.80471 25.81499 26.12343 26.54342 27.08583 27.16502 28.20787 28.40729 37.01257 50.25702 50.29375 50.49269 67.03140 216.06683 216.23308</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl Cl F O O O N C C C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.620118 -0.593023 -0.564828 -0.426987 -0.776177 -0.874992 -1.213024 0.395076 -0.144620 -0.011442 -0.491399 -0.458699 -0.184161 0.471106 1.044732 0.588873 1.065139 0.688577 -0.955063 -0.330757 0.716047 -0.939002 -0.868133 -0.544464 -0.375999 1.383923 0.576903 -0.246818 0.258604 0.481652 -0.159543 -0.466573 0.110724 -0.295950 -0.089236 0.161748 0.153571 0.180259 0.160759 0.157081 0.154729 0.165555 0.157107 0.184447 0.182729 0.171947 0.180697 0.267440 0.165545 0.166048 0.167701 0.171016 0.170802 0.164688 0.155740 0.157491 0.252558</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">1.7201 3.8061 -7.0649</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2072</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-209.1955 -230.7259 -225.1025</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6254 12.3742 -25.3807</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4791 -9.0513 -3.4278 4.6254 12.3742 -25.3807</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-297.3829 93.5746 -82.1596 78.4151 37.6621 -41.0595 80.9820 -23.8280 -10.8164 14.3925</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14418.0948 -9219.3855 -2143.0174 186.7964 221.5395 0.5585 -352.8555 240.7270 -76.5367 -4282.1195 -2792.6849 -1803.5282 -132.0793 39.1090 46.5822</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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