<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-ART</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ANDREA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2019</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">73</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">73</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
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                  <atom elementType="H" id="a62" x3="-3.9586" y3="3.27679" z3="1.80088"/>
                  <atom elementType="H" id="a63" x3="-3.08626" y3="3.07059" z3="0.2631"/>
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                  <atom elementType="H" id="a65" x3="0.99292" y3="2.10418" z3="0.2254"/>
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                  <atom elementType="H" id="a67" x3="2.68324" y3="3.00655" z3="1.64213"/>
                  <atom elementType="H" id="a68" x3="-4.9795" y3="-1.82419" z3="-2.31012"/>
                  <atom elementType="H" id="a69" x3="-5.78025" y3="-0.3836" z3="-2.98227"/>
                  <atom elementType="H" id="a70" x3="-4.01921" y3="-0.3836" z3="-2.72343"/>
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                  <atom elementType="H" id="a73" x3="6.37936" y3="1.19701" z3="-1.39799"/>
               </atomArray>
               <bondArray/>
               <formula concise="C19H42N5O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.2325999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">5</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;12;1;2;3;4;5;6;7;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/rA:73nO0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9331,-.4829,.1286;1.8251,-.3005,-.5836;-2.5679,.489,1.5034;1.2296,-2.5802,2.1836;-2.0509,1.714,-1.1147;-6.0019,1.6378,.8522;3.9814,.6426,-.5063;-.7102,-4.1495,.4876;2.2363,-3.9579,-.275;-5.1731,-.2176,-.993;1.9024,2.4756,-1.5733;6.7043,.2279,.3687;-.5388,-1.6993,.7674;1.9405,-1.535,.1275;.9077,-1.539,1.2669;-.7299,-2.8674,-.2186;1.7753,-2.7013,-.8656;.3178,-2.8201,-1.3471;-2.327,-.2391,.299;-4.3152,.9551,-.7606;-2.8404,.5389,-.921;-4.5872,1.5634,.6439;-3.9606,.6922,1.7418;2.6416,.7105,.0025;-4.0589,3.0034,.7505;2.0136,2.1044,-.1571;2.8876,3.1274,.5783;-4.9757,-.7345,-2.336;4.8024,1.6859,-.1182;4.3481,2.8375,.4061;6.2573,1.4188,-.3378;1.1299,-2.2575,3.0822;-1.8057,2.079,-.2613;-6.1866,1.6475,1.7942;-.7127,-3.985,1.4841;-1.5267,-4.6867,.233;.1224,-4.6614,.233;2.21,-3.8862,.7321;1.6344,-4.7115,-.5747;3.1828,-4.1435,-.5747;-4.8572,-.9398,-.3615;-6.1286,.1071,-.9514;1.8581,1.6394,-2.138;1.0642,3.0214,-1.7135;2.7085,3.0214,-1.8426;6.6452,.3852,1.3646;6.1169,-.5539,.1159;7.661,.0257,.1159;-1.1941,-1.858,1.6238;2.9408,-1.5839,.5577;.9791,-.6076,1.8286;-1.7235,-2.8147,-.6636;2.4242,-2.5381,-1.726;.2522,-3.7847,-1.8505;.1148,-1.9024,-1.8991;-2.8155,-1.2031,.441;-4.5744,1.692,-1.5208;-2.7111,-.073,-1.8138;-4.4081,-.2994,1.6743;-4.0104,1.2501,2.6769;2.7295,.4459,1.0562;-3.9586,3.2768,1.8009;-3.0863,3.0706,.2631;-4.7573,3.6837,.2631;.9929,2.1042,.2254;2.716,4.0898,.0963;2.6832,3.0065,1.6421;-4.9795,-1.8242,-2.3101;-5.7802,-.3836,-2.9823;-4.0192,-.3836,-2.7234;5.1482,3.5227,.6861;6.8005,2.2504,.1111;6.3794,1.197,-1.398;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=16</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=32Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</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">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</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=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=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>
                     </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">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </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="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">13 19 14 24 19 23 15 32 21 33 22 34 24 29 16 35 36 37 17 38 39 40 20 28 41 42 26 43 44 45 31 46 47 48 15 16 49 15 17 50 51 18 52 18 53 54 55 21 56 21 22 57 58 23 25 59 60 26 61 62 63 64 27 65 30 66 67 68 69 70 30 31 71 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="75">1.4294 1.4253 1.4293 1.4256 1.4278 1.4275 1.4241 0.96 1.4289 0.96 1.4319 0.96 1.4348 1.3832 1.4639 1.01 1.01 1.01 1.463 1.01 1.01 1.01 1.4715 1.4525 1.01 1.01 1.4683 1.01 1.01 1.01 1.4551 1.01 1.01 1.01 1.5387 1.5405 1.09 1.5378 1.5407 1.09 1.09 1.5406 1.09 1.5396 1.09 1.09 1.09 1.5353 1.09 1.5408 1.5546 1.09 1.09 1.5353 1.5376 1.09 1.09 1.5371 1.09 1.09 1.09 1.09 1.5334 1.09 1.4989 1.09 1.09 1.09 1.09 1.09 1.3444 1.4954 1.09 1.09 1.09</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">13 14 19 15 21 22 24 16 16 16 35 35 36 17 17 17 38 38 39 20 20 20 28 28 41 26 26 26 43 43 44 31 31 31 46 46 47 1 1 1 15 15 16 2 2 2 15 15 17 4 4 4 13 13 14 8 8 8 13 13 18 9 9 9 14 14 18 16 16 16 17 17 54 1 1 1 3 3 21 10 10 10 21 21 22 5 5 5 19 19 20 6 6 6 20 20 23 3 3 3 22 22 59 2 2 2 7 7 26 22 22 22 62 62 63 11 11 11 24 24 27 26 26 26 30 30 66 10 10 10 68 68 69 7 7 30 27 27 29 12 12 12 29 29 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">19 24 23 32 33 34 29 35 36 37 36 37 37 38 39 40 39 40 40 28 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 15 16 49 16 49 49 15 17 50 17 50 50 13 14 51 14 51 51 13 18 52 18 52 52 14 18 53 18 53 53 17 54 55 54 55 55 3 21 56 21 56 56 21 22 57 22 57 57 19 20 58 20 58 58 20 23 25 23 25 25 22 59 60 59 60 60 7 26 61 26 61 61 62 63 64 63 64 64 24 27 65 27 65 65 30 66 67 66 67 67 68 69 70 69 70 70 30 31 31 29 71 71 29 72 73 72 73 73</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="219">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="219">19 19 19 13 13 13 24 24 24 14 14 14 23 23 23 19 19 19 32 32 32 33 33 33 34 34 34 29 29 29 24 24 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 28 28 28 41 41 41 42 42 42 20 20 20 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 1 1 1 16 16 16 49 49 49 1 1 1 15 15 15 49 49 49 2 2 2 17 17 17 50 50 50 2 2 2 15 15 15 50 50 50 8 8 8 13 13 13 52 52 52 9 9 9 14 14 14 53 53 53 1 1 1 3 3 3 56 56 56 10 10 10 22 22 22 57 57 57 10 10 10 21 21 21 57 57 57 6 6 6 20 20 20 25 25 25 6 6 6 20 20 20 23 23 23 2 2 2 7 7 7 61 61 61 11 11 11 24 24 24 65 65 65 26 26 66 66 67 67 7 7 31 31 7 7 7 30 30 30</array>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="219">15 16 49 3 21 56 15 17 50 7 26 61 1 21 56 22 59 60 13 14 51 19 20 58 20 23 25 2 26 61 30 31 13 18 52 13 18 52 13 18 52 14 18 53 14 18 53 14 18 53 21 22 57 21 22 57 21 22 57 68 69 70 68 69 70 68 69 70 24 27 65 24 27 65 24 27 65 29 72 73 29 72 73 29 72 73 4 14 51 4 14 51 4 14 51 8 18 52 8 18 52 8 18 52 4 13 51 4 13 51 4 13 51 9 18 53 9 18 53 9 18 53 17 54 55 17 54 55 17 54 55 16 54 55 16 54 55 16 54 55 5 20 58 5 20 58 5 20 58 5 19 58 5 19 58 5 19 58 6 23 25 6 23 25 6 23 25 3 59 60 3 59 60 3 59 60 62 63 64 62 63 64 62 63 64 11 27 65 11 27 65 11 27 65 30 66 67 30 66 67 30 66 67 29 71 29 71 29 71 27 71 27 71 12 72 73 12 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="219">-147.8007 87.873 -29.8488 88.4059 -149.7434 -26.2695 87.8841 -147.7603 -29.9886 85.496 -147.959 -27.5748 -177.0087 62.4637 -60.9479 -63.836 52.3907 179.9371 -98.1942 137.1736 19.1421 -36.5528 86.297 -154.5745 156.2076 35.2624 -83.3377 172.4412 46.626 -73.9047 -15.7483 164.3614 8.3409 132.8797 -109.7836 128.3407 -107.1205 10.2162 -111.6592 12.8796 130.2163 22.7523 -101.3511 140.7869 142.7524 18.6491 -99.213 -97.2478 138.6489 20.7868 -60.4359 176.5249 58.105 54.7995 -68.2398 173.3403 -175.6712 61.2895 -57.1304 140.1786 -99.821 20.1786 24.6558 144.6562 -95.3442 -104.2987 15.7017 135.7013 25.3353 145.6886 -94.1496 145.3354 -94.3112 25.8506 -94.6647 25.6887 145.8505 -66.1141 49.7568 178.0151 53.886 169.7569 -61.9848 173.8859 -70.2433 58.0151 165.7761 -71.8822 49.9259 -72.8218 49.5199 171.328 48.4457 170.7874 -67.4045 -163.8519 71.2624 -48.9277 75.0584 -49.8273 -170.0174 -46.4602 -171.3459 68.464 -165.1425 71.8969 -49.3056 73.4501 -49.5105 -170.713 -47.8345 -170.7952 68.0023 164.7047 -71.3051 49.3276 -74.152 49.8382 170.4709 47.3011 171.2914 -68.076 -72.7105 43.201 171.3778 51.5699 167.4815 -64.3417 172.4197 -71.6687 56.5081 72.3536 -43.573 -171.7197 -51.5638 -167.4905 64.3629 -172.3146 71.7588 -56.3879 -53.9879 -174.8917 62.4684 67.7738 -53.13 -175.7699 -173.7336 65.3626 -57.2773 161.9951 -76.4408 45.3736 -75.5067 46.0574 167.8718 45.2688 166.8329 -71.3527 -44.9808 75.0666 -162.0842 -166.5587 -46.5114 76.3378 72.185 -167.7676 -44.9184 174.6398 60.0292 -70.7498 54.74 -59.8706 169.3505 -69.0783 176.3111 45.5321 80.0807 -159.9196 -39.9189 -161.2316 -41.2319 78.7688 -38.0001 81.9996 -157.9998 -63.1012 176.0164 53.5268 62.3514 -58.531 178.9794 179.4642 58.5818 -63.9078 -82.5556 32.7382 162.1508 39.1963 154.4901 -76.0973 160.9564 -83.7498 45.6629 -11.3942 168.6062 -127.1944 52.8059 104.4058 -75.5938 -2.279 177.7207 177.6018 -2.3985 -58.103 -173.3636 57.1574 122.0053 6.7447 -122.7343</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">73</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">T</scalar>
               </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 76 out of a maximum of 438</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="213">0.00113 0.00153 0.00196 0.00222 0.00282 0.00345 0.00409 0.00464 0.00575 0.00620 0.00656 0.00661 0.00761 0.00848 0.00922 0.01118 0.01250 0.01444 0.01476 0.01552 0.01608 0.01694 0.01955 0.02367 0.02496 0.02633 0.03103 0.03337 0.03692 0.03761 0.03873 0.03930 0.03978 0.04316 0.04343 0.04393 0.04568 0.04619 0.04714 0.04803 0.04891 0.04953 0.05096 0.05116 0.05198 0.05228 0.05330 0.05375 0.05432 0.05462 0.05513 0.05596 0.05662 0.05676 0.05802 0.05820 0.05841 0.05888 0.05912 0.05982 0.06041 0.06083 0.06118 0.06173 0.06272 0.06364 0.06417 0.06468 0.06629 0.06639 0.06831 0.06873 0.07212 0.07293 0.07399 0.07631 0.08045 0.08542 0.08892 0.08994 0.09125 0.09268 0.09331 0.09516 0.09811 0.09924 0.10463 0.10619 0.11456 0.11938 0.12068 0.12721 0.12825 0.13081 0.14370 0.14581 0.15010 0.15234 0.15551 0.15711 0.15746 0.15807 0.15878 0.15947 0.15958 0.16013 0.16046 0.16060 0.16078 0.16088 0.16137 0.16266 0.16283 0.16438 0.16482 0.16678 0.16855 0.17046 0.17290 0.17635 0.18038 0.18104 0.18561 0.19252 0.19618 0.20315 0.21049 0.21535 0.21846 0.22399 0.23018 0.23491 0.24761 0.25735 0.26787 0.27185 0.27327 0.27840 0.28237 0.28439 0.28668 0.29011 0.29134 0.29404 0.30017 0.31399 0.31883 0.32604 0.33360 0.34067 0.34601 0.34662 0.34712 0.34778 0.34784 0.34791 0.34793 0.34801 0.34810 0.34814 0.34816 0.34821 0.34824 0.34825 0.34831 0.34840 0.34859 0.34886 0.34910 0.34939 0.34964 0.34981 0.35100 0.35200 0.35340 0.35584 0.36043 0.36752 0.37241 0.37770 0.38058 0.38308 0.39155 0.39843 0.40236 0.41062 0.41475 0.41662 0.42464 0.43411 0.44578 0.45053 0.45202 0.45645 0.45929 0.45968 0.46000 0.46027 0.46041 0.46083 0.46256 0.46343 0.46402 0.46524 0.47260 0.47774 0.48849 0.54590 0.55504 0.55559 0.55702 0.70032 2.09176</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-6.64665391e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
                        </property>
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="5" id="mol.l202.orient" spinMultiplicity="1">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <atom elementType="C" id="a27" x3="3.238343" y3="3.332941" z3="0.002861">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <atom elementType="H" id="a40" x3="3.734753" y3="-3.71488" z3="0.326461">
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                           <atom elementType="H" id="a41" x3="-4.491769" y3="-0.48865" z3="-1.611682">
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                           <atom elementType="H" id="a42" x3="-5.661836" y3="0.608549" z3="-1.339862">
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                           <atom elementType="H" id="a43" x3="0.998259" y3="0.835331" z3="-1.467415">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <atom elementType="H" id="a42" x3="-5.665103" y3="0.587774" z3="-1.326889">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <atom elementType="H" id="a44" x3="0.231281" y3="2.247926" z3="-1.143881">
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                           <atom elementType="H" id="a45" x3="1.701191" y3="2.136181" z3="-1.955532">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                        <bondArray/>
                        <formula concise="C19H42N5O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2325999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/19C.5N.7O.42H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <bondArray/>
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</molecule>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;12;1;2;3;4;5;6;7;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/rA:73nO0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0102,-.851,.1749;1.55,-.0533,.5957;-2.8891,-.3121,1.355;.7382,-3.0524,2.4802;-1.5956,1.7499,-.1393;-6.0355,1.2205,.234;3.4371,.5277,-.5554;-.4256,-4.4988,.4267;2.9476,-3.4856,.8606;-4.7187,.6154,-1.8422;1.1298,2.2571,-.8051;6.2725,-.1098,-1.0561;-.7001,-2.0585,.8631;1.7606,-1.3252,1.2021;.4426,-1.7825,1.8584;-.2864,-3.1149,-.188;2.233,-2.3532,.1409;1.103,-2.8329,-.7882;-2.3633,-.5363,.0561;-3.8988,1.3142,-.7704;-2.4459,.775,-.7376;-4.6545,1.2169,.5983;-4.3075,-.1119,1.3092;2.6046,.8496,.5774;-4.343,2.4289,1.4807;2.0251,2.2589,.4165;3.1576,3.2842,.3001;-4.5861,1.1881,-3.2238;4.3808,1.4873,-.9031;4.3016,2.7646,-.523;5.4369,.9178,-1.792;.6336,-2.9994,3.4405;-1.5954,1.5902,.8194;-6.5933,1.2214,1.0249;-.0264,-4.5071,1.3773;-1.4138,-4.7584,.5083;.0247,-5.2269,-.1374;2.3965,-3.7926,1.6757;3.1241,-4.2862,.2463;3.8607,-3.1784,1.2102;-4.5199,-.3879,-1.876;-5.6974,.6938,-1.5181;1.5417,1.7148,-1.5717;.1866,1.8642,-.5908;.9777,3.2091,-1.1493;6.8052,.3156,-.2914;5.6821,-.8419,-.6523;6.941,-.5628,-1.6862;-1.564,-2.4034,1.4386;2.5134,-1.2357,1.9942;.118,-1.0417,2.5904;-1.0064,-3.0997,-1.0067;2.9927,-1.8866,-.4827;1.4382,-3.6661,-1.4132;.9407,-2.0008,-1.4791;-2.9254,-1.3483,-.434;-3.8618,2.3596,-1.0798;-2.0798,.6227,-1.7556;-4.797,-.9532,.8001;-4.651,-.0931,2.345;3.2136,.8028,1.4887;-4.9658,2.3872,2.3797;-3.3019,2.4514,1.8069;-4.5629,3.3567,.9478;1.3823,2.4857,1.2663;2.7767,4.2249,-.1132;3.5001,3.5291,1.3124;-5.2155,.6029,-3.8922;-4.9209,2.2235,-3.197;-3.5471,1.1292,-3.5415;5.0823,3.4537,-.8221;6.1143,1.692,-2.147;4.9977,.3965,-2.6448;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1982396 0.0891449 0.0713990</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="73">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="73">8 8 8 8 8 8 8 7 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017918954 0.002451020 0.004150017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016581345 0.014595859 -0.007895806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022629625 0.007473740 -0.007815333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487413 -0.018245195 -0.017533012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000284331 -0.011040624 -0.014045825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000601851 -0.014078053 -0.017592829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004806362 -0.002027698 -0.012498585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004454724 -0.004125463 0.003118759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000621881 -0.000480519 0.007597429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013834113 0.009680344 -0.008897921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003793770 -0.004491867 -0.002265449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504561 -0.008065550 0.005214157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003862341 0.006469930 0.004298845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008770702 0.000954354 0.004026664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002052027 0.004771086 0.010473376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001878163 0.032665721 -0.018521209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014321979 0.035182429 -0.016610642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004424425 -0.006508691 0.020067731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004446829 0.001200766 0.004773222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006643647 0.021891448 0.015476753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018168944 0.017714265 0.008284434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006077618 0.018823455 0.011134485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011975093 -0.002186499 -0.022249830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007447909 -0.015382188 0.009303883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007685226 -0.006048444 -0.006629776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005156442 -0.011172324 0.022258649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010672411 -0.009568146 -0.006444281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001634673 -0.017633003 -0.041289629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010720194 0.008398653 0.011262143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018058470 -0.019494269 -0.009891291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021922072 0.015628553 -0.009347302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166735 -0.000134006 0.006612334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003367383 -0.001606206 0.007374295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722121 0.000436181 0.007249080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001744972 -0.007487534 0.016101347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006942984 -0.013621908 0.000658088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007257348 -0.014368608 0.009587270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004463925 -0.005881905 0.020460706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009670859 -0.015448563 -0.006363448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012434525 -0.009719152 0.000824257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020889909 -0.007500789 0.015909204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014142132 -0.008563728 0.024386628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003628982 -0.007323874 -0.014452147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008040110 0.007014260 -0.007789128</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004360401 -0.013855662 0.000500579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011383196 -0.006801163 0.000562060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002237624 -0.000809899 0.007403280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002347599 -0.003785103 0.003639672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002692201 0.006507717 -0.007407757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401973 0.005458415 -0.001763221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003342988 0.005456210 -0.001672916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006209212 0.008696832 -0.022049938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003027226 -0.009150905 -0.012592944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008023225 -0.005580465 -0.006752625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001648300 0.000065190 -0.002717431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006285646 0.002553917 0.003773497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012267010 -0.002380995 0.018894036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006432479 -0.012443032 0.005952873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002441082 0.011936846 0.006351431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618306 0.002447063 0.001008364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004090177 0.010336058 0.004215212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000604526 0.000319671 -0.001837971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002743434 -0.004199020 0.004583311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009308853 0.009920009 0.017931285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008935797 0.017890134 0.002034934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000817495 0.000844052 -0.001828687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001324192 -0.000445104 -0.000259839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009741889 -0.005693872 -0.005881040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012196887 0.006081928 0.002319849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005755981 0.002193444 -0.016110514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012044597 0.010247002 -0.002291996</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041289629</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010700314</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1548.89952526</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT117416.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-06-29T12:22:13.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="73">O O O O O O O N N N N N 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 H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="73">-0.509400 -0.517218 -0.507365 -0.573638 -0.548287 -0.575349 -0.538024 -0.497048 -0.531893 -0.433481 -0.492005 -0.483479 0.120391 0.128190 0.127689 -0.034325 -0.039469 -0.259311 0.373256 -0.065901 0.146896 0.248906 0.014892 0.393965 -0.312805 -0.061089 -0.233928 -0.236363 0.358646 -0.149521 -0.185977 0.375618 0.342866 0.348487 0.387027 0.409090 0.349932 0.384683 0.375527 0.414415 0.366023 0.389159 0.383107 0.397430 0.381064 0.384021 0.380795 0.391894 0.172444 0.180881 0.173006 0.217488 0.225458 0.185930 0.211911 0.120131 0.201466 0.168010 0.125656 0.162464 0.167603 0.130982 0.098403 0.142550 0.212380 0.175018 0.193559 0.193739 0.198533 0.182836 0.148491 0.208483 0.214482</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">5.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="73">O O O O O O O N N N N N 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 H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">5.00000</scalar>
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               </property>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.779E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.192E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">123.6237546,-16.8785224,-106.7452322,-22.5891532,1.6018097,-23.0937039</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H42N5O7)]</scalar>
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               </module>
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                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  5 Multiplicity = 1</scalar>
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               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <module cmlx:templateRef="l103.init">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">13 19 14 24 19 23 15 32 21 33 22 34 24 29 16 35 36 37 17 38 39 40 20 28 41 42 26 43 44 45 31 46 47 48 15 16 49 15 17 50 51 18 52 18 53 54 55 21 56 21 22 57 58 23 25 59 60 26 61 62 63 64 27 65 30 66 67 68 69 70 30 31 71 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="75">1.424 1.3942 1.4247 1.3885 1.4191 1.4331 1.4445 0.9675 1.4253 0.9719 1.4282 0.9677 1.4422 1.39 1.5207 1.031 1.025 1.0252 1.5202 1.0307 1.0244 1.0248 1.5196 1.5014 1.0234 1.034 1.5146 1.0253 1.044 1.0237 1.5152 1.0244 1.0235 1.0243 1.5404 1.5466 1.0939 1.5417 1.5512 1.0964 1.0908 1.5395 1.0903 1.5396 1.088 1.0942 1.0936 1.5351 1.1025 1.5501 1.5665 1.0909 1.0925 1.5465 1.5313 1.0985 1.0914 1.5322 1.097 1.0944 1.0912 1.0923 1.5322 1.0895 1.5021 1.0958 1.0963 1.0887 1.0886 1.0881 1.335 1.4932 1.0834 1.0883 1.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="145">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">13 14 19 15 21 22 24 16 16 16 35 35 36 17 17 17 38 38 39 20 20 20 28 28 41 26 26 26 43 43 44 31 31 31 46 46 47 1 1 1 15 15 16 2 2 2 15 15 17 4 4 4 13 13 14 8 8 8 13 13 18 9 9 9 14 14 18 16 16 16 17 17 54 1 1 1 3 3 21 10 10 10 21 21 22 5 5 5 19 19 20 6 6 6 20 20 23 3 3 3 22 22 59 2 2 2 7 7 26 22 22 22 62 62 63 11 11 11 24 24 27 26 26 26 30 30 66 10 10 10 68 68 69 7 7 30 27 27 29 12 12 12 29 29 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">19 24 23 32 33 34 29 35 36 37 36 37 37 38 39 40 39 40 40 28 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 15 16 49 16 49 49 15 17 50 17 50 50 13 14 51 14 51 51 13 18 52 18 52 52 14 18 53 18 53 53 17 54 55 54 55 55 3 21 56 21 56 56 21 22 57 22 57 57 19 20 58 20 58 58 20 23 25 23 25 25 22 59 60 59 60 60 7 26 61 26 61 61 62 63 64 63 64 64 24 27 65 27 65 65 30 66 67 66 67 67 68 69 70 69 70 70 30 31 31 29 71 71 29 72 73 72 73 73</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="145">116.3513 118.2876 111.0739 110.9174 107.574 110.4211 115.7379 110.1621 110.5428 112.5592 107.3288 109.3631 106.6965 110.1737 112.2841 110.9172 109.4871 107.2147 106.5788 115.2147 111.6741 104.7583 109.0482 110.0633 105.5806 111.4844 111.6485 110.9734 108.5072 107.4638 106.5404 111.5732 111.0098 111.1693 107.6068 107.6738 107.6222 108.7768 107.9998 110.4672 111.2903 107.6029 110.6993 108.6393 110.2121 109.6412 110.7931 107.6759 109.8296 105.808 105.6088 111.6563 114.3482 109.5435 109.7932 108.8069 114.008 104.8236 112.4107 108.9111 107.4988 108.2368 113.4932 105.2246 113.3173 108.6946 107.4722 118.9622 111.0834 104.5798 110.9225 104.6581 105.3048 108.5 106.8032 111.5005 108.5639 109.529 111.8262 111.1417 109.114 105.0093 114.3368 107.9109 108.8827 109.5787 109.2775 106.6592 111.0092 110.1611 110.0526 104.0935 109.6573 109.9812 110.2887 110.8702 111.6837 110.9058 110.4205 106.4738 110.1776 110.54 108.2274 107.6776 108.1946 112.5147 109.9441 108.8186 109.6572 109.1118 112.4995 110.4969 107.3488 108.5764 108.688 107.8886 112.1147 106.2963 110.1188 109.4387 110.8557 111.9026 110.256 108.0728 110.7915 110.2011 105.3793 107.9924 108.2376 109.412 110.4054 110.0983 110.6296 123.2997 111.4552 125.1906 122.1524 118.6905 119.1555 111.0752 107.3105 106.1029 111.2948 111.2624 109.5891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="145">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="219">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="219">19 19 19 13 13 13 24 24 24 14 14 14 23 23 23 19 19 19 32 32 32 33 33 33 34 34 34 29 29 29 24 24 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 28 28 28 41 41 41 42 42 42 20 20 20 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 1 1 1 16 16 16 49 49 49 1 1 1 15 15 15 49 49 49 2 2 2 17 17 17 50 50 50 2 2 2 15 15 15 50 50 50 8 8 8 13 13 13 52 52 52 9 9 9 14 14 14 53 53 53 1 1 1 3 3 3 56 56 56 10 10 10 22 22 22 57 57 57 10 10 10 21 21 21 57 57 57 6 6 6 20 20 20 25 25 25 6 6 6 20 20 20 23 23 23 2 2 2 7 7 7 61 61 61 11 11 11 24 24 24 65 65 65 26 26 66 66 67 67 7 7 31 31 7 7 7 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="219">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="219">13 13 13 19 19 19 14 14 14 24 24 24 19 19 19 23 23 23 15 15 15 21 21 21 22 22 22 24 24 24 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="219">15 16 49 3 21 56 15 17 50 7 26 61 1 21 56 22 59 60 13 14 51 19 20 58 20 23 25 2 26 61 30 31 13 18 52 13 18 52 13 18 52 14 18 53 14 18 53 14 18 53 21 22 57 21 22 57 21 22 57 68 69 70 68 69 70 68 69 70 24 27 65 24 27 65 24 27 65 29 72 73 29 72 73 29 72 73 4 14 51 4 14 51 4 14 51 8 18 52 8 18 52 8 18 52 4 13 51 4 13 51 4 13 51 9 18 53 9 18 53 9 18 53 17 54 55 17 54 55 17 54 55 16 54 55 16 54 55 16 54 55 5 20 58 5 20 58 5 20 58 5 19 58 5 19 58 5 19 58 6 23 25 6 23 25 6 23 25 3 59 60 3 59 60 3 59 60 62 63 64 62 63 64 62 63 64 11 27 65 11 27 65 11 27 65 30 66 67 30 66 67 30 66 67 29 71 29 71 29 71 27 71 27 71 12 72 73 12 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="219">-134.2196 104.8696 -16.3262 64.3003 -178.8453 -56.408 146.5722 -91.8664 29.1452 83.5564 -157.6535 -36.3513 -174.3555 69.9267 -52.4346 -67.7429 54.6833 171.9509 -121.81 116.5898 -2.6997 -33.2002 88.6376 -152.427 -176.2917 65.7182 -57.4678 166.9296 49.2662 -70.8479 -19.4718 163.0873 -44.9742 81.3655 -161.3527 73.479 -160.1813 -42.8995 -167.3178 -40.9781 76.3037 46.4354 -80.266 162.5025 168.7556 42.0541 -75.1773 -72.1172 161.1813 43.9499 -84.2686 148.7443 32.1588 40.8533 -86.1337 157.2807 154.6557 27.6687 -88.9169 179.8922 -60.5703 60.0558 53.4187 172.9562 -66.4176 -61.9607 57.5768 178.203 -40.6056 80.8142 -157.9091 80.9438 -157.6364 -36.3597 -160.3594 -38.9396 82.3371 -64.9647 56.8904 173.9871 55.0542 176.9093 -65.994 174.8227 -63.3222 53.7745 -177.877 -62.0875 61.6262 -59.0102 56.7792 -179.5071 62.4312 178.2207 -58.0656 -160.2854 72.4593 -46.5591 80.3838 -46.8715 -165.8899 -39.234 -166.4893 74.4923 -178.486 65.6089 -57.9707 60.3088 -55.5963 -179.1759 -59.8134 -175.7185 60.7018 158.258 -74.9386 44.468 -81.4696 45.3338 164.7405 37.359 164.1624 -76.431 -83.5159 47.0863 160.2015 40.9153 171.5175 -75.3672 160.757 -68.6408 44.4745 83.5763 -47.0979 -160.1826 -40.4057 -171.0799 75.8354 -160.5106 68.8152 -44.2695 -51.8464 -172.6401 65.2003 64.9656 -55.8281 -177.9877 -174.0794 65.1269 -57.0327 157.5075 -81.5212 40.7015 -78.4213 42.5501 164.7728 42.8753 163.8466 -73.9307 -31.6518 85.9025 -149.8665 -156.8 -39.2457 84.9853 82.4408 -160.0049 -35.7739 163.9453 41.3781 -78.1962 49.8827 -72.6844 167.7412 -73.8785 163.5543 43.9799 59.3584 178.378 -59.9475 173.9358 -67.0446 54.6299 -62.6315 56.3881 178.0625 -53.7157 -176.3674 61.5359 63.6263 -59.0254 178.8779 -176.7693 60.5789 -61.5177 -81.1222 42.6695 157.3645 39.0077 162.7994 -82.5055 160.2618 -75.9465 38.7485 -10.0878 169.4562 -133.5782 45.9657 110.1911 -70.2649 -1.2371 179.2209 175.8482 -3.6937 -66.4679 174.0298 51.496 116.1493 -3.3529 -125.8868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="219">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.259234e-11</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">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">73</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">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1982396 0.0891449 0.0713990</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1548.89952526</scalar>
               </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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   222 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  0 Test12= 6.70D-14 1.00D-09 XBig12= 1.67D+02 5.76D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  1 Test12= 6.70D-14 1.00D-09 XBig12= 2.14D+01 1.37D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 6.70D-14 1.00D-09 XBig12= 1.30D-01 2.77D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 6.70D-14 1.00D-09 XBig12= 2.44D-04 1.13D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 6.70D-14 1.00D-09 XBig12= 2.58D-07 2.97D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">104 vectors produced by pass  5 Test12= 6.70D-14 1.00D-09 XBig12= 2.02D-10 1.29D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  6 Test12= 6.70D-14 1.00D-09 XBig12= 1.55D-13 4.20D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  7 Test12= 6.70D-14 1.00D-09 XBig12= 1.76D-16 1.28D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1204 with   222 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      311.21 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26983S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-06-29T12:50:42.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-19.20218 -19.19367 -14.48810 -14.48727 -14.48636 -14.48304 -14.47416 -10.34774 -10.33443 -10.30433 -10.29991 -10.29985 -10.29830 -10.29628 -10.29622 -10.29405 -10.29175 -10.28878 -10.28842 -10.28652 -10.26624 -10.26338 -10.25008 -10.23553 -10.22571 -10.20246 -1.14010 -1.13041 -1.09341 -1.08188 -1.07928 -1.07437 -1.06066 -1.03540 -1.03147 -1.03027 -1.02845 -1.02146 -0.87861 -0.85010 -0.83840 -0.83709 -0.81783 -0.80084 -0.78580 -0.75343 -0.75085 -0.72704 -0.71641 -0.70892 -0.69299 -0.68748 -0.67948 -0.67092 -0.63593 -0.62975 -0.62338 -0.62137 -0.61755 -0.61212 -0.60865 -0.60779 -0.60666 -0.60153 -0.59640 -0.59589 -0.58177 -0.57468 -0.57079 -0.56164 -0.55410 -0.54857 -0.54235 -0.53465 -0.53066 -0.52332 -0.52099 -0.51657 -0.50993 -0.50762 -0.50548 -0.49617 -0.48553 -0.47675 -0.47509 -0.47067 -0.45943 -0.45563 -0.45318 -0.45047 -0.44541 -0.44266 -0.43899 -0.43346 -0.43277 -0.42865 -0.42412 -0.41727 -0.41582 -0.40797 -0.40701 -0.39954 -0.39834 -0.39526 -0.38988 -0.38447 -0.37235 -0.35898 -0.35614 -0.35061 -0.34099 -0.33155 -0.32687 -0.31811 -0.29454 -0.27080</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="554">-0.02615 -0.00844 0.00122 0.01552 0.02055 0.02866 0.03270 0.04102 0.04561 0.05148 0.05535 0.06312 0.06570 0.06827 0.07103 0.07657 0.07892 0.08329 0.08459 0.08714 0.09187 0.09382 0.09482 0.09734 0.10316 0.10545 0.10749 0.11002 0.11105 0.11355 0.11720 0.12013 0.12453 0.12831 0.13114 0.13126 0.13378 0.13954 0.14120 0.14413 0.14903 0.15140 0.15293 0.15623 0.15932 0.16131 0.16416 0.16633 0.16986 0.17259 0.17632 0.17667 0.17855 0.18423 0.18559 0.18834 0.19104 0.19445 0.20049 0.20384 0.20727 0.21396 0.21819 0.22199 0.22944 0.23603 0.23672 0.24348 0.25363 0.25711 0.27107 0.27352 0.29428 0.31404 0.32396 0.40685 0.41471 0.42725 0.45588 0.45718 0.46060 0.46885 0.47373 0.47500 0.47651 0.47969 0.48569 0.48903 0.49032 0.49411 0.50003 0.50472 0.50950 0.51469 0.52305 0.52766 0.52955 0.54128 0.54264 0.54879 0.55009 0.55263 0.55590 0.55857 0.56764 0.56911 0.57495 0.58066 0.59050 0.59436 0.60063 0.60475 0.61334 0.61998 0.62609 0.62883 0.63906 0.64020 0.65100 0.65803 0.66156 0.66857 0.67618 0.67758 0.68109 0.69391 0.69774 0.70603 0.71058 0.71514 0.72358 0.72449 0.73126 0.74037 0.74597 0.74952 0.75542 0.76002 0.76449 0.76926 0.76962 0.77171 0.77542 0.77600 0.77881 0.78776 0.79106 0.79448 0.80212 0.80350 0.80716 0.81012 0.81169 0.81661 0.81836 0.82058 0.82727 0.83042 0.83554 0.83673 0.84368 0.84717 0.85048 0.85662 0.86266 0.86439 0.86963 0.87071 0.87700 0.87906 0.88280 0.89301 0.89466 0.90042 0.90479 0.90916 0.91192 0.91467 0.91925 0.92665 0.93268 0.93621 0.94512 0.94666 0.95334 0.96297 0.97895 0.98072 0.98247 0.99214 1.00426 1.01000 1.03123 1.03514 1.04637 1.05731 1.06259 1.06721 1.07358 1.07967 1.08697 1.09733 1.10493 1.11173 1.11765 1.12691 1.14195 1.15290 1.16031 1.16194 1.17991 1.18731 1.19557 1.20014 1.21034 1.21653 1.22292 1.23801 1.24403 1.27714 1.28628 1.29157 1.30206 1.31885 1.32603 1.34055 1.34539 1.35635 1.36629 1.37370 1.38109 1.39203 1.39536 1.40305 1.41671 1.42419 1.44873 1.45195 1.46070 1.46866 1.47114 1.48553 1.49073 1.49252 1.50706 1.50990 1.51637 1.52346 1.53417 1.54833 1.55862 1.56108 1.58786 1.59122 1.60438 1.60692 1.62278 1.62572 1.63808 1.64288 1.65374 1.66261 1.67113 1.67533 1.68237 1.69265 1.69476 1.70541 1.71656 1.71821 1.72950 1.73372 1.74083 1.74379 1.74896 1.75737 1.76145 1.76638 1.76816 1.77367 1.78058 1.78508 1.79303 1.79564 1.79956 1.81057 1.81426 1.82429 1.82817 1.83581 1.84509 1.85073 1.85620 1.86549 1.87369 1.87602 1.88249 1.88761 1.90308 1.91271 1.91748 1.92060 1.92683 1.93086 1.93913 1.94551 1.94928 1.96589 1.96788 1.97152 1.97752 1.97997 1.98283 1.99184 1.99247 2.00290 2.00500 2.01017 2.01191 2.01732 2.01839 2.02566 2.03087 2.03786 2.04081 2.04719 2.05263 2.05347 2.06225 2.07307 2.07651 2.08087 2.08708 2.08851 2.09802 2.10267 2.10636 2.11277 2.12081 2.12260 2.12492 2.13182 2.14307 2.14403 2.14899 2.15287 2.15856 2.16237 2.17302 2.17580 2.18129 2.18762 2.19042 2.19343 2.19827 2.20299 2.20788 2.21333 2.21898 2.22702 2.23006 2.23894 2.24984 2.26353 2.26829 2.27227 2.27303 2.28546 2.29871 2.30203 2.30758 2.31265 2.32634 2.33223 2.33429 2.34710 2.35085 2.35915 2.36328 2.36918 2.37593 2.38095 2.38354 2.39118 2.40628 2.41244 2.41931 2.42296 2.42377 2.43993 2.44689 2.45136 2.46033 2.47170 2.47765 2.48552 2.50096 2.51171 2.51980 2.52837 2.53988 2.55461 2.56106 2.56192 2.57395 2.57550 2.57798 2.58227 2.59731 2.60000 2.61003 2.61575 2.61751 2.62310 2.63662 2.63964 2.64528 2.64841 2.65359 2.65619 2.66467 2.67705 2.67990 2.68170 2.68541 2.69037 2.69542 2.69959 2.70779 2.71400 2.71464 2.71843 2.72433 2.72826 2.73529 2.75150 2.75896 2.76100 2.77369 2.78279 2.78860 2.79546 2.79719 2.80359 2.81033 2.81310 2.82312 2.82341 2.82839 2.84205 2.84353 2.85414 2.85744 2.86839 2.88411 2.88604 2.89317 2.89630 2.90152 2.90242 2.90825 2.91024 2.91264 2.91842 2.92681 2.93446 2.94233 2.95383 2.96173 2.97296 2.98393 2.99151 3.00187 3.03018 3.04052 3.04807 3.08055 3.09650 3.11298 3.12681 3.13270 3.14600 3.15901 3.16796 3.18185 3.20180 3.20665 3.23711 3.24442 3.24922 3.26573 3.28766 3.29270 3.29948 3.31123 3.32181 3.32584 3.33082 3.33451 3.35075 3.35593 3.36652 3.36959 3.38048 3.38445 3.39253 3.39696 3.40549 3.41818 3.42053 3.42471 3.43238 3.43619 3.44512 3.45178 3.45925 3.46313 3.47191 3.48052 3.48597 3.50291 3.52279 3.53359 3.91599 3.95992 3.99840 4.02086 4.03201 4.09970 4.14285 4.17746 4.21299 4.23307 4.27320 4.28407 4.32802 4.36454 4.37227 4.41902 4.44115 4.51166 4.53030 4.55003 4.57382 4.59144 4.59442 4.65588 4.68942 4.71304 4.74233 4.83115 4.83743 4.88170 4.90335</array>
                     <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="73">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="73">O O O O O O O N N N N N 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 H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="73">-0.520794 -0.514916 -0.507428 -0.584357 -0.556833 -0.581664 -0.554398 -0.533894 -0.533508 -0.498107 -0.543146 -0.517228 0.156960 0.162017 0.120938 -0.024239 -0.030064 -0.227226 0.391001 -0.011794 0.146514 0.244746 0.024311 0.424786 -0.326916 -0.061632 -0.230382 -0.211214 0.357663 -0.128387 -0.166322 0.385265 0.355434 0.358222 0.375532 0.390168 0.384971 0.374820 0.385325 0.389828 0.365861 0.384790 0.367372 0.394003 0.375183 0.385939 0.382665 0.390379 0.171771 0.167757 0.177840 0.210322 0.210372 0.182711 0.200189 0.129502 0.193151 0.167957 0.136289 0.155138 0.171338 0.139514 0.125328 0.143721 0.203796 0.169060 0.184344 0.191419 0.195835 0.188081 0.151021 0.211009 0.212291</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">5.00000</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O O O N N N N N 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="31">-0.520794 -0.514916 -0.507428 -0.199092 -0.201398 -0.223441 -0.554398 0.616777 0.616465 0.252544 0.593411 0.641754 0.328731 0.329774 0.298778 0.186083 0.180308 0.155674 0.520503 0.181357 0.314471 0.244746 0.315738 0.596124 0.081647 0.142164 0.123022 0.364121 0.357663 0.022634 0.256979</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">5.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">322.191 -6.116 324.266 -11.291 4.799 287.178</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.069 -2.030 353.025 -8.163 8.722 319.725</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">-15.4210 -0.0012 -0.0008 -0.0005 7.9073 11.5038 21.4262 32.8194 34.2825</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="213">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213</array>
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