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        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
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            <parameterList>
               <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 Etofenprox CONF312 gas</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-2024</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
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               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">56</scalar>
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               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">101</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">101</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">784</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">162</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H28O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H28O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0067,1.0755,-.5406;1.6401,-2.2712,-2.8231;1.9122,2.0517,.4325;-3.1757,-1.2407,.0352;-3.1383,.2013,.5477;-1.8876,-1.5286,-.7267;-4.423,-1.4369,-.8285;-3.2933,-2.1684,1.2503;-1.8573,-1.7592,-2.1002;-.665,-1.5451,-.065;-2.9385,2.4245,-.1916;-.6752,-2.0062,-2.773;.5351,-1.7843,-.7187;.5371,-2.0225,-2.0893;-1.6586,2.8171,.5092;-.4521,2.214,.1662;-1.67,3.8125,1.4787;.7162,2.619,.7912;-.4924,4.2173,2.0894;2.8964,-2.2515,-2.1816;.7101,3.6178,1.7529;3.9613,-2.5106,-3.2221;2.3171,.9135,1.0506;1.6096,.2914,2.0729;3.5214,.373,.6087;2.1062,-.8789,2.6312;4.0031,-.7929,1.1778;3.2971,-1.4322,2.1891;-4.0634,.4177,1.107;-2.3056,.32,1.2557;-5.3194,-1.2614,-.2309;-4.4576,-.7533,-1.6753;-4.4822,-2.4573,-1.2102;-3.3046,-3.2118,.9345;-4.2179,-1.9763,1.7991;-2.4666,-2.0477,1.9511;-2.7722,-1.7462,-2.6757;-.6174,-1.3614,1.0015;-3.7958,2.723,.4311;-3.0207,2.984,-1.1276;-.6804,-2.1839,-3.8407;1.4482,-1.7781,-.1384;-.4212,1.4267,-.5787;-2.6077,4.2782,1.7584;-.5121,4.9972,2.8392;2.9401,-3.0143,-1.3942;3.0653,-1.2831,-1.697;1.6366,3.9178,2.2247;3.9535,-1.7426,-3.9947;4.9449,-2.5061,-2.7526;3.8218,-3.4795,-3.7007;.6777,.7056,2.4335;4.068,.8731,-.1805;1.5475,-1.3599,3.4237;4.9399,-1.206,.8265;3.6742,-2.3449,2.6296;</scalar>
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               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476477/Gau-4108127.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476477/"</array>
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               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq</scalar>
                     <list cmlx:templateRef="control">
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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=1,71=1,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Etofenprox CONF312 gas</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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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="56">16 16 16 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 1 1 1 1 1 1</array>
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                            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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4022 1.3951 1.3479 1.4107 1.3715 1.357 1.5308 1.524 1.5297 1.5332 1.1024 1.0995 1.3931 1.3903 1.0915 1.0889 1.091 1.0902 1.0922 1.0904 1.3824 1.0809 1.3874 1.0832 1.5111 1.1008 1.0935 1.3919 1.0825 1.3912 1.0818 1.3918 1.3896 1.3854 1.0843 1.3869 1.0836 1.3866 1.3852 1.082 1.5112 1.0972 1.096 1.0821 1.0894 1.0899 1.0896 1.3902 1.392 1.3885 1.0817 1.3839 1.0825 1.3856 1.0824 1.3892 1.0824 1.0814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">114.4133 118.5919 119.2081 108.9471 109.2558 107.8484 112.496 110.2869 107.8944 109.2513 110.4952 111.1843 109.53 109.6231 106.7188 122.8612 120.5014 116.6251 109.8685 112.6124 111.2148 107.3788 107.2975 108.254 110.5071 110.8975 112.594 107.7622 107.4533 107.4224 121.8732 120.3027 117.8238 122.5824 120.3453 117.0713 114.1191 111.4434 106.0772 109.0793 109.1295 106.6736 120.5188 120.348 119.1323 119.6674 118.447 121.8856 116.5791 124.6912 118.7297 120.49 120.1795 119.3069 119.5463 120.571 119.8811 120.6172 119.6737 119.7089 119.7637 118.8961 121.3166 120.254 120.0062 119.7368 108.1843 110.6155 110.5288 110.2924 110.3248 106.9072 118.9526 119.8882 121.159 111.2466 109.7942 111.3894 108.0018 108.3264 107.9609 123.9471 116.0569 119.9953 119.3958 120.8159 119.7878 119.8535 119.2646 120.8818 121.0414 118.9703 119.9883 120.6733 119.2992 120.0275 119.0328 120.4494 120.5166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-178.9642 60.4671 -57.8427 69.7708 -54.3286 -170.0503 177.8135 -2.1084 -178.0869 61.0101 -57.1967 -87.706 94.0351 -2.1275 178.1893 59.2404 -179.6026 -62.8253 -64.0193 57.1378 173.915 178.9536 -59.8894 56.8879 -112.9148 65.7703 8.3884 -172.9265 128.8958 -52.4191 -61.2685 58.372 -179.9154 177.6047 -62.7548 58.9579 55.7295 175.37 -62.9173 -178.9328 61.6313 -58.7682 -60.071 -179.5069 60.0936 63.1599 -56.276 -176.6755 179.3847 -0.4249 0.6521 -179.1576 -179.1083 0.5198 -0.3438 179.2843 -0.4577 179.8927 179.3565 -0.2932 -0.162 179.7777 -179.8016 0.1381 34.8234 -146.9548 160.1819 -21.5963 -83.6305 94.5913 179.9997 -0.0735 -0.3464 179.5804 -179.7063 0.3733 0.3562 -179.5642 177.9499 -2.5238 -0.2873 179.239 -177.4069 2.4514 0.8359 -179.3058 -178.3432 -0.1275 2.1271 -179.6572 -0.9727 179.6566 179.1691 -0.2016 178.2306 -1.6161 -0.0001 -179.8468 0.5464 -179.6089 179.9188 -0.2365 60.7967 -179.7086 -60.1744 -178.0998 -58.6051 60.9292 -60.2202 59.2745 178.8087 179.4185 -0.3121 -0.9101 179.3593 -179.5017 0.3728 0.8018 -179.3237 0.2635 -179.7315 179.9969 0.0019 -0.0393 179.9269 -179.9117 0.0544 0.489 -179.8964 -179.5161 0.0985 -0.6015 179.7842 179.4326 -0.1817</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">812</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">784</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2670.7281260282</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 784 RedAO= T EigKep= 1.06D-06 NBF= 784</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 779 1.00D-06 EigRej= 8.74D-07 NBFU= 779</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 21 out of a maximum of 302</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="162">0.00217 0.00306 0.00359 0.00477 0.00603 0.00623 0.00644 0.01344 0.01557 0.01611 0.01884 0.02048 0.02198 0.02211 0.02214 0.02225 0.02226 0.02229 0.02236 0.02242 0.02243 0.02244 0.02249 0.02251 0.02253 0.02255 0.02260 0.02263 0.02268 0.02269 0.02276 0.02276 0.02277 0.02279 0.02301 0.02656 0.03241 0.04596 0.05029 0.05389 0.05414 0.05439 0.05480 0.05547 0.05598 0.05705 0.05777 0.05824 0.05890 0.06162 0.07198 0.07815 0.07954 0.08664 0.11319 0.11448 0.12092 0.13674 0.14082 0.15281 0.15569 0.15863 0.15917 0.15955 0.15983 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16011 0.16013 0.16025 0.16057 0.16201 0.16232 0.16507 0.17327 0.21543 0.21997 0.22012 0.22109 0.22123 0.22629 0.23086 0.23246 0.23504 0.23606 0.23995 0.24189 0.24610 0.24907 0.25014 0.27139 0.28370 0.29124 0.29572 0.29964 0.30249 0.31229 0.31615 0.32751 0.33484 0.33634 0.33952 0.34073 0.34133 0.34485 0.34567 0.34648 0.34754 0.34801 0.34832 0.34869 0.34890 0.35001 0.35226 0.35500 0.35570 0.35643 0.35676 0.35702 0.35709 0.35718 0.35749 0.35767 0.35833 0.35874 0.36118 0.36316 0.38253 0.41272 0.42696 0.43209 0.43358 0.43417 0.43765 0.45167 0.46005 0.46174 0.47107 0.47311 0.47406 0.47487 0.47702 0.47782 0.47853 0.48197 0.48287 0.48343 0.49902 0.52963 0.54632 0.55385 0.59369 4.10946</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.21484119e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <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>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.735793e-09</scalar>
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                  </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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4221 1.4145 1.366 1.4296 1.3903 1.3743 1.5401 1.5364 1.5387 1.545 1.1016 1.0975 1.4007 1.3975 1.0939 1.0906 1.093 1.0925 1.0947 1.0924 1.3895 1.0817 1.3939 1.0835 1.5189 1.1006 1.0942 1.3969 1.0836 1.3971 1.0807 1.3973 1.397 1.39 1.0835 1.3941 1.0853 1.3913 1.3927 1.0841 1.5162 1.0975 1.0957 1.0831 1.0923 1.0935 1.0923 1.3953 1.3968 1.3949 1.0818 1.39 1.0832 1.3929 1.0843 1.3967 1.0844 1.0833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">114.2597 118.5275 119.1138 109.2094 108.4827 107.8143 112.7164 110.0678 108.4192 109.2115 109.6567 110.3633 109.6924 110.2588 107.6394 122.9781 120.2091 116.8027 109.6416 111.4377 111.1776 107.7687 107.7202 108.9636 110.0218 110.7728 112.0857 108.1545 107.708 107.9595 121.6743 120.385 117.9385 122.5539 120.2281 117.2132 114.1627 110.7137 105.2941 109.5755 109.3779 107.4282 120.4478 120.967 118.5838 119.4417 118.9504 121.6067 116.1648 124.7566 119.0786 120.2078 120.3815 119.3823 119.3931 120.5678 120.0283 120.5801 119.6801 119.7398 119.5995 118.7379 121.6101 120.1898 120.0315 119.7767 107.4942 109.8588 109.6554 110.9779 111.1777 107.6795 118.8378 119.3641 121.7977 110.5584 110.0556 110.6361 108.5705 108.4157 108.5419 123.794 115.818 120.3876 119.2364 120.1454 120.6143 119.6921 118.6548 121.6508 120.8967 119.1127 119.99 120.5486 119.395 120.0557 119.226 120.3776 120.396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-179.0867 60.6885 -57.7234 70.971 -53.2404 -169.0493 176.9292 -3.0729 -178.683 60.4568 -57.6993 -87.4608 95.1308 -0.881 178.87 60.4196 -179.3775 -61.0071 -62.7858 57.4171 175.7875 179.9986 -59.7985 58.5719 -117.1343 61.6703 3.5166 -177.6787 124.689 -56.5064 -59.8955 59.3303 -178.8983 179.0385 -61.7357 60.0356 56.932 176.1578 -62.0708 -179.7995 60.6688 -59.9826 -60.7662 179.7021 59.0507 62.9437 -56.588 -177.2394 179.0972 -0.3659 0.2545 -179.2085 -178.8617 0.3172 0.0148 179.1938 -0.3027 -179.8599 179.173 -0.3842 -0.2355 179.3844 -179.4377 0.1822 31.3355 -150.6176 156.154 -25.799 -86.3268 91.7201 -179.9293 0.0728 -0.3617 179.6404 -179.8094 0.1883 0.5811 -179.4212 177.9654 -3.2265 -0.101 178.7071 -177.2808 2.6649 0.7821 -179.2722 -177.8546 -0.5229 3.3308 -179.3375 -0.8511 179.6506 179.2033 -0.2951 177.8124 -2.4252 0.4584 -179.7792 0.2299 -179.5265 179.7295 -0.0268 60.0465 179.9809 -60.0707 -179.8005 -59.8661 60.0823 -59.9753 59.9591 179.9075 178.5655 -0.7277 -1.1746 179.5322 -178.6875 0.7794 1.0726 -179.4605 0.3459 -179.3679 179.6358 -0.078 -0.1335 179.5565 -179.584 0.106 0.5766 -179.6513 -179.7121 0.06 -0.6835 179.5444 179.6285</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0671310635</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">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.950815"
                                 y3="-1.023996"
                                 z3="-0.797188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.095967"
                                 y3="-2.146098"
                                 z3="-1.221304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.593829"
                                 y3="2.651787"
                                 z3="-0.938754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.150182"
                                 y3="-2.416609"
                                 z3="0.976044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.902028"
                                 y3="-1.137453"
                                 z3="0.599528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.741896"
                                 y3="-2.351397"
                                 z3="0.397254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.93444"
                                 y3="-3.629568"
                                 z3="0.472298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.092953"
                                 y3="-2.49495"
                                 z3="2.50622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.300994"
                                 y3="-3.199851"
                                 z3="-0.615831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.16525"
                                 y3="-1.401683"
                                 z3="0.853431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.596485"
                                 y3="0.122726"
                                 z3="-1.260366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.977531"
                                 y3="-3.114511"
                                 z3="-1.134638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.451317"
                                 y3="-1.292001"
                                 z3="0.344673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.870827"
                                 y3="-2.15865"
                                 z3="-0.659469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.838792"
                                 y3="1.404579"
                                 z3="-1.002976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.448039"
                                 y3="1.425126"
                                 z3="-1.053327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.527756"
                                 y3="2.584434"
                                 z3="-0.749511">
                              <property dictRef="g:atomicType">
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                              </property>
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2.50673 2.51448 2.52480 2.52730 2.52941 2.53578 2.54735 2.55396 2.55949 2.56632 2.56727 2.58775 2.59895 2.61352 2.63284 2.64070 2.64568 2.64804 2.65524 2.66007 2.66611 2.67323 2.68274 2.69084 2.69466 2.70426 2.71929 2.72796 2.73484 2.73591 2.75229 2.75527 2.75651 2.76309 2.76614 2.77293 2.77482 2.77651 2.78293 2.78859 2.79261 2.79827 2.80488 2.81313 2.81677 2.82432 2.82783 2.83724 2.84854 2.85283 2.85622 2.87134 2.87515 2.88261 2.88846 2.89860 2.90487 2.91010 2.92578 2.93403 2.94398 2.94944 2.95788 2.96040 2.97382 2.99160 2.99582 2.99847 3.00870 3.01573 3.02197 3.03679 3.05382 3.07615 3.08957 3.09628 3.10590 3.11720 3.12875 3.14585 3.15294 3.15978 3.17300 3.17845 3.19129 3.19753 3.20003 3.22517 3.23955 3.25569 3.27467 3.27800 3.29580 3.31062 3.32975 3.33816 3.35244 3.36615 3.40006 3.41064 3.41295 3.43266 3.44633 3.46809 3.47262 3.50289 3.54158 3.55177 3.56185 3.58000 3.62662 3.64457 3.65582 3.68070 3.70403 3.71806 3.72465 3.75083 3.79129 3.81042 3.81467 3.82042 3.82158 3.82470 3.83322 3.84670 3.85245 3.87837 3.99637 4.01509 4.03894 4.04049 4.09359 4.10053 4.11403 4.13621 4.15553 4.17265 4.18183 4.19734 4.20037 4.20908 4.24883 4.28537 4.30650 4.31036 4.33576 4.37809 4.47978 4.85936 4.85975 4.89081 5.07552 5.17611 5.20520 5.43204 5.48103 5.48538 5.76344 5.85982 5.93874 23.62622 23.67282 23.67770 23.85731 23.88225 23.89171 23.90622 23.96330 23.97573 23.98768 23.99426 23.99717 23.99985 24.00424 24.00881 24.02944 24.09409 24.10103 24.11187 24.11659 24.12034 24.15246 24.21481 24.21895 24.23707 49.98702 49.99900 50.00402</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9153 1.5935 1.6229</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4517</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.8440 -171.5723 -168.6849</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1583 0.0113 0.1072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5230 -8.2052 -5.3178 -0.1583 0.0113 0.1072</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.1629 7.5165 -0.0323 -34.6582 25.4357 -4.0616 4.8324 -9.6144 -10.0019 -2.3952</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6620.2962 -5613.6620 -1720.1688 -39.2403 11.0276 -96.6257 12.1425 13.0343 38.9915 -2140.4109 -1466.9880 -1303.4185 -35.8485 -32.2327 26.1924</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">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.982017"
                                 y3="-1.023261"
                                 z3="-0.796395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.135377"
                                 y3="-2.104349"
                                 z3="-1.242307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.604154"
                                 y3="2.622326"
                                 z3="-0.914899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.144772"
                                 y3="-2.452848"
                                 z3="0.961748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.907949"
                                 y3="-1.160251"
                                 z3="0.617151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.724272"
                                 y3="-2.370955"
                                 z3="0.382198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.941525"
                                 y3="-3.650276"
                                 z3="0.4149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.08338"
                                 y3="-2.569398"
                                 z3="2.501154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.248135"
                                 y3="-3.252643"
                                 z3="-0.596553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.152705"
                                 y3="-1.370181"
                                 z3="0.809118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.647823"
                                 y3="0.145921"
                                 z3="-1.232896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.036177"
                                 y3="-3.142349"
                                 z3="-1.115303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.443268"
                                 y3="-1.236346"
                                 z3="0.299578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.89407"
                                 y3="-2.132615"
                                 z3="-0.672789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.872584"
                                 y3="1.429651"
                                 z3="-0.991668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.475667"
                                 y3="1.423547"
                                 z3="-1.021857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.548296"
                                 y3="2.633598"
                                 z3="-0.778245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.784164"
                                 y3="2.615734"
                                 z3="-0.841102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.841583"
                                 y3="3.823856"
                                 z3="-0.612573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.030994"
                                 y3="-1.05207"
                                 z3="-0.875656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.449155"
                                 y3="3.821339"
                                 z3="-0.640766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.307651"
                                 y3="-1.242262"
                                 z3="-1.671136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.335249"
                                 y3="2.357612"
                                 z3="0.218274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.766512"
                                 y3="2.094831"
                                 z3="1.465058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.723112"
                                 y3="2.357941"
                                 z3="0.060689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.599119"
                                 y3="1.808102"
                                 z3="2.546924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.539664"
                                 y3="2.072642"
                                 z3="1.148764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.983893"
                                 y3="1.788556"
                                 z3="2.398226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.924656"
                                 y3="-1.205822"
                                 z3="1.038818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.403268"
                                 y3="-0.291689"
                                 z3="1.059073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.935278"
                                 y3="-3.670168"
                                 z3="0.871709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.073195"
                                 y3="-3.581462"
                                 z3="-0.665547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.446973"
                                 y3="-4.595468"
                                 z3="0.652962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.544256"
                                 y3="-3.475809"
                                 z3="2.786456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.090486"
                                 y3="-2.623261"
                                 z3="2.926921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.569857"
                                 y3="-1.719903"
                                 z3="2.95723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.882855"
                                 y3="-4.041139"
                                 z3="-0.978077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.162798"
                                 y3="-0.650047"
                                 z3="1.554696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.642895"
                                 y3="0.223375"
                                 z3="-0.769087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.797207"
                                 y3="0.008609"
                                 z3="-2.308128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.391993"
                                 y3="-3.82943"
                                 z3="-1.873933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.069225"
                                 y3="-0.434477"
                                 z3="0.664491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.931635"
                                 y3="0.49751"
                                 z3="-1.16518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.632979"
                                 y3="2.641985"
                                 z3="-0.742057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.375167"
                                 y3="4.753971"
                                 z3="-0.453109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.230541"
                                 y3="-1.091175"
                                 z3="0.202831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.569464"
                                 y3="-0.082567"
                                 z3="-1.093718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.874003"
                                 y3="4.729335"
                                 z3="-0.507407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.101836"
                                 y3="-1.198642"
                                 z3="-2.742943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.025399"
                                 y3="-0.455742"
                                 z3="-1.422048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.760968"
                                 y3="-2.210199"
                                 z3="-1.445925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.308663"
                                 y3="2.103024"
                                 z3="1.584341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.134743"
                                 y3="2.574177"
                                 z3="-0.917638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.154605"
                                 y3="1.594028"
                                 z3="3.512524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.616255"
                                 y3="2.067118"
                                 z3="1.019297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.622376"
                                 y3="1.55932"
                                 z3="3.242818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.26569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.982,-1.0233,-.7964;3.1354,-2.1043,-1.2423;.6042,2.6223,-.9149;-2.1448,-2.4528,.9617;-2.9079,-1.1603,.6172;-.7243,-2.371,.3822;-2.9415,-3.6503,.4149;-2.0834,-2.5694,2.5012;-.2481,-3.2526,-.5966;.1527,-1.3702,.8091;-3.6478,.1459,-1.2329;1.0362,-3.1423,-1.1153;1.4433,-1.2363,.2996;1.8941,-2.1326,-.6728;-2.8726,1.4297,-.9917;-1.4757,1.4235,-1.0219;-3.5483,2.6336,-.7782;-.7842,2.6157,-.8411;-2.8416,3.8239,-.6126;4.031,-1.0521,-.8757;-1.4492,3.8213,-.6408;5.3077,-1.2423,-1.6711;1.3352,2.3576,.2183;.7665,2.0948,1.4651;2.7231,2.3579,.0607;1.5991,1.8081,2.5469;3.5397,2.0726,1.1488;2.9839,1.7886,2.3982;-3.9247,-1.2058,1.0388;-2.4033,-.2917,1.0591;-3.9353,-3.6702,.8717;-3.0732,-3.5815,-.6655;-2.447,-4.5955,.653;-1.5443,-3.4758,2.7865;-3.0905,-2.6233,2.9269;-1.5699,-1.7199,2.9572;-.8829,-4.0411,-.9781;-.1628,-.65,1.5547;-4.6429,.2234,-.7691;-3.7972,.0086,-2.3081;1.392,-3.8294,-1.8739;2.0692,-.4345,.6645;-.9316,.4975,-1.1652;-4.633,2.642,-.7421;-3.3752,4.754,-.4531;4.2305,-1.0912,.2028;3.5695,-.0826,-1.0937;-.874,4.7293,-.5074;5.1018,-1.1986,-2.7429;6.0254,-.4557,-1.422;5.761,-2.2102,-1.4459;-.3087,2.103,1.5843;3.1347,2.5742,-.9176;1.1546,1.594,3.5125;4.6163,2.0671,1.0193;3.6224,1.5593,3.2428;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1951806 0.1635534 0.1108800</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= 806 806 806 806 806 MxSgAt= 56 MxSgA2= 56.</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= 784 RedAO= T EigKep= 1.09D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 779 1.00D-06 EigRej= 9.14D-07 NBFU= 779</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= 806 806 806 806 806 MxSgAt= 56 MxSgA2= 56.</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">-3.60116605e-01 6.26928889e-01 6.38512828e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893172 -0.003321102 -0.009968813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003106717 -0.002381860 -0.010665042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006481369 0.004790400 -0.009174739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876794 -0.001209802 -0.000254421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001183988 -0.004395981 0.010283168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075354 -0.000557755 0.000447599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004858656 -0.000208721 -0.002731775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000464285 -0.003208989 0.005053822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004858342 -0.000408860 -0.003637466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000479670 0.000846697 0.005877651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722883 0.011066071 0.000638640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000584305 -0.000602032 -0.005171120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005351084 0.000249121 0.004727888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006699991 0.001495190 0.003629736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000874534 -0.000005559 -0.000480840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178307 -0.003300342 -0.004636309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004365273 0.002529347 0.001438788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006741576 0.002866989 0.002430028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000294790 0.003792616 0.003791684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010017636 0.000648473 0.005075213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004322416 0.002560342 0.002058496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002505686 -0.000652570 -0.001704935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003272462 -0.005898194 0.002733719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005309756 0.001315148 0.002779841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003516256 0.001249940 -0.003674155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002761471 -0.002166438 0.003718184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004483337 -0.001686841 -0.002009759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001575078 -0.004470782 0.002124581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858156 0.000937772 -0.000715582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000519972 0.000736209 -0.001156157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239874 0.000675474 0.001216483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001042272 0.001665403 -0.000341195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381387 -0.001622211 -0.000286371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104757 -0.001463030 -0.001011976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001597900 0.000599441 0.000711586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001242622 0.000357367 0.000568777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373810 0.000047008 -0.000384652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076406 0.000448756 0.000227148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000946523 -0.001057548 0.000418437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070284 -0.000262619 -0.001362092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001198514 -0.000260363 -0.000890322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087509 0.000248332 -0.000728084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088473 -0.000322937 0.000658354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128652 0.000457422 0.000346128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011810 0.001156667 0.001113209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001310257 -0.001097609 0.000396320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197037 0.000993183 -0.000059870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275453 -0.000720626 -0.000187716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094559 0.001589535 -0.001295104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002310346 0.000078264 0.001374122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001349122 -0.001682348 -0.000628760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038892 0.000993201 -0.001042198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000721098 0.001199423 -0.000613884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819617 -0.000775321 0.001045968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230429 -0.000615498 -0.000600070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000513087 -0.001237856 0.000527836</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011066071</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002996077</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">-1195.55595190029</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595247138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000571097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595246670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595248013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595248041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595248054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595248031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595248041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-1195.55595248</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190310899719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.103070151375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.056511695454e+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= 11323286490 LenY= 11322626334</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">PT155218.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  8 06:05:13 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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.013847 -0.100035 -0.006993 -0.176390 -0.480602 0.662850 -0.272380 -0.386916 -0.394163 -0.205482 -0.241355 -0.493427 0.588436 -0.623886 0.340745 0.264757 -0.524837 -0.545406 -0.353158 0.054404 0.473692 -0.590862 -0.410780 -0.087379 -0.117850 -0.074769 0.053222 -0.229413 0.135393 0.137845 0.140266 0.157786 0.141552 0.152560 0.139472 0.136364 0.115404 0.105273 0.116869 0.187866 0.116381 0.157255 0.179400 0.111706 0.127593 0.150310 0.168144 0.125356 0.147461 0.140655 0.146811 0.157984 0.130908 0.120873 0.122903 0.121432</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.029062 -0.113492 -0.011148 -0.109548 -0.513141 0.663685 -0.283157 -0.428830 -0.415927 -0.180134 -0.218629 -0.506761 0.652377 -0.678055 0.295095 0.264383 -0.518368 -0.563194 -0.364623 0.087507 0.506745 -0.586713 -0.398761 -0.102863 -0.117624 -0.071813 0.037474 -0.238418 0.138369 0.137926 0.140872 0.162139 0.140948 0.153076 0.139277 0.139789 0.118625 0.108920 0.120623 0.189358 0.118578 0.155401 0.189020 0.114167 0.129817 0.151525 0.164763 0.126715 0.148198 0.141327 0.147622 0.161540 0.134254 0.122310 0.124054 0.123780</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">-3.96990764e-01 6.58479077e-01 6.71467112e-01</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">-1.0090 1.6737 1.7067</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5947</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.5903 -171.3896 -169.0523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0362 -0.1441 -0.2184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7538 -8.0455 -5.7082 0.0362 -0.1441 -0.2184</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.2470 6.7422 1.1862 -36.3659 28.7528 -4.4052 5.4502 -9.4052 -11.2665 -1.0722</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6658.7601 -5598.9680 -1751.8256 -34.9349 12.4014 -99.9912 6.7804 12.7439 39.3172 -2155.8991 -1479.5237 -1314.8902 -42.0019 -31.7851 24.6793</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.308663"
                        y3="2.103024"
                        z3="1.584341">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="3.134743"
                        y3="2.574177"
                        z3="-0.917638">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="1.154605"
                        y3="1.594028"
                        z3="3.512524">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="4.616255"
                        y3="2.067118"
                        z3="1.019297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="3.622376"
                        y3="1.55932"
                        z3="3.242818">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.982,-1.0233,-.7964;3.1354,-2.1043,-1.2423;.6042,2.6223,-.9149;-2.1448,-2.4528,.9617;-2.9079,-1.1603,.6172;-.7243,-2.371,.3822;-2.9415,-3.6503,.4149;-2.0834,-2.5694,2.5012;-.2481,-3.2526,-.5966;.1527,-1.3702,.8091;-3.6478,.1459,-1.2329;1.0362,-3.1423,-1.1153;1.4433,-1.2363,.2996;1.8941,-2.1326,-.6728;-2.8726,1.4297,-.9917;-1.4757,1.4235,-1.0219;-3.5483,2.6336,-.7782;-.7842,2.6157,-.8411;-2.8416,3.8239,-.6126;4.031,-1.0521,-.8757;-1.4492,3.8213,-.6408;5.3077,-1.2423,-1.6711;1.3352,2.3576,.2183;.7665,2.0948,1.4651;2.7231,2.3579,.0607;1.5991,1.8081,2.5469;3.5397,2.0726,1.1488;2.9839,1.7886,2.3982;-3.9247,-1.2058,1.0388;-2.4033,-.2917,1.0591;-3.9353,-3.6702,.8717;-3.0732,-3.5815,-.6655;-2.447,-4.5955,.653;-1.5443,-3.4758,2.7865;-3.0905,-2.6233,2.9269;-1.5699,-1.7199,2.9572;-.8829,-4.0411,-.9781;-.1628,-.65,1.5547;-4.6429,.2234,-.7691;-3.7972,.0086,-2.3081;1.392,-3.8294,-1.8739;2.0692,-.4345,.6645;-.9316,.4975,-1.1652;-4.633,2.642,-.7421;-3.3752,4.754,-.4531;4.2305,-1.0912,.2028;3.5695,-.0826,-1.0937;-.874,4.7293,-.5074;5.1018,-1.1986,-2.7429;6.0254,-.4557,-1.422;5.761,-2.2102,-1.4459;-.3087,2.103,1.5843;3.1347,2.5742,-.9176;1.1546,1.594,3.5125;4.6163,2.0671,1.0193;3.6224,1.5593,3.2428;</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 Etofenprox CONF312 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 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 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4221 1.4145 1.366 1.4296 1.3903 1.3743 1.5401 1.5364 1.5387 1.545 1.1016 1.0975 1.4007 1.3975 1.0939 1.0906 1.093 1.0925 1.0947 1.0924 1.3895 1.0817 1.3939 1.0835 1.5189 1.1006 1.0942 1.3969 1.0836 1.3971 1.0807 1.3973 1.397 1.39 1.0835 1.3941 1.0853 1.3913 1.3927 1.0841 1.5162 1.0975 1.0957 1.0831 1.0923 1.0935 1.0923 1.3953 1.3968 1.3949 1.0818 1.39 1.0832 1.3929 1.0843 1.3967 1.0844 1.0833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">114.2597 118.5275 119.1138 109.2094 108.4827 107.8143 112.7164 110.0678 108.4192 109.2115 109.6567 110.3633 109.6924 110.2588 107.6394 122.9781 120.2091 116.8027 109.6416 111.4377 111.1776 107.7687 107.7202 108.9636 110.0218 110.7728 112.0857 108.1545 107.708 107.9595 121.6743 120.385 117.9385 122.5539 120.2281 117.2132 114.1627 110.7137 105.2941 109.5755 109.3779 107.4282 120.4478 120.967 118.5838 119.4417 118.9504 121.6067 116.1648 124.7566 119.0786 120.2078 120.3815 119.3823 119.3931 120.5678 120.0283 120.5801 119.6801 119.7398 119.5995 118.7379 121.6101 120.1898 120.0315 119.7767 107.4942 109.8588 109.6554 110.9779 111.1777 107.6795 118.8378 119.3641 121.7977 110.5584 110.0556 110.6361 108.5705 108.4157 108.5419 123.794 115.818 120.3876 119.2364 120.1454 120.6143 119.6921 118.6548 121.6508 120.8967 119.1127 119.99 120.5486 119.395 120.0557 119.226 120.3776 120.396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-179.0867 60.6885 -57.7234 70.971 -53.2404 -169.0493 176.9292 -3.0729 -178.683 60.4568 -57.6993 -87.4608 95.1308 -0.881 178.87 60.4196 -179.3775 -61.0071 -62.7858 57.4171 175.7875 179.9986 -59.7985 58.5719 -117.1343 61.6703 3.5166 -177.6787 124.689 -56.5064 -59.8955 59.3303 -178.8983 179.0385 -61.7357 60.0356 56.932 176.1578 -62.0708 -179.7995 60.6688 -59.9826 -60.7662 179.7021 59.0507 62.9437 -56.588 -177.2394 179.0972 -0.3659 0.2545 -179.2085 -178.8617 0.3172 0.0148 179.1938 -0.3027 -179.8599 179.173 -0.3842 -0.2355 179.3844 -179.4377 0.1822 31.3355 -150.6176 156.154 -25.799 -86.3268 91.7201 -179.9293 0.0728 -0.3617 179.6404 -179.8094 0.1883 0.5811 -179.4212 177.9654 -3.2265 -0.101 178.7071 -177.2808 2.6649 0.7821 -179.2722 -177.8546 -0.5229 3.3308 -179.3375 -0.8511 179.6506 179.2033 -0.2951 177.8124 -2.4252 0.4584 -179.7792 0.2299 -179.5265 179.7295 -0.0268 60.0465 179.9809 -60.0707 -179.8005 -59.8661 60.0823 -59.9753 59.9591 179.9075 178.5655 -0.7277 -1.1746 179.5322 -178.6875 0.7794 1.0726 -179.4605 0.3459 -179.3679 179.6358 -0.078 -0.1335 179.5565 -179.584 0.106 0.5766 -179.6513 -179.7121 0.06 -0.6835 179.5444 179.6285 -0.1435</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="162">0.00194 0.00214 0.00253 0.00258 0.00341 0.00346 0.00627 0.00731 0.01277 0.01335 0.01478 0.01693 0.01737 0.01742 0.01763 0.01769 0.01825 0.01828 0.02028 0.02105 0.02148 0.02211 0.02243 0.02308 0.02344 0.02399 0.02421 0.02516 0.02594 0.02706 0.02807 0.02884 0.02916 0.02945 0.03060 0.03126 0.03584 0.04387 0.04476 0.04533 0.04579 0.04671 0.04739 0.04836 0.04895 0.04933 0.05037 0.05672 0.05803 0.06073 0.06220 0.07512 0.08168 0.08642 0.10047 0.10094 0.10616 0.10769 0.10793 0.11114 0.11199 0.11287 0.11450 0.11797 0.11812 0.11834 0.12019 0.12178 0.12299 0.12337 0.12367 0.12424 0.12441 0.12766 0.13461 0.13585 0.14035 0.14319 0.14925 0.15494 0.16403 0.16595 0.17020 0.17611 0.18013 0.18066 0.18172 0.18730 0.19030 0.19224 0.19242 0.19358 0.19595 0.20243 0.20918 0.21510 0.23296 0.23945 0.24218 0.24785 0.25875 0.27070 0.27257 0.27946 0.28518 0.29001 0.29679 0.30086 0.30569 0.31076 0.31245 0.31621 0.31817 0.31979 0.32516 0.32798 0.32862 0.33014 0.33186 0.33365 0.33414 0.33498 0.33524 0.33645 0.34157 0.34283 0.34418 0.34820 0.35240 0.35360 0.35448 0.35541 0.35578 0.35763 0.35823 0.35906 0.35942 0.35971 0.36051 0.36348 0.36478 0.36582 0.37495 0.38809 0.39802 0.40160 0.41081 0.41474 0.43291 0.45545 0.45720 0.46292 0.46529 0.46581 0.46608 0.47438 0.49280 0.49665 0.51147 0.53127 0.55013 2.75554</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.31 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">0.00057254 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="292">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="292">2.68738 2.67302 2.58139 2.70162 2.62727 2.59702 2.91042 2.90330 2.90778 2.91969 2.08177 2.07388 2.64699 2.64082 2.06717 2.06096 2.06547 2.06459 2.06875 2.06435 2.62578 2.04419 2.63418 2.04756 2.87036 2.07980 2.06776 2.63978 2.04772 2.64022 2.04228 2.64043 2.63996 2.62676 2.04759 2.63453 2.05096 2.62926 2.63185 2.04864 2.86517 2.07395 2.07052 2.04671 2.06407 2.06648 2.06415 2.63682 2.63953 2.63607 2.04431 2.62669 2.04695 2.63215 2.04911 2.63936 2.04915 2.04715 1.99421 2.06869 2.07893 1.90606 1.89338 1.88171 1.96727 1.92105 1.89227 1.90610 1.91387 1.92620 1.91449 1.92438 1.87866 2.14637 2.09804 2.03859 1.91361 1.94495 1.94042 1.88092 1.88007 1.90177 1.92024 1.93335 1.95626 1.88765 1.87986 1.88425 2.12362 2.10112 2.05842 2.13897 2.09838 2.04576 1.99252 1.93232 1.83773 1.91245 1.90900 1.87498 2.10221 2.11127 2.06968 2.08465 2.07608 2.12244 2.02746 2.17741 2.07831 2.09802 2.10105 2.08361 2.08380 2.10431 2.09489 2.10452 2.08881 2.08985 2.08740 2.07237 2.12250 2.09771 2.09495 2.09050 1.87613 1.91740 1.91385 1.93693 1.94042 1.87936 2.07411 2.08330 2.12577 1.92961 1.92083 1.93097 1.89491 1.89221 1.89441 2.16061 2.02141 2.10116 2.08107 2.09693 2.10512 2.08902 2.07092 2.12321 2.11004 2.07891 2.09422 2.10397 2.08384 2.09537 2.08089 2.10099 2.10131 -3.12565 1.05921 -1.00746 1.23868 -0.92922 -2.95047 3.08800 -0.05363 -3.11861 1.05517 -1.00704 -1.52648 1.66035 -0.01538 3.12187 1.05452 -3.13073 -1.06478 -1.09582 1.00212 3.06807 3.14157 -1.04368 1.02227 -2.04438 1.07635 0.06138 -3.10108 2.17623 -0.98622 -1.04537 1.03551 -3.12236 3.12481 -1.07749 1.04782 0.99365 3.07453 -1.08334 -3.13809 1.05887 -1.04689 -1.06057 3.13639 1.03063 1.09857 -0.98765 -3.09341 3.12584 -0.00639 0.00444 -3.12778 -3.12173 0.00554 0.00026 3.12752 -0.00528 -3.13915 3.12716 -0.00671 -0.00411 3.13085 -3.13178 0.00318 0.54691 -2.62877 2.72540 -0.45028 -1.50669 1.60082 -3.14036 0.00127 -0.00631 3.13532 -3.13827 0.00329 0.01014 -3.13149 3.10608 -0.05631 -0.00176 3.11903 -3.09413 0.04651 0.01365 -3.12889 -3.10415 -0.00913 0.05813 -3.13003 -0.01485 3.13549 3.12769 -0.00515 3.10341 -0.04233 0.00800 -3.13774 0.00401 -3.13333 3.13687 -0.00047 1.04801 3.14126 -1.04843 -3.13811 -1.04486 1.04863 -1.04677 1.04648 3.13998 3.11656 -0.01270 -0.02050 3.13343 -3.11869 0.01360 0.01872 -3.13218 0.00604 -3.13056 3.13524 -0.00136 -0.00233 3.13385 -3.13433 0.00185 0.01006 -3.13551 -3.13657 0.00105 -0.01193 3.13364 3.13511 -0.00251</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="292">2.68735 2.67297 2.58139 2.70156 2.62727 2.59700 2.91044 2.90331 2.90778 2.91969 2.08177 2.07389 2.64698 2.64083 2.06717 2.06096 2.06547 2.06459 2.06875 2.06435 2.62580 2.04419 2.63417 2.04756 2.87041 2.07981 2.06775 2.63978 2.04772 2.64024 2.04228 2.64039 2.63999 2.62680 2.04760 2.63451 2.05096 2.62923 2.63188 2.04864 2.86519 2.07397 2.07052 2.04671 2.06408 2.06649 2.06415 2.63683 2.63953 2.63606 2.04432 2.62670 2.04695 2.63216 2.04912 2.63937 2.04915 2.04715 1.99422 2.06872 2.07898 1.90608 1.89337 1.88172 1.96725 1.92102 1.89230 1.90610 1.91389 1.92619 1.91447 1.92439 1.87865 2.14638 2.09802 2.03861 1.91360 1.94491 1.94042 1.88095 1.88008 1.90179 1.92022 1.93334 1.95623 1.88767 1.87988 1.88428 2.12361 2.10112 2.05842 2.13896 2.09837 2.04577 1.99253 1.93233 1.83777 1.91243 1.90896 1.87498 2.10220 2.11128 2.06968 2.08465 2.07610 2.12241 2.02746 2.17740 2.07833 2.09804 2.10101 2.08363 2.08379 2.10431 2.09489 2.10451 2.08881 2.08987 2.08746 2.07231 2.12250 2.09771 2.09496 2.09048 1.87613 1.91740 1.91389 1.93693 1.94039 1.87934 2.07411 2.08329 2.12577 1.92959 1.92082 1.93096 1.89493 1.89221 1.89443 2.16059 2.02142 2.10117 2.08107 2.09690 2.10515 2.08901 2.07091 2.12323 2.11004 2.07891 2.09423 2.10398 2.08383 2.09537 2.08089 2.10099 2.10130 -3.12592 1.05895 -1.00772 1.23900 -0.92888 -2.95016 3.08861 -0.05297 -3.11895 1.05483 -1.00739 -1.52554 1.66135 -0.01601 3.12136 1.05453 -3.13071 -1.06477 -1.09580 1.00216 3.06810 3.14156 -1.04367 1.02227 -2.04453 1.07628 0.06122 -3.10117 2.17608 -0.98630 -1.04525 1.03563 -3.12225 3.12493 -1.07737 1.04792 0.99378 3.07467 -1.08322 -3.13812 1.05884 -1.04693 -1.06058 3.13638 1.03061 1.09855 -0.98768 -3.09345 3.12590 -0.00631 0.00444 -3.12777 -3.12179 0.00546 0.00026 3.12751 -0.00527 -3.13914 3.12716 -0.00671 -0.00412 3.13084 -3.13178 0.00317 0.54640 -2.62937 2.72490 -0.45087 -1.50722 1.60019 -3.14033 0.00126 -0.00628 3.13531 -3.13830 0.00330 0.01012 -3.13147 3.10599 -0.05635 -0.00176 3.11908 -3.09406 0.04658 0.01364 -3.12891 -3.10406 -0.00912 0.05817 -3.13007 -0.01484 3.13551 3.12770 -0.00513 3.10333 -0.04240 0.00799 -3.13774 0.00401 -3.13334 3.13687 -0.00048 1.04798 3.14123 -1.04845 -3.13814 -1.04489 1.04862 -1.04684 1.04641 3.13992 3.11673 -0.01255 -0.02046 3.13345 -3.11887 0.01343 0.01866 -3.13223 0.00604 -3.13057 3.13526 -0.00135 -0.00230 3.13386 -3.13431 0.00184 0.01003 -3.13552 -3.13659 0.00104 -0.01192 3.13364 3.13515 -0.00248</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">0.000012 0.000003 0.002837 0.000573</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">-1.163745e-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">812</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">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2660.7593639840</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">-0.0677602627</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">C25H28O3</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">0.1951806 0.1635534 0.1108800</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= 784 RedAO= T EigKep= 1.09D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 779 1.00D-06 EigRej= 9.14D-07 NBFU= 779</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= 806 806 806 806 806 MxSgAt= 56 MxSgA2= 56.</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">-1195.55595248026</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.55595248</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190310899804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.103070146852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.056511690847e+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= 11323286490 LenY= 11322626334</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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">17319 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= 770000000 NMat= 168 IRICut= 420 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 74.68% of shell-pairs survive, threshold= 0.20 IRatSp=75.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 6.85D-14 1.00D-09 XBig12= 3.84D+02 6.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 6.85D-14 1.00D-09 XBig12= 8.51D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 6.85D-14 1.00D-09 XBig12= 6.46D-01 6.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 6.85D-14 1.00D-09 XBig12= 2.79D-03 3.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 6.85D-14 1.00D-09 XBig12= 6.46D-06 1.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 5 Test12= 6.85D-14 1.00D-09 XBig12= 8.91D-09 6.33D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 6 Test12= 6.85D-14 1.00D-09 XBig12= 9.58D-12 1.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 6.85D-14 1.00D-09 XBig12= 1.12D-14 8.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1033 with 171 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 298.95 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">364.336 8.015 287.076 -3.706 6.354 245.450</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">533.991 13.842 425.065 -17.729 22.986 416.205</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">PT103507.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  8 09:44:14 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16785 -19.14407 -19.13022 -10.24740 -10.24214 -10.22926 -10.22459 -10.22227 -10.21718 -10.19373 -10.19090 -10.18885 -10.18691 -10.18682 -10.18448 -10.18405 -10.18200 -10.18079 -10.18032 -10.17885 -10.16924 -10.16620 -10.16538 -10.16453 -10.16338 -10.16175 -10.16126 -10.15469 -1.08832 -1.05965 -1.04441 -0.87638 -0.86263 -0.85681 -0.81753 -0.78422 -0.77273 -0.76981 -0.76087 -0.74336 -0.73881 -0.71811 -0.71038 -0.68881 -0.65849 -0.64796 -0.64121 -0.62236 -0.60882 -0.60543 -0.58917 -0.58721 -0.55465 -0.55133 -0.53577 -0.52077 -0.50832 -0.49884 -0.49157 -0.48507 -0.48210 -0.47936 -0.47631 -0.46372 -0.45529 -0.45347 -0.44504 -0.44322 -0.43675 -0.42908 -0.42028 -0.41853 -0.41271 -0.40736 -0.40600 -0.40304 -0.39633 -0.38912 -0.38758 -0.38247 -0.37845 -0.37572 -0.37300 -0.36898 -0.35921 -0.35752 -0.34880 -0.34371 -0.34154 -0.33719 -0.33114 -0.32201 -0.31220 -0.30732 -0.27145 -0.26954 -0.26361 -0.25704 -0.24955 -0.23708 -0.21380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="678">-0.03540 -0.02333 -0.01984 -0.01201 -0.00690 -0.00549 0.00050 0.00672 0.00819 0.01056 0.01945 0.02184 0.02536 0.02631 0.03230 0.03593 0.03881 0.04006 0.04482 0.04715 0.04922 0.05584 0.05875 0.06058 0.06562 0.06716 0.06867 0.07170 0.07491 0.07635 0.08028 0.08168 0.08646 0.09022 0.09189 0.09455 0.10215 0.10387 0.10505 0.10673 0.11015 0.11206 0.11808 0.12037 0.12231 0.12649 0.12760 0.13100 0.13273 0.13476 0.13936 0.13989 0.14059 0.14257 0.14440 0.14882 0.15025 0.15381 0.15448 0.15512 0.15855 0.16145 0.16839 0.17002 0.17350 0.17437 0.17726 0.17861 0.18029 0.18252 0.18451 0.18545 0.18867 0.19209 0.19354 0.19503 0.19628 0.19906 0.19978 0.20138 0.20507 0.20637 0.20909 0.21027 0.21195 0.21249 0.21839 0.22016 0.22192 0.22322 0.22503 0.22651 0.22803 0.23036 0.23185 0.23319 0.23627 0.23739 0.23945 0.24067 0.24427 0.24601 0.24841 0.24985 0.25303 0.25714 0.25780 0.25962 0.26221 0.26337 0.26702 0.26795 0.27211 0.27368 0.27573 0.27810 0.27950 0.28159 0.28449 0.28537 0.28872 0.29045 0.29436 0.29612 0.29841 0.30243 0.30343 0.30603 0.31213 0.31241 0.31629 0.31693 0.32323 0.32493 0.32843 0.33439 0.33619 0.33920 0.34304 0.34536 0.34702 0.34783 0.34996 0.35541 0.35740 0.36674 0.36859 0.37363 0.37515 0.38192 0.38689 0.38968 0.39547 0.39803 0.40108 0.40480 0.40951 0.41281 0.41832 0.42202 0.42629 0.43184 0.43928 0.44142 0.45140 0.45667 0.46791 0.47866 0.48297 0.48844 0.49816 0.50287 0.50834 0.51337 0.51861 0.52256 0.52488 0.52700 0.53386 0.53998 0.54291 0.54897 0.55383 0.55741 0.56161 0.56631 0.56937 0.57229 0.57641 0.58270 0.58654 0.59088 0.59384 0.59747 0.60219 0.60545 0.60959 0.61417 0.61947 0.62200 0.62508 0.62863 0.63229 0.63409 0.63519 0.64273 0.64442 0.64587 0.65214 0.65379 0.66144 0.66350 0.66800 0.67137 0.67918 0.67946 0.68316 0.68820 0.68935 0.69369 0.69410 0.69751 0.70266 0.70385 0.70659 0.70917 0.71166 0.72154 0.72214 0.72803 0.72958 0.73381 0.73800 0.74129 0.74394 0.74761 0.75140 0.75574 0.75875 0.75944 0.76240 0.76694 0.77349 0.77551 0.78527 0.78780 0.79190 0.79327 0.79621 0.80679 0.80916 0.81177 0.81726 0.82044 0.82896 0.83322 0.83483 0.84100 0.84483 0.85319 0.86033 0.86485 0.87190 0.87528 0.87704 0.89275 0.90327 0.90467 0.91006 0.91544 0.92232 0.92852 0.93730 0.93962 0.94478 0.95488 0.96107 0.96486 0.98191 0.98785 0.99189 0.99603 1.00292 1.00999 1.01049 1.01614 1.01991 1.02176 1.03336 1.03667 1.04893 1.05133 1.05398 1.05884 1.07080 1.07647 1.08163 1.08404 1.08973 1.10241 1.10780 1.11183 1.11809 1.12122 1.12446 1.13270 1.13324 1.14110 1.14669 1.15000 1.16473 1.16845 1.17468 1.18355 1.18666 1.20410 1.22590 1.22824 1.24831 1.26566 1.27181 1.27532 1.28970 1.30328 1.31008 1.31527 1.32687 1.33814 1.33887 1.34493 1.35778 1.37997 1.39620 1.41666 1.42020 1.43549 1.44198 1.45798 1.45915 1.46618 1.47681 1.48376 1.49393 1.49690 1.50356 1.50677 1.50880 1.51584 1.52168 1.52796 1.52976 1.53311 1.54104 1.54656 1.54837 1.55339 1.55799 1.56230 1.56728 1.57191 1.57929 1.58062 1.58439 1.58988 1.59209 1.59242 1.59908 1.60693 1.61054 1.61515 1.61832 1.62836 1.63601 1.64361 1.64798 1.65288 1.65497 1.66490 1.67316 1.67538 1.67785 1.68462 1.69135 1.69247 1.70924 1.71272 1.71738 1.72327 1.72823 1.73343 1.74175 1.74489 1.75226 1.75543 1.75882 1.76430 1.76555 1.77035 1.77349 1.78652 1.79453 1.79704 1.80020 1.80944 1.81708 1.82120 1.82835 1.83290 1.84613 1.84835 1.85690 1.87191 1.87574 1.88367 1.89192 1.90106 1.91012 1.91103 1.91868 1.92351 1.92900 1.93211 1.93806 1.93873 1.94699 1.94805 1.95610 1.96282 1.96791 1.97726 1.98363 1.98951 1.99263 2.00503 2.00952 2.01781 2.02225 2.02715 2.03685 2.04222 2.05128 2.05253 2.06177 2.07456 2.07621 2.08276 2.09492 2.09927 2.10427 2.11267 2.12324 2.13482 2.13937 2.14343 2.14568 2.16220 2.16510 2.18483 2.19270 2.20182 2.20474 2.21423 2.21778 2.24208 2.25963 2.26481 2.27115 2.27658 2.28093 2.29546 2.33795 2.34101 2.34526 2.35143 2.35955 2.36503 2.37684 2.40573 2.41429 2.41844 2.42657 2.43998 2.45574 2.45961 2.47281 2.47502 2.48098 2.48994 2.49614 2.50129 2.50565 2.51787 2.52103 2.52543 2.53467 2.54138 2.54504 2.55802 2.56263 2.56388 2.58071 2.59254 2.60469 2.62486 2.63229 2.63593 2.63881 2.65018 2.65405 2.66052 2.66831 2.67759 2.68121 2.68786 2.70264 2.71109 2.72398 2.72740 2.73156 2.73917 2.74550 2.75310 2.75687 2.76213 2.76548 2.77001 2.77319 2.77574 2.78046 2.78668 2.79007 2.79720 2.80611 2.80885 2.81389 2.82172 2.83288 2.83800 2.84495 2.85816 2.86184 2.86834 2.87475 2.88216 2.89264 2.89674 2.90143 2.91744 2.92969 2.93431 2.94374 2.94957 2.95293 2.96874 2.98096 2.98292 2.99062 2.99899 3.00415 3.01165 3.02826 3.03905 3.05994 3.07638 3.08147 3.09854 3.10198 3.10626 3.13076 3.13839 3.14640 3.15304 3.16120 3.17990 3.18119 3.19912 3.20772 3.22394 3.23572 3.25460 3.25804 3.27751 3.29153 3.31452 3.32367 3.33742 3.34424 3.37562 3.38786 3.39396 3.41211 3.42739 3.44425 3.45618 3.48591 3.53246 3.53984 3.54775 3.57339 3.60417 3.63143 3.63735 3.66119 3.68945 3.70208 3.70905 3.73199 3.78807 3.80110 3.81210 3.81297 3.81408 3.82000 3.82283 3.83723 3.84448 3.87131 3.99196 4.00937 4.03164 4.03932 4.07874 4.08912 4.10164 4.12683 4.14908 4.16769 4.17876 4.19052 4.19213 4.20264 4.23046 4.26697 4.28362 4.29236 4.31590 4.35752 4.45646 4.84583 4.84735 4.87704 5.07443 5.17557 5.20622 5.41311 5.45927 5.46666 5.72491 5.82554 5.90313 23.62038 23.66964 23.67217 23.83697 23.87142 23.87543 23.89398 23.94614 23.95796 23.97422 23.97908 23.98168 23.98833 23.99080 23.99549 24.01909 24.07148 24.07710 24.08948 24.09437 24.09776 24.12882 24.18824 24.19227 24.21032 49.98311 49.99222 49.99618</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.029062 -0.113492 -0.011148 -0.109548 -0.513141 0.663685 -0.283157 -0.428830 -0.415927 -0.180134 -0.218630 -0.506761 0.652377 -0.678055 0.295095 0.264383 -0.518368 -0.563194 -0.364623 0.087507 0.506745 -0.586713 -0.398761 -0.102863 -0.117624 -0.071813 0.037474 -0.238417 0.138369 0.137926 0.140872 0.162139 0.140948 0.153076 0.139277 0.139789 0.118625 0.108920 0.120623 0.189358 0.118578 0.155401 0.189021 0.114167 0.129817 0.151525 0.164763 0.126715 0.148198 0.141327 0.147622 0.161540 0.134254 0.122310 0.124054 0.123780</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O 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="28">-0.029062 -0.113492 -0.011148 -0.109548 -0.236846 0.663685 0.160802 0.003313 -0.297302 -0.071214 0.091352 -0.388183 0.807779 -0.678055 0.295095 0.453403 -0.404201 -0.563194 -0.234806 0.403795 0.633460 -0.149565 -0.398761 0.058677 0.016630 0.050498 0.161528 -0.114637</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">-3.96991376e-01 6.58478839e-01 6.71467402e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.64335747e+02 8.01496670e+00 2.87075945e+02 -3.70642261e+00 6.35389498e+00 2.45449672e+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">-3.1962 0.0006 0.0006 0.0007 2.5020 3.6031 17.2842 25.4760 29.2426</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                  <atom elementType="H"
                        id="a55"
                        x3="4.616255"
                        y3="2.067118"
                        z3="1.019297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="3.622376"
                        y3="1.55932"
                        z3="3.242818">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.982,-1.0233,-.7964;3.1354,-2.1043,-1.2423;.6042,2.6223,-.9149;-2.1448,-2.4528,.9617;-2.9079,-1.1603,.6172;-.7243,-2.371,.3822;-2.9415,-3.6503,.4149;-2.0834,-2.5694,2.5012;-.2481,-3.2526,-.5966;.1527,-1.3702,.8091;-3.6478,.1459,-1.2329;1.0362,-3.1423,-1.1153;1.4433,-1.2363,.2996;1.8941,-2.1326,-.6728;-2.8726,1.4297,-.9917;-1.4757,1.4235,-1.0219;-3.5483,2.6336,-.7782;-.7842,2.6157,-.8411;-2.8416,3.8239,-.6126;4.031,-1.0521,-.8757;-1.4492,3.8213,-.6408;5.3077,-1.2423,-1.6711;1.3352,2.3576,.2183;.7665,2.0948,1.4651;2.7231,2.3579,.0607;1.5991,1.8081,2.5469;3.5397,2.0726,1.1488;2.9839,1.7886,2.3982;-3.9247,-1.2058,1.0388;-2.4033,-.2917,1.0591;-3.9353,-3.6702,.8717;-3.0732,-3.5815,-.6655;-2.447,-4.5955,.653;-1.5443,-3.4758,2.7865;-3.0905,-2.6233,2.9269;-1.5699,-1.7199,2.9572;-.8829,-4.0411,-.9781;-.1628,-.65,1.5547;-4.6429,.2234,-.7691;-3.7972,.0086,-2.3081;1.392,-3.8294,-1.8739;2.0692,-.4345,.6645;-.9316,.4975,-1.1652;-4.633,2.642,-.7421;-3.3752,4.754,-.4531;4.2305,-1.0912,.2028;3.5695,-.0826,-1.0937;-.874,4.7293,-.5074;5.1018,-1.1986,-2.7429;6.0254,-.4557,-1.422;5.761,-2.2102,-1.4459;-.3087,2.103,1.5843;3.1347,2.5742,-.9176;1.1546,1.594,3.5125;4.6163,2.0671,1.0193;3.6224,1.5593,3.2428;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction Etofenprox CONF312 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 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 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">812</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">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2660.7593639840</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">-0.0677602627</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">C25H28O3</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">0.1951806 0.1635534 0.1108800</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= 784 RedAO= T EigKep= 1.09D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 779 1.00D-06 EigRej= 9.14D-07 NBFU= 779</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= 806 806 806 806 806 MxSgAt= 56 MxSgA2= 56.</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">-1195.55595248043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595248045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1195.55595248</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">1.190310899790e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.103070141456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.056511685465e+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= 11323286490 LenY= 11322626334</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">PT972.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  8 09:46:16 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16785 -19.14407 -19.13022 -10.24740 -10.24214 -10.22926 -10.22459 -10.22227 -10.21717 -10.19373 -10.19090 -10.18885 -10.18691 -10.18682 -10.18448 -10.18405 -10.18200 -10.18079 -10.18032 -10.17885 -10.16924 -10.16620 -10.16538 -10.16453 -10.16338 -10.16175 -10.16126 -10.15469 -1.08832 -1.05965 -1.04441 -0.87638 -0.86263 -0.85681 -0.81753 -0.78422 -0.77273 -0.76981 -0.76087 -0.74336 -0.73881 -0.71811 -0.71038 -0.68881 -0.65849 -0.64796 -0.64121 -0.62236 -0.60882 -0.60543 -0.58917 -0.58721 -0.55465 -0.55133 -0.53577 -0.52077 -0.50832 -0.49884 -0.49157 -0.48507 -0.48210 -0.47936 -0.47631 -0.46372 -0.45529 -0.45347 -0.44504 -0.44322 -0.43675 -0.42908 -0.42028 -0.41853 -0.41271 -0.40736 -0.40600 -0.40304 -0.39633 -0.38912 -0.38758 -0.38247 -0.37845 -0.37572 -0.37300 -0.36898 -0.35921 -0.35752 -0.34880 -0.34371 -0.34154 -0.33719 -0.33114 -0.32201 -0.31220 -0.30732 -0.27145 -0.26954 -0.26361 -0.25704 -0.24955 -0.23708 -0.21380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="678">-0.03540 -0.02333 -0.01984 -0.01201 -0.00690 -0.00549 0.00050 0.00672 0.00819 0.01056 0.01945 0.02184 0.02536 0.02631 0.03230 0.03593 0.03881 0.04006 0.04482 0.04715 0.04922 0.05584 0.05875 0.06058 0.06562 0.06716 0.06867 0.07170 0.07491 0.07635 0.08028 0.08168 0.08646 0.09022 0.09189 0.09455 0.10215 0.10387 0.10505 0.10673 0.11015 0.11206 0.11808 0.12037 0.12231 0.12649 0.12760 0.13100 0.13273 0.13476 0.13936 0.13989 0.14059 0.14257 0.14440 0.14882 0.15025 0.15381 0.15448 0.15512 0.15855 0.16145 0.16839 0.17002 0.17350 0.17437 0.17726 0.17861 0.18029 0.18252 0.18451 0.18545 0.18867 0.19209 0.19354 0.19503 0.19628 0.19906 0.19978 0.20138 0.20507 0.20637 0.20909 0.21027 0.21195 0.21249 0.21839 0.22016 0.22192 0.22322 0.22503 0.22651 0.22803 0.23036 0.23185 0.23319 0.23627 0.23739 0.23945 0.24067 0.24427 0.24601 0.24841 0.24985 0.25303 0.25714 0.25780 0.25962 0.26221 0.26337 0.26702 0.26795 0.27211 0.27368 0.27573 0.27810 0.27950 0.28159 0.28449 0.28537 0.28872 0.29045 0.29436 0.29612 0.29841 0.30243 0.30343 0.30603 0.31213 0.31241 0.31629 0.31693 0.32323 0.32493 0.32843 0.33439 0.33619 0.33920 0.34304 0.34536 0.34702 0.34783 0.34996 0.35541 0.35740 0.36674 0.36859 0.37363 0.37515 0.38192 0.38689 0.38968 0.39547 0.39803 0.40108 0.40480 0.40951 0.41281 0.41832 0.42202 0.42629 0.43184 0.43928 0.44142 0.45140 0.45667 0.46791 0.47866 0.48297 0.48844 0.49816 0.50287 0.50834 0.51337 0.51861 0.52256 0.52488 0.52700 0.53386 0.53998 0.54291 0.54897 0.55383 0.55741 0.56161 0.56631 0.56937 0.57229 0.57641 0.58270 0.58654 0.59088 0.59384 0.59747 0.60219 0.60545 0.60959 0.61417 0.61947 0.62200 0.62508 0.62863 0.63229 0.63409 0.63519 0.64273 0.64442 0.64587 0.65214 0.65379 0.66144 0.66350 0.66800 0.67137 0.67918 0.67946 0.68316 0.68820 0.68935 0.69369 0.69410 0.69751 0.70266 0.70385 0.70659 0.70917 0.71166 0.72154 0.72214 0.72803 0.72958 0.73381 0.73800 0.74129 0.74394 0.74761 0.75140 0.75574 0.75875 0.75944 0.76240 0.76694 0.77349 0.77551 0.78527 0.78780 0.79190 0.79327 0.79621 0.80679 0.80916 0.81177 0.81726 0.82044 0.82896 0.83322 0.83483 0.84100 0.84483 0.85319 0.86033 0.86485 0.87190 0.87528 0.87704 0.89275 0.90327 0.90467 0.91006 0.91544 0.92232 0.92852 0.93730 0.93962 0.94478 0.95488 0.96107 0.96486 0.98191 0.98785 0.99189 0.99603 1.00292 1.00999 1.01049 1.01614 1.01991 1.02176 1.03336 1.03667 1.04893 1.05133 1.05398 1.05884 1.07080 1.07647 1.08163 1.08404 1.08973 1.10241 1.10780 1.11183 1.11809 1.12122 1.12446 1.13270 1.13324 1.14110 1.14669 1.15000 1.16473 1.16845 1.17468 1.18355 1.18666 1.20410 1.22590 1.22824 1.24831 1.26566 1.27181 1.27532 1.28970 1.30328 1.31008 1.31527 1.32687 1.33814 1.33887 1.34493 1.35778 1.37997 1.39620 1.41666 1.42020 1.43549 1.44198 1.45798 1.45915 1.46618 1.47681 1.48376 1.49393 1.49690 1.50356 1.50677 1.50880 1.51584 1.52168 1.52796 1.52976 1.53311 1.54104 1.54656 1.54837 1.55339 1.55799 1.56230 1.56728 1.57191 1.57929 1.58062 1.58439 1.58988 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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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.029062 -0.113492 -0.011148 -0.109548 -0.513141 0.663685 -0.283157 -0.428830 -0.415927 -0.180134 -0.218629 -0.506761 0.652377 -0.678055 0.295095 0.264383 -0.518368 -0.563194 -0.364623 0.087507 0.506745 -0.586713 -0.398761 -0.102863 -0.117624 -0.071813 0.037474 -0.238417 0.138369 0.137926 0.140872 0.162139 0.140948 0.153076 0.139277 0.139789 0.118625 0.108920 0.120623 0.189358 0.118578 0.155401 0.189020 0.114167 0.129817 0.151525 0.164763 0.126715 0.148198 0.141327 0.147622 0.161540 0.134254 0.122310 0.124054 0.123780</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">-1.0091 1.6737 1.7067</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5947</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.5903 -171.3896 -169.0523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0362 -0.1441 -0.2184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7538 -8.0455 -5.7082 0.0362 -0.1441 -0.2184</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.2470 6.7423 1.1862 -36.3659 28.7528 -4.4052 5.4502 -9.4052 -11.2665 -1.0722</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6658.7599 -5598.9679 -1751.8256 -34.9349 12.4014 -99.9912 6.7804 12.7439 39.3172 -2155.8990 -1479.5237 -1314.8902 -42.0018 -31.7851 24.6793</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-08T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Etofenprox CONF312 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.5559525</scalar>
                           <scalar dataType="xsd:string">RMSD=8.098e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-0.0549087,0.2692177,0.9831437</scalar>
                           <scalar dataType="xsd:string">Quadrupole=5.9162287,-1.8730952,-4.0431334,-6.273251,-3.4093483,0.899753</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.0324442305</scalar>
                           <scalar dataType="xsd:string">1.0926492008</scalar>
                           <scalar dataType="xsd:string">-0.5146642292</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.6759145432</scalar>
                           <scalar dataType="xsd:string">-2.261666687</scalar>
                           <scalar dataType="xsd:string">-2.8319941455</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.9124997419</scalar>
                           <scalar dataType="xsd:string">2.0037410413</scalar>
                           <scalar dataType="xsd:string">0.4247011607</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.1909941187</scalar>
                           <scalar dataType="xsd:string">-1.2566861825</scalar>
                           <scalar dataType="xsd:string">0.0250133502</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.15228687</scalar>
                           <scalar dataType="xsd:string">0.182671504</scalar>
                           <scalar dataType="xsd:string">0.5715875912</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8888249607</scalar>
                           <scalar dataType="xsd:string">-1.5426486471</scalar>
                           <scalar dataType="xsd:string">-0.7385204776</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.4427339247</scalar>
                           <scalar dataType="xsd:string">-1.4101960068</scalar>
                           <scalar dataType="xsd:string">-0.8566199721</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.3212256991</scalar>
                           <scalar dataType="xsd:string">-2.2161485982</scalar>
                           <scalar dataType="xsd:string">1.2290045313</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8563060212</scalar>
                           <scalar dataType="xsd:string">-1.833262608</scalar>
                           <scalar dataType="xsd:string">-2.1083815941</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6598820478</scalar>
                           <scalar dataType="xsd:string">-1.4961787573</scalar>
                           <scalar dataType="xsd:string">-0.0748651226</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.9665311305</scalar>
                           <scalar dataType="xsd:string">2.4520860352</scalar>
                           <scalar dataType="xsd:string">-0.1294319769</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6607929887</scalar>
                           <scalar dataType="xsd:string">-2.0696556344</scalar>
                           <scalar dataType="xsd:string">-2.7759059947</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.5523197303</scalar>
                           <scalar dataType="xsd:string">-1.7243122969</scalar>
                           <scalar dataType="xsd:string">-0.7241859784</scalar>
                        </list>
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                           <atom elementType="C" id="a14"/>
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                           <scalar dataType="xsd:string">0.5551956481</scalar>
                           <scalar dataType="xsd:string">-2.0167070889</scalar>
                           <scalar dataType="xsd:string">-2.090390245</scalar>
                        </list>
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="3.539664"
                        y3="2.072642"
                        z3="1.148764">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="2.983893"
                        y3="1.788556"
                        z3="2.398226">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.924656"
                        y3="-1.205822"
                        z3="1.038818">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.403268"
                        y3="-0.291689"
                        z3="1.059073">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.935278"
                        y3="-3.670168"
                        z3="0.871709">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.073195"
                        y3="-3.581462"
                        z3="-0.665547">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.446973"
                        y3="-4.595468"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.544256"
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                  </atom>
                  <atom elementType="H"
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                  </atom>
                  <atom elementType="H"
                        id="a36"
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                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.162798"
                        y3="-0.650047"
                        z3="1.554696">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.642895"
                        y3="0.223375"
                        z3="-0.769087">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.797207"
                        y3="0.008609"
                        z3="-2.308128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.391993"
                        y3="-3.82943"
                        z3="-1.873933">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="2.069225"
                        y3="-0.434477"
                        z3="0.664491">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.931635"
                        y3="0.49751"
                        z3="-1.16518">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.632979"
                        y3="2.641985"
                        z3="-0.742057">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.375167"
                        y3="4.753971"
                        z3="-0.453109">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="4.230541"
                        y3="-1.091175"
                        z3="0.202831">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="3.569464"
                        y3="-0.082567"
                        z3="-1.093718">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.874003"
                        y3="4.729335"
                        z3="-0.507407">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="5.101836"
                        y3="-1.198642"
                        z3="-2.742943">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="6.025399"
                        y3="-0.455742"
                        z3="-1.422048">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="5.760968"
                        y3="-2.210199"
                        z3="-1.445925">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.308663"
                        y3="2.103024"
                        z3="1.584341">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="3.134743"
                        y3="2.574177"
                        z3="-0.917638">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="1.154605"
                        y3="1.594028"
                        z3="3.512524">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="4.616255"
                        y3="2.067118"
                        z3="1.019297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="3.622376"
                        y3="1.55932"
                        z3="3.242818">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.982,-1.0233,-.7964;3.1354,-2.1043,-1.2423;.6042,2.6223,-.9149;-2.1448,-2.4528,.9617;-2.9079,-1.1603,.6172;-.7243,-2.371,.3822;-2.9415,-3.6503,.4149;-2.0834,-2.5694,2.5012;-.2481,-3.2526,-.5966;.1527,-1.3702,.8091;-3.6478,.1459,-1.2329;1.0362,-3.1423,-1.1153;1.4433,-1.2363,.2996;1.8941,-2.1326,-.6728;-2.8726,1.4297,-.9917;-1.4757,1.4235,-1.0219;-3.5483,2.6336,-.7782;-.7842,2.6157,-.8411;-2.8416,3.8239,-.6126;4.031,-1.0521,-.8757;-1.4492,3.8213,-.6408;5.3077,-1.2423,-1.6711;1.3352,2.3576,.2183;.7665,2.0948,1.4651;2.7231,2.3579,.0607;1.5991,1.8081,2.5469;3.5397,2.0726,1.1488;2.9839,1.7886,2.3982;-3.9247,-1.2058,1.0388;-2.4033,-.2917,1.0591;-3.9353,-3.6702,.8717;-3.0732,-3.5815,-.6655;-2.447,-4.5955,.653;-1.5443,-3.4758,2.7865;-3.0905,-2.6233,2.9269;-1.5699,-1.7199,2.9572;-.8829,-4.0411,-.9781;-.1628,-.65,1.5547;-4.6429,.2234,-.7691;-3.7972,.0086,-2.3081;1.392,-3.8294,-1.8739;2.0692,-.4345,.6645;-.9316,.4975,-1.1652;-4.633,2.642,-.7421;-3.3752,4.754,-.4531;4.2305,-1.0912,.2028;3.5695,-.0826,-1.0937;-.874,4.7293,-.5074;5.1018,-1.1986,-2.7429;6.0254,-.4557,-1.422;5.761,-2.2102,-1.4459;-.3087,2.103,1.5843;3.1347,2.5742,-.9176;1.1546,1.594,3.5125;4.6163,2.0671,1.0193;3.6224,1.5593,3.2428;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td</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=1,74=-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=6/2</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 Etofenprox CONF312 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 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 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">812</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">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2660.7593639840</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">-0.0677602627</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">C25H28O3</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">0.1951806 0.1635534 0.1108800</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= 784 RedAO= T EigKep= 1.09D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 779 1.00D-06 EigRej= 9.14D-07 NBFU= 779</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= 806 806 806 806 806 MxSgAt= 56 MxSgA2= 56.</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">-1195.55595248043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.55595248042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1195.55595248</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">1.190310899790e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.103070141456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.056511685465e+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= 11323286490 LenY= 11322626334</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">4.3182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">287.12</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0123</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">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70207</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1195.39726280</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">4.6904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">264.34</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0011</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">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69991</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">4.7370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">261.73</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0006</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">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69481</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">4.7958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">258.53</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0278</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">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13393</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65658</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10318</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">4.9005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.00</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0144</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">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10965</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15653</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12068</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.54016</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.23101</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.28754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">250.18</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0085</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">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12047</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15000</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.43534</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.27800</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.42068</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">5.0531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">245.36</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0027</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">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19487</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11905</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64107</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">5.1148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">242.40</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0003</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">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56871</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.38168</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">5.1651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">240.04</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0087</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">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14595</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25723</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41201</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12911</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13854</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14523</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21301</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31783</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">5.1954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">238.64</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0084</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">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16115</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11376</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14852</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19932</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11408</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11466</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14704</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56564</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT36398.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  8 11:03:22 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16785 -19.14407 -19.13022 -10.24740 -10.24214 -10.22926 -10.22459 -10.22227 -10.21717 -10.19373 -10.19090 -10.18885 -10.18691 -10.18682 -10.18448 -10.18405 -10.18200 -10.18079 -10.18032 -10.17885 -10.16924 -10.16620 -10.16538 -10.16453 -10.16338 -10.16175 -10.16126 -10.15469 -1.08832 -1.05965 -1.04441 -0.87638 -0.86263 -0.85681 -0.81753 -0.78422 -0.77273 -0.76981 -0.76087 -0.74336 -0.73881 -0.71811 -0.71038 -0.68881 -0.65849 -0.64796 -0.64121 -0.62236 -0.60882 -0.60543 -0.58917 -0.58721 -0.55465 -0.55133 -0.53577 -0.52077 -0.50832 -0.49884 -0.49157 -0.48507 -0.48210 -0.47936 -0.47631 -0.46372 -0.45529 -0.45347 -0.44504 -0.44322 -0.43675 -0.42908 -0.42028 -0.41853 -0.41271 -0.40736 -0.40600 -0.40304 -0.39633 -0.38912 -0.38758 -0.38247 -0.37845 -0.37572 -0.37300 -0.36898 -0.35921 -0.35752 -0.34880 -0.34371 -0.34154 -0.33719 -0.33114 -0.32201 -0.31220 -0.30732 -0.27145 -0.26954 -0.26361 -0.25704 -0.24955 -0.23708 -0.21380</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.029062 -0.113492 -0.011148 -0.109548 -0.513141 0.663685 -0.283157 -0.428830 -0.415927 -0.180134 -0.218629 -0.506761 0.652377 -0.678055 0.295095 0.264383 -0.518368 -0.563194 -0.364623 0.087507 0.506745 -0.586713 -0.398761 -0.102863 -0.117624 -0.071813 0.037474 -0.238418 0.138369 0.137926 0.140872 0.162139 0.140948 0.153076 0.139277 0.139789 0.118625 0.108920 0.120623 0.189358 0.118578 0.155401 0.189020 0.114167 0.129817 0.151525 0.164763 0.126715 0.148198 0.141327 0.147622 0.161540 0.134254 0.122310 0.124054 0.123780</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">-1.0091 1.6737 1.7067</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5947</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.5903 -171.3896 -169.0523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0362 -0.1441 -0.2184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7538 -8.0455 -5.7082 0.0362 -0.1441 -0.2184</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.2470 6.7423 1.1862 -36.3659 28.7528 -4.4052 5.4502 -9.4052 -11.2665 -1.0722</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6658.7599 -5598.9679 -1751.8256 -34.9349 12.4014 -99.9912 6.7804 12.7439 39.3172 -2155.8990 -1479.5237 -1314.8902 -42.0018 -31.7851 24.6793</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-08T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Etofenprox CONF312 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.5559525</scalar>
                           <scalar dataType="xsd:string">RMSD=8.102e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.0324442305</scalar>
                           <scalar dataType="xsd:string">1.0926492008</scalar>
                           <scalar dataType="xsd:string">-0.5146642292</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.6759145432</scalar>
                           <scalar dataType="xsd:string">-2.261666687</scalar>
                           <scalar dataType="xsd:string">-2.8319941455</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.9124997419</scalar>
                           <scalar dataType="xsd:string">2.0037410413</scalar>
                           <scalar dataType="xsd:string">0.4247011607</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.1909941187</scalar>
                           <scalar dataType="xsd:string">-1.2566861825</scalar>
                           <scalar dataType="xsd:string">0.0250133502</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.15228687</scalar>
                           <scalar dataType="xsd:string">0.182671504</scalar>
                           <scalar dataType="xsd:string">0.5715875912</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8888249607</scalar>
                           <scalar dataType="xsd:string">-1.5426486471</scalar>
                           <scalar dataType="xsd:string">-0.7385204776</scalar>
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                  </atom>
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                        id="a55"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.982,-1.0233,-.7964;3.1354,-2.1043,-1.2423;.6042,2.6223,-.9149;-2.1448,-2.4528,.9617;-2.9079,-1.1603,.6172;-.7243,-2.371,.3822;-2.9415,-3.6503,.4149;-2.0834,-2.5694,2.5012;-.2481,-3.2526,-.5966;.1527,-1.3702,.8091;-3.6478,.1459,-1.2329;1.0362,-3.1423,-1.1153;1.4433,-1.2363,.2996;1.8941,-2.1326,-.6728;-2.8726,1.4297,-.9917;-1.4757,1.4235,-1.0219;-3.5483,2.6336,-.7782;-.7842,2.6157,-.8411;-2.8416,3.8239,-.6126;4.031,-1.0521,-.8757;-1.4492,3.8213,-.6408;5.3077,-1.2423,-1.6711;1.3352,2.3576,.2183;.7665,2.0948,1.4651;2.7231,2.3579,.0607;1.5991,1.8081,2.5469;3.5397,2.0726,1.1488;2.9839,1.7886,2.3982;-3.9247,-1.2058,1.0388;-2.4033,-.2917,1.0591;-3.9353,-3.6702,.8717;-3.0732,-3.5815,-.6655;-2.447,-4.5955,.653;-1.5443,-3.4758,2.7865;-3.0905,-2.6233,2.9269;-1.5699,-1.7199,2.9572;-.8829,-4.0411,-.9781;-.1628,-.65,1.5547;-4.6429,.2234,-.7691;-3.7972,.0086,-2.3081;1.392,-3.8294,-1.8739;2.0692,-.4345,.6645;-.9316,.4975,-1.1652;-4.633,2.642,-.7421;-3.3752,4.754,-.4531;4.2305,-1.0912,.2028;3.5695,-.0826,-1.0937;-.874,4.7293,-.5074;5.1018,-1.1986,-2.7429;6.0254,-.4557,-1.422;5.761,-2.2102,-1.4459;-.3087,2.103,1.5843;3.1347,2.5742,-.9176;1.1546,1.594,3.5125;4.6163,2.0671,1.0193;3.6224,1.5593,3.2428;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point Etofenprox CONF312 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1512</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">1344</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1344</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1932</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1512</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2660.7593639840</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">-0.0677602627</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">C25H28O3</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">0.1951806 0.1635534 0.1108800</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= 1344 RedAO= T EigKep= 1.00D-06 NBF= 1344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1337 1.00D-06 EigRej= 7.05D-07 NBFU= 1337</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= 1483 1479 1479 1479 1483 MxSgAt= 56 MxSgA2= 56.</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">-1195.56335929474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.63970833391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076349039173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.63972670665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018372742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64000159143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274884780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64003546290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033871469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64004402706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008564156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64004442992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64004449128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64004449602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64004449667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64004449666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64004449661</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">-1195.64004450</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">1.189965389619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.103137220238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.056840182401e+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= 11320022418 LenY= 11317734762</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">PT34857.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  8 12:16:28 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16769 -19.14458 -19.13036 -10.24528 -10.24007 -10.22708 -10.22308 -10.22044 -10.21522 -10.19215 -10.18947 -10.18713 -10.18498 -10.18497 -10.18258 -10.18216 -10.17998 -10.17891 -10.17850 -10.17689 -10.16817 -10.16492 -10.16438 -10.16329 -10.16194 -10.16029 -10.16016 -10.15347 -1.08529 -1.05731 -1.04182 -0.87412 -0.86038 -0.85532 -0.81607 -0.78216 -0.77115 -0.76811 -0.75881 -0.74205 -0.73690 -0.71676 -0.70870 -0.68808 -0.65712 -0.64582 -0.63994 -0.62052 -0.60717 -0.60427 -0.58809 -0.58545 -0.55272 -0.55019 -0.53443 -0.51917 -0.50657 -0.49716 -0.49049 -0.48357 -0.48168 -0.47832 -0.47476 -0.46261 -0.45387 -0.45209 -0.44396 -0.44191 -0.43502 -0.42815 -0.41929 -0.41741 -0.41184 -0.40678 -0.40519 -0.40242 -0.39644 -0.38857 -0.38705 -0.38141 -0.37748 -0.37473 -0.37137 -0.36806 -0.35846 -0.35735 -0.34776 -0.34337 -0.34095 -0.33654 -0.33060 -0.32149 -0.31181 -0.30734 -0.27143 -0.26899 -0.26314 -0.25646 -0.24968 -0.23663 -0.21403</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1236">-0.03553 -0.02309 -0.01979 -0.01190 -0.00763 -0.00612 -0.00047 0.00582 0.00772 0.00945 0.01817 0.02065 0.02378 0.02468 0.03119 0.03468 0.03757 0.03862 0.04326 0.04521 0.04773 0.05376 0.05739 0.05929 0.06405 0.06518 0.06707 0.07006 0.07323 0.07494 0.07861 0.08057 0.08478 0.08893 0.09023 0.09286 0.09982 0.10193 0.10316 0.10494 0.10859 0.11024 0.11630 0.11718 0.11977 0.12477 0.12588 0.12901 0.13048 0.13254 0.13640 0.13768 0.13852 0.14013 0.14152 0.14580 0.14798 0.15130 0.15165 0.15246 0.15614 0.15864 0.16437 0.16546 0.16735 0.17035 0.17207 0.17362 0.17601 0.17736 0.17936 0.18187 0.18468 0.18779 0.18870 0.18938 0.19066 0.19291 0.19371 0.19454 0.19804 0.19992 0.20114 0.20367 0.20645 0.20832 0.21309 0.21333 0.21447 0.21744 0.21891 0.22056 0.22065 0.22496 0.22585 0.22853 0.22884 0.23045 0.23169 0.23284 0.23735 0.23948 0.24214 0.24427 0.24555 0.24783 0.24969 0.25151 0.25535 0.25703 0.25800 0.26266 0.26452 0.26539 0.26670 0.26936 0.27168 0.27267 0.27340 0.27674 0.27890 0.28146 0.28509 0.28654 0.28902 0.29339 0.29396 0.29577 0.30047 0.30171 0.30255 0.30753 0.30985 0.31313 0.31441 0.32012 0.32198 0.32293 0.32542 0.32998 0.33198 0.33321 0.33624 0.33837 0.34035 0.34494 0.34620 0.35135 0.35575 0.36048 0.36386 0.36403 0.36527 0.36946 0.37111 0.37447 0.37682 0.37947 0.38245 0.38672 0.38852 0.39053 0.39634 0.39865 0.40551 0.40972 0.41069 0.41460 0.41732 0.42011 0.42522 0.42758 0.42869 0.43270 0.43597 0.43824 0.44342 0.44401 0.44479 0.45168 0.45359 0.45706 0.46101 0.46333 0.46494 0.46858 0.47115 0.47372 0.47796 0.48035 0.48298 0.48558 0.48700 0.49248 0.49573 0.49928 0.50232 0.50603 0.50847 0.51215 0.51607 0.52027 0.52314 0.52661 0.52961 0.53225 0.53597 0.53749 0.53886 0.54382 0.54590 0.54657 0.54979 0.55411 0.55509 0.55675 0.55971 0.56051 0.56342 0.56506 0.56885 0.57045 0.57330 0.57907 0.57941 0.58044 0.58351 0.58495 0.59016 0.59074 0.59301 0.59446 0.59858 0.60062 0.60076 0.60230 0.60404 0.60812 0.61177 0.61429 0.61742 0.62001 0.62338 0.62678 0.62742 0.62996 0.63554 0.63692 0.63939 0.64166 0.64503 0.64929 0.64944 0.65545 0.65750 0.66185 0.66296 0.66530 0.66959 0.67163 0.68014 0.68269 0.68670 0.69105 0.69409 0.69638 0.69765 0.70320 0.70847 0.70934 0.70976 0.71225 0.71449 0.72359 0.72722 0.72815 0.73259 0.73504 0.73618 0.74188 0.74370 0.75047 0.75186 0.75353 0.75675 0.76225 0.76444 0.76803 0.77158 0.77372 0.77984 0.78241 0.78693 0.78922 0.79187 0.79491 0.79760 0.80305 0.80507 0.80764 0.81322 0.81833 0.81938 0.83376 0.83486 0.83653 0.84131 0.84956 0.85404 0.85601 0.86288 0.86423 0.86878 0.87075 0.87578 0.87770 0.88170 0.88447 0.88478 0.89027 0.89500 0.89816 0.90284 0.90366 0.91090 0.91671 0.91765 0.91876 0.92764 0.93075 0.93212 0.93303 0.94031 0.94480 0.95111 0.95758 0.96055 0.96229 0.96768 0.97193 0.97575 0.98215 0.98321 0.98918 0.99300 1.00011 1.00289 1.00865 1.01168 1.01475 1.02063 1.02693 1.03180 1.03485 1.03763 1.04643 1.04977 1.05369 1.05499 1.06275 1.06695 1.07406 1.07982 1.08574 1.09158 1.09397 1.10214 1.10486 1.11112 1.11281 1.11741 1.12135 1.12373 1.12740 1.13087 1.13472 1.13825 1.14451 1.14488 1.14901 1.15434 1.15663 1.15989 1.16257 1.16479 1.17084 1.17228 1.17492 1.18062 1.18136 1.18511 1.19143 1.19667 1.20127 1.20427 1.20513 1.21166 1.21426 1.22311 1.22415 1.22784 1.22847 1.23369 1.23758 1.24076 1.24362 1.24515 1.24946 1.25248 1.25898 1.26150 1.26436 1.26709 1.26963 1.27040 1.27554 1.28006 1.28143 1.28389 1.28696 1.28899 1.29417 1.29541 1.29940 1.30407 1.30851 1.31032 1.31586 1.32001 1.32417 1.32787 1.32957 1.33487 1.33725 1.33984 1.34255 1.34507 1.34931 1.35022 1.35326 1.35510 1.36246 1.36382 1.37019 1.37189 1.37612 1.38011 1.38352 1.38871 1.38992 1.39491 1.39811 1.40131 1.40375 1.40680 1.40898 1.41425 1.41834 1.42199 1.42518 1.42943 1.43730 1.43807 1.43953 1.44232 1.44488 1.45206 1.45763 1.46192 1.46577 1.46619 1.47147 1.47358 1.47866 1.48303 1.48507 1.48561 1.49454 1.49715 1.50451 1.50495 1.50909 1.51518 1.52116 1.52408 1.52799 1.52936 1.53268 1.53613 1.54001 1.54226 1.54630 1.55229 1.55634 1.56101 1.56414 1.57153 1.57472 1.58266 1.58765 1.59038 1.59502 1.59545 1.59928 1.60665 1.61184 1.61294 1.62071 1.62536 1.62709 1.63376 1.63568 1.63987 1.64248 1.64896 1.65025 1.65826 1.66658 1.67357 1.67563 1.68513 1.68771 1.69247 1.69810 1.70373 1.70662 1.71638 1.72364 1.72656 1.73503 1.74690 1.75156 1.75888 1.76724 1.77277 1.77760 1.78866 1.79407 1.79488 1.80112 1.81056 1.81672 1.82570 1.82950 1.83841 1.84193 1.84600 1.85737 1.85911 1.86181 1.86627 1.87088 1.87737 1.88160 1.89471 1.89749 1.90436 1.90896 1.91818 1.92685 1.93873 1.95552 1.95634 1.96497 1.96781 1.97865 1.98057 1.99036 1.99506 1.99650 2.00170 2.00935 2.01535 2.01979 2.02228 2.02454 2.02678 2.04083 2.04757 2.04856 2.06130 2.06808 2.06938 2.07101 2.07921 2.09105 2.09409 2.09881 2.10880 2.11085 2.11687 2.12660 2.13174 2.13417 2.14157 2.15183 2.15514 2.16473 2.16618 2.17352 2.18048 2.18551 2.19129 2.19979 2.21726 2.21759 2.22313 2.22711 2.23535 2.24333 2.24867 2.26387 2.26862 2.27754 2.28755 2.30109 2.30615 2.31440 2.32069 2.32640 2.35148 2.36585 2.37810 2.38459 2.39177 2.39639 2.41152 2.41286 2.41964 2.43037 2.43791 2.44480 2.45204 2.45647 2.46550 2.47391 2.48324 2.49728 2.50448 2.50907 2.52399 2.53070 2.53509 2.54226 2.55190 2.56076 2.57186 2.58893 2.59302 2.60317 2.61523 2.62779 2.63732 2.66229 2.66775 2.67915 2.69219 2.71204 2.71837 2.72324 2.73013 2.74087 2.75603 2.76595 2.77962 2.78809 2.79294 2.80385 2.81247 2.81372 2.82217 2.82538 2.83338 2.84309 2.84368 2.84579 2.85356 2.86105 2.86481 2.86735 2.86842 2.87174 2.87664 2.88479 2.89236 2.89320 2.90482 2.90972 2.91044 2.91358 2.91779 2.92249 2.92475 2.93149 2.93351 2.93960 2.94390 2.95132 2.95346 2.95503 2.96021 2.96460 2.96773 2.98179 2.98728 2.99084 2.99377 2.99990 3.00380 3.01230 3.01417 3.01673 3.02264 3.02835 3.03397 3.03649 3.04609 3.05126 3.05945 3.06087 3.06492 3.07119 3.07800 3.08638 3.09247 3.09637 3.10158 3.11343 3.11878 3.12429 3.13184 3.13913 3.14604 3.14787 3.15693 3.15775 3.16456 3.16680 3.17166 3.18216 3.18693 3.19386 3.19835 3.20027 3.20572 3.21265 3.22279 3.22674 3.23247 3.23627 3.24181 3.24561 3.25446 3.25627 3.25967 3.26790 3.26995 3.28022 3.28525 3.28837 3.29423 3.29742 3.30451 3.30858 3.31071 3.31532 3.31943 3.32211 3.32898 3.33268 3.34124 3.34804 3.35227 3.35286 3.35974 3.36602 3.36823 3.37335 3.37598 3.38429 3.38911 3.39311 3.39901 3.40693 3.41614 3.41995 3.42437 3.43348 3.44472 3.44673 3.45184 3.45409 3.46104 3.46718 3.47861 3.48265 3.49214 3.49667 3.50130 3.50645 3.50955 3.51671 3.52044 3.52693 3.53576 3.54299 3.55149 3.55328 3.56539 3.57061 3.57175 3.57579 3.57885 3.58931 3.58968 3.59751 3.60483 3.61117 3.61361 3.62431 3.63041 3.63392 3.65454 3.65902 3.66492 3.67793 3.67953 3.68361 3.69515 3.70570 3.70844 3.71139 3.72302 3.73509 3.73873 3.74258 3.75084 3.75599 3.76310 3.76899 3.77360 3.78031 3.79089 3.79937 3.80175 3.81254 3.81631 3.82925 3.83202 3.83670 3.85355 3.85893 3.87320 3.87800 3.89191 3.90229 3.90728 3.91029 3.92387 3.92929 3.94148 3.94635 3.95541 3.95989 3.97222 3.97997 3.98541 3.99654 4.00420 4.00961 4.02356 4.03639 4.06352 4.06844 4.08174 4.08664 4.09604 4.10100 4.11869 4.12187 4.13858 4.14151 4.14370 4.15898 4.17664 4.18380 4.18972 4.20240 4.20916 4.21605 4.21663 4.23065 4.23649 4.24207 4.25357 4.26003 4.28437 4.29146 4.29536 4.30010 4.30521 4.31324 4.31724 4.32373 4.32791 4.33771 4.34040 4.34105 4.34844 4.35409 4.36250 4.36674 4.36940 4.37719 4.37938 4.38619 4.39040 4.39546 4.40009 4.40558 4.40891 4.41700 4.42011 4.42595 4.43755 4.44626 4.45028 4.45809 4.46703 4.47176 4.47478 4.47858 4.49314 4.50213 4.51106 4.51344 4.51594 4.52277 4.52478 4.53108 4.53744 4.54301 4.55888 4.56259 4.56734 4.57397 4.58098 4.58615 4.59378 4.59855 4.60210 4.60619 4.60640 4.61530 4.62123 4.62635 4.63234 4.63492 4.64088 4.64568 4.65379 4.65739 4.66782 4.67878 4.68585 4.68879 4.70547 4.71758 4.72402 4.73451 4.74174 4.75340 4.75750 4.77042 4.77615 4.78871 4.79613 4.81082 4.83677 4.83759 4.85185 4.86829 4.88383 4.90179 4.92423 4.93325 4.93974 4.94605 4.96358 5.00238 5.00537 5.01663 5.02976 5.04510 5.08707 5.09759 5.18012 5.23223 5.23855 5.29099 5.29788 5.30104 5.32164 5.33974 5.36957 5.37571 5.38495 5.40610 5.42216 5.44229 5.46087 5.48545 5.49717 5.51699 5.53042 5.55200 5.55311 5.56324 5.58601 5.60747 5.64331 5.65328 5.67249 5.68410 5.73075 5.75850 5.76257 5.77706 5.77903 5.81504 5.83082 5.84199 5.84525 5.87852 5.88504 5.89283 5.89973 5.91308 5.92081 5.92329 5.93360 5.93747 5.95184 5.95586 5.96417 5.97954 5.98696 5.99114 6.00732 6.01872 6.03441 6.03635 6.13539 6.19823 6.20471 6.21217 6.34562 6.42264 6.43661 6.52580 6.55969 6.66118 6.69125 6.69851 6.70339 6.78459 6.84435 6.89383 7.09963 7.12516 7.13160 7.14300 7.14586 7.15727 7.17618 7.18816 7.19533 7.20019 7.20551 7.20788 7.23255 7.23891 7.24883 7.25596 7.25880 7.28293 7.28958 7.30992 7.32367 7.32488 7.33051 7.33330 7.33675 7.34414 7.35533 7.36153 7.37306 7.37953 7.39085 7.40108 7.41228 7.41407 7.42275 7.43406 7.44402 7.44635 7.45196 7.45529 7.46847 7.47237 7.47526 7.48742 7.50891 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50.29296 50.30844 50.33237</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.532302 -0.705059 -0.822440 -0.607918 -0.286451 0.696098 -0.237921 -0.250405 -0.273089 -0.126624 0.153070 -0.154228 -0.486833 0.285574 0.917524 -0.589682 -1.005354 0.577751 -0.092086 0.099546 0.076881 -0.513151 0.865567 -0.734802 -0.100104 -0.145387 0.086969 -0.449138 0.126687 0.195721 0.141004 0.170182 0.152680 0.144107 0.144592 0.161118 0.131639 0.139249 0.114906 0.164681 0.129707 0.291730 0.189074 0.127541 0.134289 0.175720 0.226565 0.142184 0.146729 0.146067 0.146138 0.185889 0.142652 0.124430 0.122863 0.135853</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">-0.9117 1.5839 1.5490</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3957</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.1571 -170.9359 -168.6181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0093 -0.2811 -0.3001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0799 -7.6989 -5.3811 -0.0093 -0.2811 -0.3001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.0749 6.3254 -0.1918 -33.9692 26.4148 -5.0393 5.4279 -9.0012 -11.3810 -1.0465</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6677.7467 -5599.8859 -1752.1997 -35.2634 9.5544 -96.6134 4.8015 10.9219 37.7762 -2152.5791 -1478.9899 -1310.5557 -39.3041 -32.0782 23.1443</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-08T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point Etofenprox CONF312 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.6400445</scalar>
                           <scalar dataType="xsd:string">RMSD=2.690e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-0.0353402,0.2612203,0.9049125</scalar>
                           <scalar dataType="xsd:string">Quadrupole=5.609045,-1.7692436,-3.8398014,-5.9184564,-3.3685449,0.8477936</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.0324442305</scalar>
                           <scalar dataType="xsd:string">1.0926492008</scalar>
                           <scalar dataType="xsd:string">-0.5146642292</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.6759145432</scalar>
                           <scalar dataType="xsd:string">-2.261666687</scalar>
                           <scalar dataType="xsd:string">-2.8319941455</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.9124997419</scalar>
                           <scalar dataType="xsd:string">2.0037410413</scalar>
                           <scalar dataType="xsd:string">0.4247011607</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.1909941187</scalar>
                           <scalar dataType="xsd:string">-1.2566861825</scalar>
                           <scalar dataType="xsd:string">0.0250133502</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.15228687</scalar>
                           <scalar dataType="xsd:string">0.182671504</scalar>
                           <scalar dataType="xsd:string">0.5715875912</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8888249607</scalar>
                           <scalar dataType="xsd:string">-1.5426486471</scalar>
                           <scalar dataType="xsd:string">-0.7385204776</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
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