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               </parameter>
               <parameter dictRef="cc:hostname">
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               </parameter>
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               </parameter>
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               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">94</scalar>
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               </parameter>
               <parameter dictRef="cc:basis">
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               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
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                  <scalar dataType="xsd:string">#N</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
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                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
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                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
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                        <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="96">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 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 37 37 37 38 38 39 39 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">17 23 20 28 23 27 19 42 25 43 26 44 28 35 31 33 45 41 46 18 31 47 21 48 49 50 24 34 51 52 30 53 54 55 38 40 56 57 39 58 59 60 18 19 61 22 62 20 63 21 64 22 65 66 67 25 68 25 26 69 70 27 29 71 72 30 73 74 75 76 32 77 33 36 78 79 37 80 81 82 83 36 38 84 39 85 86 87 88 89 90 41 91 92 93 94</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="96">1.4283 1.4253 1.4292 1.4273 1.4279 1.4275 1.4246 0.96 1.4288 0.96 1.4318 0.96 1.4377 1.3835 1.2293 1.4179 0.96 1.4216 0.96 1.4437 1.3842 1.01 1.4634 1.01 1.01 1.01 1.4714 1.453 1.01 1.01 1.4598 1.01 1.01 1.01 1.4549 1.4572 1.01 1.01 1.4599 1.01 1.01 1.01 1.5365 1.5383 1.09 1.5362 1.09 1.5368 1.09 1.5403 1.09 1.5386 1.09 1.09 1.09 1.5353 1.09 1.5407 1.5545 1.09 1.09 1.5353 1.5376 1.09 1.09 1.535 1.09 1.09 1.09 1.09 1.5315 1.09 1.5245 1.4977 1.09 1.09 1.5335 1.09 1.09 1.09 1.09 1.3446 1.4955 1.09 1.5333 1.09 1.09 1.09 1.09 1.09 1.09 1.5204 1.09 1.09 1.09 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="183">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 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="183">17 20 23 19 25 26 28 33 41 18 18 31 21 21 21 48 48 49 24 24 24 34 34 51 30 30 30 53 53 54 38 38 38 40 40 56 39 39 39 58 58 59 1 1 1 18 18 19 11 11 11 17 17 22 4 4 4 17 17 20 2 2 2 19 19 21 12 12 12 20 20 22 18 18 18 21 21 66 1 1 1 3 3 25 13 13 13 25 25 26 5 5 5 23 23 24 6 6 6 24 24 27 3 3 3 26 26 71 2 2 2 7 7 30 26 26 26 74 74 75 14 14 14 28 28 32 8 8 11 30 30 30 36 36 78 9 9 9 31 31 37 13 13 13 81 81 82 7 7 36 32 32 35 33 33 33 39 39 85 15 15 15 35 35 87 16 16 16 37 37 89 15 15 15 41 41 91 10 10 10 40 40 93</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="183">1 2 3 4 5 6 7 9 10 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 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="183">23 28 27 42 43 44 35 45 46 31 47 47 48 49 50 49 50 50 34 51 52 51 52 52 53 54 55 54 55 55 40 56 57 56 57 57 58 59 60 59 60 60 18 19 61 19 61 61 17 22 62 22 62 62 17 20 63 20 63 63 19 21 64 21 64 64 20 22 65 22 65 65 21 66 67 66 67 67 3 25 68 25 68 68 25 26 69 26 69 69 23 24 70 24 70 70 24 27 29 27 29 29 26 71 72 71 72 72 7 30 73 30 73 73 74 75 76 75 76 76 28 32 77 32 77 77 11 33 33 36 78 79 78 79 79 31 37 80 37 80 80 81 82 83 82 83 83 36 38 38 35 84 84 39 85 86 85 86 86 35 87 88 87 88 88 37 89 90 89 90 90 41 91 92 91 92 92 40 93 94 93 94 94</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="183">111.1867 111.2013 112.2057 109.471 109.4711 109.4709 115.4899 109.4706 109.4712 122.5755 120.9137 116.5108 109.4713 109.4717 109.4715 109.4711 109.4706 109.4711 110.5806 106.7637 106.7638 106.318 106.318 120.0001 109.4714 109.4711 109.4715 109.4709 109.4711 109.4713 111.0127 106.42 106.4195 106.478 106.4778 119.9996 109.4712 109.4715 109.4714 109.4707 109.4712 109.4713 107.8819 109.6358 107.8434 113.5003 109.7405 108.0996 111.5551 111.627 103.683 112.2668 108.6848 108.5884 109.8869 109.0938 106.4482 113.0713 108.7052 109.4197 108.4547 109.0366 107.9147 113.6802 108.9908 108.6142 110.8912 110.7405 105.2884 111.2446 109.2145 109.2702 114.2249 105.723 105.7228 105.7836 105.784 119.9998 110.6684 108.5854 107.6189 110.8278 105.3962 113.6844 109.0522 110.6418 106.8586 111.5583 109.7144 108.9007 109.8566 108.7169 106.5593 111.97 109.0778 110.5137 108.9515 109.1955 106.3037 110.6381 111.6513 109.9766 111.0795 105.1109 105.1105 107.7194 107.7196 119.9998 111.0342 110.525 105.7357 110.6782 106.1797 112.5218 109.4716 109.4711 109.4715 109.4711 109.4712 109.4709 111.7221 110.3628 104.6231 109.8751 109.4851 110.671 125.1554 122.3586 112.4764 110.3264 106.9869 106.9871 106.2009 106.2013 120.0003 109.5414 109.2616 106.4869 112.6139 108.9669 109.7835 109.4712 109.4714 109.4712 109.4713 109.4711 109.4711 123.7892 113.6269 122.5838 122.5843 124.3248 113.091 113.4347 105.9287 105.9283 105.9221 105.9224 120.0 111.9514 105.7391 105.7392 106.748 106.7485 120.0003 110.8992 105.5894 105.5891 107.3392 107.3393 120.0004 110.6794 105.7604 105.7604 107.2674 107.2671 119.9998 108.7448 105.7785 105.7788 108.0567 108.0568 119.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="183">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="277">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 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="277">23 23 23 17 17 17 28 28 28 20 20 20 27 27 27 23 23 23 42 42 42 43 43 43 44 44 44 35 35 35 28 28 45 45 45 46 46 46 31 31 31 47 47 47 18 18 47 47 48 48 48 49 49 49 50 50 50 34 34 34 51 51 51 52 52 52 24 24 24 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 40 40 40 56 56 56 57 57 57 38 38 38 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 1 1 1 19 19 19 61 61 61 1 1 1 18 18 18 61 61 61 11 11 11 17 17 17 62 62 62 4 4 4 17 17 17 63 63 63 2 2 2 19 19 19 64 64 64 12 12 12 20 20 20 65 65 65 1 1 1 3 3 3 68 68 68 13 13 13 26 26 26 69 69 69 13 13 13 25 25 25 69 69 69 6 6 6 24 24 24 29 29 29 6 6 6 24 24 24 27 27 27 2 2 2 7 7 7 73 73 73 14 14 14 28 28 28 77 77 77 8 8 8 11 11 11 30 30 78 78 79 79 9 9 9 31 31 31 80 80 80 7 7 38 38 7 7 7 36 36 36 33 33 33 85 85 85 86 86 86 15 15 15 91 91 91 92 92 92</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="277">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 9 9 9 10 10 10 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="277">17 17 17 23 23 23 20 20 20 28 28 28 23 23 23 27 27 27 19 19 19 25 25 25 26 26 26 28 28 28 35 35 33 33 33 41 41 41 18 18 18 18 18 18 31 31 31 31 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 34 34 34 34 34 34 34 34 34 30 30 30 30 30 30 30 30 30 38 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 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 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 36 36 36 36 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="277">18 19 61 3 25 68 19 21 64 7 30 73 1 25 68 26 71 72 17 20 63 23 24 70 24 27 29 2 30 73 36 38 31 37 80 40 93 94 17 22 62 17 22 62 8 33 8 33 20 22 65 20 22 65 20 22 65 25 26 69 25 26 69 25 26 69 81 82 83 81 82 83 81 82 83 28 32 77 28 32 77 28 32 77 35 87 88 35 87 88 35 87 88 41 91 92 41 91 92 41 91 92 37 89 90 37 89 90 37 89 90 11 22 62 11 22 62 11 22 62 4 20 63 4 20 63 4 20 63 21 66 67 21 66 67 21 66 67 2 21 64 2 21 64 2 21 64 12 22 65 12 22 65 12 22 65 18 66 67 18 66 67 18 66 67 5 24 70 5 24 70 5 24 70 5 23 70 5 23 70 5 23 70 6 27 29 6 27 29 6 27 29 3 71 72 3 71 72 3 71 72 74 75 76 74 75 76 74 75 76 14 32 77 14 32 77 14 32 77 36 78 79 36 78 79 36 78 79 9 37 80 9 37 80 35 84 35 84 35 84 39 85 86 39 85 86 39 85 86 32 84 32 84 15 87 88 15 87 88 16 89 90 16 89 90 16 89 90 10 93 94 10 93 94 10 93 94</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="277">87.4559 -148.4897 -31.0141 89.1941 -148.9506 -25.4843 87.2181 -148.5151 -30.7137 86.9568 -149.8173 -27.7842 -177.0101 62.4613 -60.9427 -63.8325 52.3958 179.9393 46.0706 -78.4157 163.6116 160.6485 -76.5085 42.6187 -40.3711 -161.3119 80.0853 77.1682 -45.9696 -168.368 14.9553 -164.9284 22.3092 -101.4872 140.0014 -77.177 38.6736 166.9722 146.5962 -86.8997 29.8086 -33.4029 93.1012 -150.1905 0.0088 178.9008 -179.9921 -1.1 -161.7884 74.207 -43.7852 -41.7882 -165.7927 76.215 78.2121 -45.7925 -163.7847 -79.5552 157.3856 38.9709 35.6936 -87.3656 154.2197 165.1959 42.1367 -76.278 158.3834 -81.6164 38.3836 42.8557 162.8559 -77.1442 -86.0887 33.9115 153.9114 -125.8724 -3.3099 115.7667 -5.8728 116.6898 -124.2337 114.1275 -123.31 -4.2335 179.5688 -64.5584 63.6952 -64.9656 50.9073 179.1609 64.1035 179.9764 -51.77 -178.2328 -62.3715 65.9062 66.3375 -177.8012 -49.5235 -62.8037 53.0575 -178.6648 -160.3585 -44.3988 83.6819 -40.3589 75.6007 -156.3186 79.6414 -164.3989 -36.3182 -161.1578 72.6887 -47.4497 77.1521 -49.0014 -169.1398 -43.9091 -170.0626 69.799 166.0641 -71.7829 49.9365 -73.2295 48.9235 170.6429 48.7489 170.9019 -67.3787 -75.2363 40.6465 168.8806 50.8782 166.761 -65.0049 171.0725 -73.0447 55.1895 -165.9376 72.6078 -48.693 71.4666 -49.988 -171.2888 -49.8502 -171.3048 67.3945 165.6937 -70.5901 50.1051 -73.1766 50.5396 171.2348 48.3342 172.0505 -67.2544 72.4803 -43.3672 -171.6722 -51.3216 -167.1691 64.5259 -171.984 72.1685 -56.1365 -53.9853 -174.8881 62.4721 67.7726 -53.1302 -175.7699 -173.7345 65.3627 -57.2771 161.9896 -76.45 45.37 -75.5003 46.0602 167.8801 45.267 166.8275 -71.3526 -44.9701 75.0832 -162.0775 -166.5638 -46.5106 76.3288 72.1945 -167.7523 -44.9129 174.6445 60.0334 -70.7448 54.7374 -59.8737 169.3482 -69.0703 176.3186 45.5405 -86.0754 33.9246 153.9242 32.6211 152.6211 -87.3793 155.837 -84.163 35.8366 59.88 -62.9608 175.2987 -176.6878 60.4714 -61.2692 -58.072 179.0872 57.3467 -166.1971 -51.0927 78.698 -42.5584 72.546 -157.6633 78.4715 -166.4241 -36.6333 -2.7171 119.0887 -118.8474 178.3552 -59.8389 62.225 13.1023 -166.8973 -102.4964 77.5039 128.7015 -51.2982 61.7515 177.5139 -54.011 -60.2127 55.5496 -175.9752 178.186 -66.0517 62.4235 2.332 -177.6683 -177.7944 2.2052 61.891 -53.3674 177.1498 -117.9943 126.7473 -2.7355 -179.3852 65.7436 -64.5142 64.8485 -50.0227 179.7195 -63.6192 -178.4905 51.2518 179.2567 64.8847 -66.371 64.3367 -50.0352 178.7091 -65.8235 179.8045 48.5489</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">94</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 63 out of a maximum of 564</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="276">0.00091 0.00241 0.00273 0.00317 0.00345 0.00417 0.00478 0.00494 0.00559 0.00633 0.00647 0.00698 0.00762 0.00778 0.00806 0.00932 0.00970 0.01013 0.01035 0.01115 0.01188 0.01286 0.01332 0.01363 0.01407 0.01476 0.01553 0.01577 0.01724 0.01804 0.02050 0.02162 0.02413 0.02804 0.03002 0.03194 0.03422 0.03463 0.03643 0.03732 0.03802 0.03814 0.03919 0.03962 0.03967 0.04033 0.04124 0.04172 0.04246 0.04418 0.04571 0.04634 0.04789 0.04816 0.04846 0.04960 0.05002 0.05035 0.05058 0.05156 0.05180 0.05186 0.05244 0.05315 0.05349 0.05359 0.05398 0.05495 0.05523 0.05538 0.05561 0.05604 0.05640 0.05682 0.05712 0.05772 0.05825 0.05841 0.05882 0.05894 0.05945 0.06025 0.06090 0.06108 0.06138 0.06301 0.06307 0.06348 0.06437 0.06588 0.06629 0.06886 0.06928 0.07306 0.07378 0.07687 0.07730 0.08135 0.08302 0.08334 0.08446 0.08607 0.08734 0.08869 0.08916 0.09086 0.09114 0.09329 0.09358 0.09416 0.09576 0.09654 0.10282 0.10584 0.11293 0.11453 0.11587 0.12065 0.12214 0.12276 0.12484 0.12556 0.12645 0.12790 0.13110 0.13740 0.14129 0.15007 0.15223 0.15502 0.15720 0.15815 0.15854 0.15929 0.15935 0.15968 0.15986 0.15996 0.16005 0.16009 0.16023 0.16040 0.16070 0.16115 0.16160 0.16197 0.16295 0.16359 0.16535 0.16848 0.16963 0.17201 0.17595 0.17801 0.18281 0.19017 0.19618 0.19985 0.20656 0.20865 0.21224 0.21546 0.21831 0.21969 0.22067 0.22273 0.22590 0.22837 0.23379 0.23878 0.24858 0.25168 0.25611 0.26035 0.26514 0.27316 0.27665 0.27804 0.28048 0.28345 0.28666 0.28767 0.28790 0.29185 0.29391 0.29819 0.30094 0.30381 0.30523 0.30856 0.31286 0.31634 0.32116 0.32947 0.33868 0.34086 0.34498 0.34715 0.34725 0.34751 0.34775 0.34788 0.34795 0.34800 0.34806 0.34807 0.34809 0.34812 0.34813 0.34813 0.34814 0.34816 0.34817 0.34822 0.34823 0.34825 0.34835 0.34836 0.34844 0.34849 0.34855 0.34878 0.34889 0.34907 0.34937 0.35014 0.35029 0.35159 0.35438 0.35647 0.36098 0.36418 0.36774 0.37452 0.37648 0.37863 0.38028 0.39481 0.39735 0.40037 0.40700 0.41328 0.41357 0.41505 0.41988 0.42132 0.42744 0.43059 0.44699 0.44719 0.45623 0.45843 0.45883 0.45955 0.45976 0.45983 0.45996 0.46003 0.46039 0.46114 0.46135 0.46291 0.46579 0.47078 0.50363 0.52032 0.54396 0.55241 0.55439 0.55492 0.55503 0.55984 0.62813 0.86659 0.93146 2.43288</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.68174909e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="556">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 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 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 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 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 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96</array>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="5" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="1.462234" y3="-4.206623" z3="-0.227075">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C" id="a33" x3="0.9704" y3="-5.009348" z3="-2.441414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="4.971944" y3="-0.911991" z3="2.943084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a35" x3="-3.174011" y3="3.176976" z3="1.593339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a36" x3="-2.21411" y3="3.299641" z3="2.523517">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                  </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="C25H53N6O10"/>
                        <property dictRef="cml:molmass">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                  <module cmlx:templateRef="l202.rotconst">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H53N6O10"/>
                        <property dictRef="cml:molmass">
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                  </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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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                  </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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                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H53N6O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">544.3016999999998</scalar>
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H53N6O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">544.3016999999998</scalar>
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                  </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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                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H53N6O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">544.3016999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                  <module cmlx:templateRef="l202.rotconst">
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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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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H53N6O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">544.3016999999998</scalar>
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                  </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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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0771564 0.0556160 0.0354993</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="94">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="94">8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017754466 0.008892498 0.000820148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455679 0.008851194 0.008056010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018839166 0.007882850 0.007478892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002020041 0.004851769 -0.004534666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001502852 0.001424188 -0.019845194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002992491 -0.020759829 -0.014454692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011318292 -0.001165730 -0.005038428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007399145 0.010092974 -0.010310567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056729 -0.000552421 -0.013881248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008145802 0.002703829 -0.013717246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531467 -0.018860137 -0.002069993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189149 0.003836123 -0.003213793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012625687 0.008693717 0.014675402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001183426 0.000206552 -0.004377300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007170756 0.004260322 0.002040782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242305 0.000617953 -0.004311054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004752053 0.001123974 -0.003676977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000437225 0.003937868 0.002397295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001283344 -0.010469565 0.003049041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003898568 0.005498411 -0.003126324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018648396 0.024499402 0.027993384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003587294 0.004324503 -0.015797814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003315033 0.017219057 -0.003045688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008714467 0.025292356 -0.014084295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010864107 0.010371974 0.016020803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008078544 0.019845123 0.012227951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007338603 -0.004012305 0.013874842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010190956 -0.007997773 -0.003546862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011306028 -0.004371431 0.002264326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032258752 0.004152480 0.009139019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001561082 0.004675759 -0.000078396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019011401 0.002124764 -0.006930211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007565411 -0.025634965 0.013008530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004417523 -0.020257257 0.033562457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018358894 -0.000347352 0.010538975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025385440 -0.006009773 -0.010292370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000214864 -0.004491822 0.013697805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026217463 0.022164692 -0.004736223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029226781 0.005278615 -0.005820172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019664145 -0.012338482 0.000551366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018977179 0.005117002 0.016438100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000967805 0.008894832 -0.009787187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178433 -0.001957508 0.007052932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005532313 0.009188336 0.008084578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001630634 0.003715090 0.011138076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001371581 0.000097712 0.006723975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016815243 -0.004479466 -0.001817063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008944047 -0.006781876 0.002891929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013226557 -0.000935515 -0.011431749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002867896 -0.008647512 -0.004400564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016355833 -0.011924565 -0.017876798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010501340 -0.010988341 -0.026309079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016921420 -0.006063967 0.006781037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015707816 -0.012789757 -0.001812718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009841831 0.006325736 -0.006342033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017700755 -0.019967355 -0.007898123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016136966 -0.019369676 -0.010916554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013152881 -0.004135706 0.005248345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013147601 0.002879834 -0.009399316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008997804 -0.007780772 -0.008675881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001815581 -0.001172714 -0.006427130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088908 0.002105766 0.004560533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093686 -0.000492895 -0.002914161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002628667 -0.001329531 -0.005179519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000441184 0.004019436 0.000911545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005507095 0.002865478 0.022530104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004365847 -0.011302010 0.011011161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004548409 -0.009437654 0.007438034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647837 0.000452846 0.001639669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000333398 -0.007348093 -0.002512592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015441584 -0.000397699 -0.016410301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005169173 -0.011854958 -0.007651236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006396084 0.010892575 -0.001371822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000250770 0.005512845 0.000750833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974723 -0.001728619 -0.001594725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001512766 0.003685177 0.003134725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009999445 -0.002670484 0.000223898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012376057 0.006666707 0.011100943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014829530 -0.006205496 0.009972685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184418 0.003623328 -0.003955991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911966 0.000611016 0.000562006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000546662 0.000950179 -0.000079753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001904923 -0.003617455 0.001473700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013417677 0.003221971 0.000547635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005867634 -0.006020269 -0.022318166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003538905 0.013264717 -0.013220390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009010233 0.008213535 0.011159683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010057490 0.012875079 -0.004843476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005087932 -0.015146917 0.012218965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003441699 0.005957941 0.018247078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009880889 0.012464410 -0.003433371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006996248 0.008794989 0.013134420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013799399 -0.010540968 -0.013221777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007268402 -0.012862866 0.002317370</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033562457</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010464612</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2064.62558939</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT475187.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-09-24T15:14:32.000</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="94">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="94">O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="94">-0.534324 -0.504821 -0.502772 -0.531298 -0.555124 -0.568259 -0.526792 -0.516256 -0.561934 -0.558449 -0.607640 -0.503274 -0.431223 -0.515404 -0.443444 -0.494864 0.122116 0.029747 0.114620 0.139860 -0.075423 -0.196934 0.404285 -0.105183 0.144725 0.268191 0.036647 0.352595 -0.319916 -0.035975 0.592438 -0.240194 0.098364 -0.239965 0.342623 -0.133786 -0.211311 -0.165059 -0.140580 -0.122129 0.035814 0.308898 0.359753 0.342708 0.335031 0.337940 0.290007 0.397868 0.401280 0.297636 0.372609 0.364035 0.379446 0.368573 0.390535 0.377676 0.376591 0.396033 0.377025 0.394970 0.173303 0.178874 0.156802 0.171828 0.222691 0.158609 0.187947 0.130361 0.194404 0.159032 0.123642 0.162355 0.166553 0.122455 0.136189 0.132257 0.214227 0.176065 0.183774 0.179749 0.194338 0.202014 0.186969 0.142166 0.103516 0.185757 0.207286 0.202500 0.156296 0.214004 0.187046 0.192199 0.138185 0.148301</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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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="94">O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="94">-0.529434 -0.502607 -0.501831 -0.573918 -0.560462 -0.569796 -0.532447 -0.560356 -0.570988 -0.550294 -0.557465 -0.535647 -0.496136 -0.547249 -0.502947 -0.524083 0.136741 0.050483 0.127790 0.151198 -0.025525 -0.207980 0.418407 -0.023338 0.141189 0.238455 0.038760 0.387798 -0.345283 -0.060583 0.587731 -0.214403 0.099074 -0.210192 0.347270 -0.136017 -0.203621 -0.133296 -0.113429 -0.096858 0.034476 0.373216 0.367280 0.356028 0.332084 0.341727 0.311143 0.378332 0.382673 0.371226 0.364747 0.371491 0.381143 0.386781 0.377379 0.374704 0.375939 0.386142 0.380980 0.381864 0.155786 0.158138 0.159304 0.160536 0.197095 0.157357 0.170118 0.117580 0.181153 0.161588 0.127161 0.150360 0.164076 0.134841 0.140639 0.147850 0.207889 0.166359 0.169706 0.141243 0.189882 0.193463 0.187606 0.146976 0.144799 0.153858 0.205866 0.205129 0.188981 0.191480 0.186771 0.190007 0.134175 0.144164</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">5.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-18.1538 -6.0768 2.9559</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">19.3708</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">94.1977 49.6600 101.7329</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">134.0031 22.4624 -156.4654 94.1977 49.6600 101.7329</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.4287 -794.0934 -28.3112 -641.6968 16.3243 526.6314 -79.7619 -68.7252 -318.3554 -278.2273</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8135.4510 -3059.5883 -2776.2510 526.6525 -195.8094 4306.7601 846.2695 357.7414 -1442.4344 -2330.1209 -2205.9393 -1362.8974 397.6534 1391.9191 336.0662</array>
                  </list>
               </property>
            </propertyList>
            <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">2.423E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.788E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">99.6279966,16.7002224,-116.328219,70.033718,36.9209797,75.6359495</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H53N6O10)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-6.7165611 -1.736087 0.9403415</array>
               </module>
            </module>
            <molecule formalCharge="5" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.53151825" y3="0.40750043" z3="-0.00965026">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000000261 -0.000000867 -0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000023 -0.000000264 -0.000000911</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000435 -0.000001281 -0.000001441</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000514 -0.000002975 -0.000000413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000812 0.000000612 -0.000002396</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000352 0.000002046 0.000000089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000264 -0.000002037 0.000002217</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000267 -0.000000200 0.000001207</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001238 -0.000000341 -0.000001963</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000490 0.000000018 0.000001958</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000260 -0.000000390 -0.000000196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000300 0.000000449 -0.000001290</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000611 -0.000001227 -0.000001939</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000748 0.000002150 -0.000002605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000451 -0.000003136 0.000004496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000062 0.000001065 0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000560 0.000001738 -0.000002354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000426 0.000002863 -0.000002566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001016 -0.000002329 0.000004439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001086 0.000002894 -0.000001991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000993 -0.000001110 0.000004906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000851 0.000002260 -0.000001168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000678 0.000001715 0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000046 -0.000002661 -0.000000220</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  5 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 37 37 37 38 38 39 39 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">17 23 20 28 23 27 19 42 25 43 26 44 28 35 31 33 45 41 46 18 31 47 21 48 49 50 24 34 51 52 30 53 54 55 38 40 56 57 39 58 59 60 18 19 61 22 62 20 63 21 64 22 65 66 67 25 68 25 26 69 70 27 29 71 72 30 73 74 75 76 32 77 33 36 78 79 37 80 81 82 83 36 38 84 39 85 86 87 88 89 90 41 91 92 93 94</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="96">1.4351 1.393 1.4311 1.4044 1.4158 1.4258 1.4418 0.9675 1.421 0.9683 1.4334 0.9692 1.4218 1.3876 1.2341 1.4113 0.9768 1.415 0.9675 1.4694 1.354 1.0131 1.5205 1.0236 1.0244 1.0334 1.5171 1.5001 1.0233 1.0374 1.5027 1.0242 1.0392 1.0248 1.5162 1.5078 1.0268 1.0256 1.5091 1.024 1.0242 1.0246 1.5444 1.5382 1.0941 1.5418 1.0933 1.5464 1.0926 1.5465 1.0957 1.5323 1.0895 1.0936 1.0939 1.534 1.1044 1.5514 1.5713 1.0923 1.096 1.5414 1.5259 1.0998 1.0909 1.5335 1.0941 1.0949 1.0933 1.0902 1.5294 1.0913 1.5413 1.5035 1.0976 1.0941 1.5466 1.0974 1.0888 1.0884 1.0885 1.3345 1.4942 1.0832 1.5247 1.0953 1.0953 1.0927 1.0886 1.0907 1.0896 1.5335 1.0913 1.0905 1.0979 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="183">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 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="183">17 20 23 19 25 26 28 33 41 18 18 31 21 21 21 48 48 49 24 24 24 34 34 51 30 30 30 53 53 54 38 38 38 40 40 56 39 39 39 58 58 59 1 1 1 18 18 19 11 11 11 17 17 22 4 4 4 17 17 20 2 2 2 19 19 21 12 12 12 20 20 22 18 18 18 21 21 66 1 1 1 3 3 25 13 13 13 25 25 26 5 5 5 23 23 24 6 6 6 24 24 27 3 3 3 26 26 71 2 2 2 7 7 30 26 26 26 74 74 75 14 14 14 28 28 32 8 8 11 30 30 30 36 36 78 9 9 9 31 31 37 13 13 13 81 81 82 7 7 36 32 32 35 33 33 33 39 39 85 15 15 15 35 35 87 16 16 16 37 37 89 15 15 15 41 41 91 10 10 10 40 40 93</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="183">1 2 3 4 5 6 7 9 10 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 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="183">23 28 27 42 43 44 35 45 46 31 47 47 48 49 50 49 50 50 34 51 52 51 52 52 53 54 55 54 55 55 40 56 57 56 57 57 58 59 60 59 60 60 18 19 61 19 61 61 17 22 62 22 62 62 17 20 63 20 63 63 19 21 64 21 64 64 20 22 65 22 65 65 21 66 67 66 67 67 3 25 68 25 68 68 25 26 69 26 69 69 23 24 70 24 70 70 24 27 29 27 29 29 26 71 72 71 72 72 7 30 73 30 73 73 74 75 76 75 76 76 28 32 77 32 77 77 11 33 33 36 78 79 78 79 79 31 37 80 37 80 80 81 82 83 82 83 83 36 38 38 35 84 84 39 85 86 85 86 86 35 87 88 87 88 88 37 89 90 89 90 90 41 91 92 91 92 92 40 93 94 93 94 94</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="183">114.6424 115.9414 111.8721 110.0305 109.2581 109.2828 117.3558 104.8152 108.2516 120.8237 117.8148 119.0174 111.7047 111.2983 109.4014 107.3571 109.2688 107.6998 115.6965 111.7662 103.676 108.8645 110.2809 106.0439 110.0803 113.7058 112.0543 106.2927 106.4031 107.8909 114.0605 107.785 108.7988 110.103 109.5416 106.2442 111.1029 111.9872 111.6607 107.2822 107.1482 107.4027 108.1263 108.6507 110.187 112.6691 110.0747 107.1225 110.445 113.8172 106.3934 110.7805 107.9535 107.1378 105.5474 106.9634 110.9162 114.378 108.5605 110.3767 111.3576 106.7589 109.73 111.4073 108.0647 109.5117 108.1601 111.6993 105.865 112.7515 108.8311 109.2691 115.6045 110.1581 107.5605 110.5428 105.8575 106.6032 108.1713 108.5999 110.6126 111.1681 109.1719 109.1154 111.6851 108.0631 104.9647 114.1217 108.5363 109.0507 107.8975 109.3131 110.4107 110.5943 108.3343 110.2573 108.2071 104.9411 111.2075 110.1363 110.6458 111.5141 111.1196 110.7762 106.9566 110.2611 109.7461 107.869 112.5214 107.3319 111.3034 109.5584 104.2973 111.8886 110.8439 109.2941 110.6507 108.8423 108.177 108.9884 110.1429 111.1726 106.4821 110.8408 107.5873 110.463 123.4547 119.0757 117.465 108.5871 110.4194 110.0703 110.4037 110.1494 107.2105 108.0758 110.4699 109.4032 112.4225 108.8032 107.6252 108.0278 108.3372 109.3175 110.3684 110.1164 110.6097 124.3713 110.2385 125.2757 121.7055 118.9519 119.3242 111.4873 110.1285 106.9084 111.0753 109.6124 107.4586 111.1096 105.9661 107.8285 110.6536 111.5489 109.5413 111.1083 106.27 106.6008 112.8742 110.6296 109.0758 111.7333 106.7603 107.2375 111.1567 110.5217 109.2725 109.4625 112.1172 106.8107 110.4978 109.9921 107.8724</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="277">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 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="277">23 23 23 17 17 17 28 28 28 20 20 20 27 27 27 23 23 23 42 42 42 43 43 43 44 44 44 35 35 35 28 28 45 45 45 46 46 46 31 31 31 47 47 47 18 18 47 47 48 48 48 49 49 49 50 50 50 34 34 34 51 51 51 52 52 52 24 24 24 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 40 40 40 56 56 56 57 57 57 38 38 38 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 1 1 1 19 19 19 61 61 61 1 1 1 18 18 18 61 61 61 11 11 11 17 17 17 62 62 62 4 4 4 17 17 17 63 63 63 2 2 2 19 19 19 64 64 64 12 12 12 20 20 20 65 65 65 1 1 1 3 3 3 68 68 68 13 13 13 26 26 26 69 69 69 13 13 13 25 25 25 69 69 69 6 6 6 24 24 24 29 29 29 6 6 6 24 24 24 27 27 27 2 2 2 7 7 7 73 73 73 14 14 14 28 28 28 77 77 77 8 8 8 11 11 11 30 30 78 78 79 79 9 9 9 31 31 31 80 80 80 7 7 38 38 7 7 7 36 36 36 33 33 33 85 85 85 86 86 86 15 15 15 91 91 91 92 92 92</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="277">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 9 9 9 10 10 10 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="277">17 17 17 23 23 23 20 20 20 28 28 28 23 23 23 27 27 27 19 19 19 25 25 25 26 26 26 28 28 28 35 35 33 33 33 41 41 41 18 18 18 18 18 18 31 31 31 31 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 34 34 34 34 34 34 34 34 34 30 30 30 30 30 30 30 30 30 38 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 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 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 36 36 36 36 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="277">18 19 61 3 25 68 19 21 64 7 30 73 1 25 68 26 71 72 17 20 63 23 24 70 24 27 29 2 30 73 36 38 31 37 80 40 93 94 17 22 62 17 22 62 8 33 8 33 20 22 65 20 22 65 20 22 65 25 26 69 25 26 69 25 26 69 81 82 83 81 82 83 81 82 83 28 32 77 28 32 77 28 32 77 35 87 88 35 87 88 35 87 88 41 91 92 41 91 92 41 91 92 37 89 90 37 89 90 37 89 90 11 22 62 11 22 62 11 22 62 4 20 63 4 20 63 4 20 63 21 66 67 21 66 67 21 66 67 2 21 64 2 21 64 2 21 64 12 22 65 12 22 65 12 22 65 18 66 67 18 66 67 18 66 67 5 24 70 5 24 70 5 24 70 5 23 70 5 23 70 5 23 70 6 27 29 6 27 29 6 27 29 3 71 72 3 71 72 3 71 72 74 75 76 74 75 76 74 75 76 14 32 77 14 32 77 14 32 77 36 78 79 36 78 79 36 78 79 9 37 80 9 37 80 35 84 35 84 35 84 39 85 86 39 85 86 39 85 86 32 84 32 84 15 87 88 15 87 88 16 89 90 16 89 90 16 89 90 10 93 94 10 93 94 10 93 94</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="277">102.5823 -134.8359 -17.7601 81.0328 -158.2057 -38.4878 103.0807 -135.1129 -16.5209 78.5399 -160.8598 -38.1167 -174.5891 66.2614 -54.1645 -65.8237 57.1052 174.4133 -141.4725 96.3337 -24.0833 158.5099 -81.1685 40.2891 -92.5498 149.879 29.17 79.1409 -40.1708 -160.0924 9.3631 -174.3555 10.8837 -112.4911 129.2057 -77.6114 45.3797 163.3393 143.5395 -91.1196 26.6302 -18.9084 106.4325 -135.8177 8.2561 -172.5319 170.4969 -10.2911 164.4038 39.7527 -79.085 -75.6091 159.7398 40.902 43.2894 -81.3617 159.8005 -87.0823 146.5983 30.3316 38.2625 -88.057 155.6763 152.0555 25.736 -90.5307 -179.8454 -60.2763 60.33 53.3355 172.9046 -66.4891 -62.6172 56.9519 177.5582 169.4413 -67.2979 53.0716 -71.4321 51.8288 172.1982 51.2442 174.505 -65.1255 -172.1334 -51.8874 65.3367 -49.5498 70.6962 -172.0798 65.2544 -174.4996 -57.2755 -179.6412 -57.9174 59.1061 59.0514 -179.2249 -62.2014 -57.4358 64.288 -178.6885 179.675 -57.1831 59.0658 -60.3756 62.7663 179.0152 60.1158 -176.7423 -60.4935 -163.0268 69.9298 -47.0878 76.8805 -50.1628 -167.1804 -42.6141 -169.6574 73.3249 175.3027 -67.403 56.3355 -64.9073 52.3869 176.1255 56.2847 173.579 -62.6825 -74.8857 51.3018 167.1149 50.2767 176.4642 -67.7227 167.7947 -66.0179 49.7952 -175.1015 65.83 -54.5161 68.4185 -50.65 -170.9961 -54.3406 -173.4092 66.2447 162.5855 -73.3928 48.0135 -75.6395 48.3822 169.7885 43.8511 167.8728 -70.7209 71.904 -54.0877 -169.1538 -50.1439 -176.1355 68.7983 -171.3013 62.707 -52.3591 -52.3267 -171.84 67.2177 66.5661 -52.9472 -173.8895 -172.9747 67.512 -53.4303 160.6574 -80.6861 39.1071 -76.4095 42.2471 162.0402 45.4164 164.073 -76.1339 -31.0746 83.1106 -153.1396 -155.9561 -41.7709 81.9789 82.5016 -163.3132 -39.5634 167.9877 44.7629 -73.9239 51.7381 -71.4867 169.8265 -71.5059 165.2692 46.5825 -63.1849 56.7777 176.8009 57.1036 177.0662 -62.9106 -179.9429 -59.9803 60.0428 61.584 -61.8705 177.26 -175.9577 60.5879 -60.2817 -60.7964 175.7492 54.8797 -170.7794 -49.6031 68.5709 -47.9193 73.257 -168.5689 71.2334 -167.5904 -49.4163 -16.5007 105.6829 -135.2052 164.2515 -73.5648 45.547 17.7664 -160.663 -103.4196 78.1511 138.3672 -40.0622 56.1812 179.952 -63.6001 -64.6363 59.1345 175.5825 175.5655 -60.6637 55.7842 2.7407 -178.8356 -172.9846 5.4391 59.5402 -57.8875 179.8922 -124.2195 118.3528 -3.8675 -171.3123 69.4254 -53.1115 65.4546 -53.8077 -176.3446 -53.1424 -172.4047 65.0584 -178.0339 58.0196 -60.9707 62.8134 -61.1331 179.8766 -58.7042 177.3493 58.359</array>
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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="276">0.00095 0.00177 0.00236 0.00243 0.00268 0.00290 0.00309 0.00331 0.00357 0.00392 0.00395 0.00413 0.00457 0.00476 0.00505 0.00520 0.00526 0.00600 0.00610 0.00645 0.00709 0.00855 0.00958 0.01072 0.01128 0.01151 0.01330 0.01580 0.01634 0.01691 0.01852 0.02093 0.02236 0.02527 0.02924 0.03163 0.03207 0.03299 0.03561 0.03605 0.03628 0.03714 0.03748 0.03769 0.03847 0.03900 0.03917 0.04029 0.04097 0.04117 0.04283 0.04310 0.04330 0.04371 0.04448 0.04488 0.04516 0.04535 0.04573 0.04600 0.04619 0.04638 0.04673 0.04736 0.04776 0.04820 0.04833 0.04847 0.04892 0.04907 0.04919 0.04929 0.05003 0.05048 0.05090 0.05142 0.05211 0.05232 0.05300 0.05444 0.05501 0.05614 0.05814 0.05998 0.06103 0.06158 0.06305 0.06435 0.06453 0.06576 0.06648 0.06807 0.06882 0.07114 0.07140 0.07195 0.07248 0.07418 0.07430 0.07534 0.07583 0.07734 0.07778 0.07832 0.08234 0.08307 0.08403 0.08598 0.08745 0.09172 0.09576 0.09734 0.10314 0.10394 0.10549 0.10772 0.10906 0.11295 0.11573 0.11605 0.11680 0.12109 0.12243 0.12372 0.12638 0.12663 0.12690 0.12757 0.12886 0.13110 0.13177 0.13352 0.14115 0.14158 0.14290 0.14387 0.14527 0.14879 0.14903 0.15256 0.15419 0.15734 0.15982 0.16067 0.16159 0.16221 0.16405 0.16452 0.16718 0.16913 0.17307 0.17608 0.17726 0.17941 0.18355 0.18450 0.18704 0.19306 0.19692 0.19976 0.20124 0.20587 0.20707 0.20816 0.21167 0.21306 0.21547 0.22157 0.22259 0.22509 0.22708 0.22918 0.23171 0.23354 0.23584 0.23969 0.24123 0.24166 0.24601 0.24767 0.25467 0.26170 0.26331 0.26659 0.26861 0.27239 0.27296 0.27699 0.27869 0.28000 0.28527 0.29040 0.29338 0.29516 0.29728 0.30120 0.30438 0.30583 0.30846 0.31082 0.31481 0.31599 0.31859 0.31955 0.32448 0.32506 0.32651 0.32722 0.33060 0.33278 0.33369 0.33499 0.33651 0.33692 0.33807 0.33840 0.33888 0.33936 0.34006 0.34237 0.34291 0.34379 0.34412 0.34487 0.34605 0.34660 0.34752 0.34779 0.35001 0.35100 0.35229 0.35407 0.35451 0.35462 0.35567 0.35601 0.35684 0.35706 0.35943 0.36046 0.36411 0.36896 0.37067 0.37840 0.38167 0.38470 0.38799 0.39300 0.39921 0.40198 0.40636 0.41811 0.42384 0.42876 0.43099 0.43240 0.43321 0.43376 0.43399 0.43699 0.43861 0.43991 0.45554 0.45787 0.47135 0.48958 0.51731 0.52027 0.52182 0.52449 0.55350 0.58325 0.60671 0.76205 0.79220 2.06390</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 76.29 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00004385 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000002 0.000000 0.000226 0.000044</array>
                        <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 NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.723813e-10</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">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">94</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">0.0771564 0.0556160 0.0354993</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">-2064.62558939</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=11111111111111111111111111111111111111111111</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   285 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  0 Test12= 1.15D-13 1.00D-09 XBig12= 2.03D+02 4.23D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  1 Test12= 1.15D-13 1.00D-09 XBig12= 2.16D+01 8.39D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  2 Test12= 1.15D-13 1.00D-09 XBig12= 1.64D-01 3.68D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  3 Test12= 1.15D-13 1.00D-09 XBig12= 3.98D-04 1.19D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  4 Test12= 1.15D-13 1.00D-09 XBig12= 5.95D-07 4.46D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">137 vectors produced by pass  5 Test12= 1.15D-13 1.00D-09 XBig12= 5.33D-10 1.24D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  6 Test12= 1.15D-13 1.00D-09 XBig12= 4.43D-13 3.46D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  7 Test12= 1.15D-13 1.00D-09 XBig12= 4.77D-16 1.40D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1552 with   285 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      412.78 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">PT184457.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-09-24T16:18:42.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="155">-19.19411 -19.18951 -19.16971 -19.15988 -19.15433 -14.48749 -14.48292 -14.47951 -14.47839 -14.47794 -14.39111 -10.34337 -10.32667 -10.31742 -10.29402 -10.29201 -10.29065 -10.28947 -10.28881 -10.28499 -10.28478 -10.28316 -10.28194 -10.28163 -10.27092 -10.26971 -10.26696 -10.26346 -10.26234 -10.26178 -10.26080 -10.23204 -10.22589 -10.22242 -10.22209 -10.19848 -1.13357 -1.11821 -1.08321 -1.07711 -1.07492 -1.07215 -1.07092 -1.05133 -1.04519 -1.03241 -1.03110 -1.02737 -1.02586 -1.02532 -1.02487 -0.95690 -0.86430 -0.84933 -0.83533 -0.83359 -0.81700 -0.80906 -0.79100 -0.77837 -0.77670 -0.74869 -0.74351 -0.73000 -0.71982 -0.70824 -0.70493 -0.68493 -0.68073 -0.67501 -0.66811 -0.66336 -0.65147 -0.63190 -0.62395 -0.62077 -0.61917 -0.61479 -0.60800 -0.60617 -0.60101 -0.59714 -0.59546 -0.59080 -0.58379 -0.57093 -0.56874 -0.56446 -0.55902 -0.55526 -0.55352 -0.54384 -0.54018 -0.53583 -0.53303 -0.53006 -0.52899 -0.52316 -0.52048 -0.52020 -0.50948 -0.50453 -0.50064 -0.49356 -0.48851 -0.48432 -0.48330 -0.47693 -0.47527 -0.47134 -0.47025 -0.46718 -0.45824 -0.45241 -0.44868 -0.44766 -0.44407 -0.44109 -0.44071 -0.43722 -0.43534 -0.43378 -0.43171 -0.42771 -0.41851 -0.41736 -0.41474 -0.41018 -0.40458 -0.40291 -0.40004 -0.39721 -0.39687 -0.39253 -0.39039 -0.38586 -0.38094 -0.37862 -0.37010 -0.36342 -0.36073 -0.35849 -0.35529 -0.35358 -0.34854 -0.33672 -0.32171 -0.31707 -0.30621 -0.29918 -0.29631 -0.29204 -0.29029 -0.28270 -0.26676</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="720">-0.02280 -0.01095 0.00156 0.00734 0.01607 0.01861 0.02171 0.03109 0.04034 0.04787 0.05273 0.05673 0.05947 0.06427 0.06772 0.07002 0.07459 0.07547 0.07720 0.08229 0.08418 0.08745 0.09170 0.09218 0.09450 0.09578 0.09800 0.10335 0.10460 0.10934 0.11147 0.11427 0.11551 0.11632 0.11861 0.12240 0.12519 0.12656 0.13298 0.13312 0.13497 0.13582 0.13905 0.14235 0.14414 0.14678 0.14764 0.14874 0.15035 0.15240 0.15285 0.15558 0.15829 0.15967 0.15986 0.16132 0.16706 0.16739 0.17034 0.17057 0.17209 0.17554 0.17818 0.18009 0.18316 0.18489 0.18634 0.18899 0.19185 0.19261 0.19500 0.19732 0.20359 0.20439 0.20524 0.20991 0.21292 0.21366 0.21947 0.22209 0.22880 0.23258 0.23715 0.23934 0.24509 0.25133 0.25363 0.26177 0.26261 0.26759 0.27354 0.27934 0.30241 0.31286 0.32092 0.33431 0.39290 0.40466 0.44104 0.44287 0.45454 0.45612 0.46152 0.46458 0.46692 0.47309 0.47786 0.47923 0.48366 0.48637 0.49342 0.49722 0.49931 0.50094 0.50225 0.50579 0.51115 0.51306 0.51491 0.51884 0.52231 0.52560 0.53811 0.53982 0.54209 0.54213 0.54644 0.54960 0.55279 0.55741 0.55865 0.56620 0.56859 0.57390 0.57688 0.58067 0.58552 0.59089 0.59140 0.59253 0.60061 0.60509 0.61030 0.61351 0.61721 0.62104 0.62686 0.63252 0.64038 0.64442 0.64610 0.64975 0.65625 0.65796 0.66183 0.66612 0.67050 0.67192 0.67590 0.67863 0.68207 0.69170 0.69414 0.70690 0.70968 0.71326 0.71967 0.73324 0.73522 0.73949 0.74250 0.74628 0.74744 0.75219 0.75298 0.75723 0.75744 0.76253 0.76365 0.76757 0.76876 0.77502 0.77732 0.77855 0.78412 0.78559 0.78952 0.79469 0.79487 0.79999 0.80372 0.80595 0.80829 0.80972 0.81237 0.81657 0.81827 0.82406 0.82927 0.83375 0.83715 0.83998 0.84561 0.84795 0.84861 0.85075 0.85493 0.85816 0.85998 0.86471 0.86561 0.86885 0.87319 0.87753 0.87895 0.88306 0.88435 0.88815 0.89351 0.89481 0.89861 0.90073 0.90414 0.90634 0.90969 0.91575 0.92114 0.92569 0.92828 0.93039 0.93228 0.93930 0.94807 0.94981 0.95661 0.96072 0.96153 0.96917 0.97446 0.98217 0.98646 0.98859 0.99490 1.00138 1.00452 1.01088 1.01432 1.02027 1.02837 1.03379 1.03577 1.04201 1.04613 1.05171 1.05784 1.06394 1.06812 1.07374 1.08079 1.09008 1.09582 1.10247 1.10608 1.11562 1.12964 1.13707 1.13797 1.14737 1.15929 1.16806 1.17379 1.17712 1.18241 1.18885 1.19135 1.19759 1.19943 1.20960 1.21477 1.22084 1.23349 1.24345 1.24697 1.25350 1.26427 1.27717 1.28771 1.29305 1.29702 1.31137 1.31745 1.32234 1.32894 1.33785 1.34412 1.36297 1.36557 1.37009 1.37589 1.39528 1.40581 1.40730 1.41796 1.41965 1.42384 1.43244 1.44532 1.45180 1.45984 1.46882 1.47270 1.48045 1.48060 1.48581 1.50277 1.50590 1.50996 1.51656 1.52033 1.52831 1.53088 1.54269 1.54946 1.55604 1.56537 1.56781 1.57502 1.58155 1.58662 1.58795 1.59410 1.60181 1.60476 1.60523 1.61247 1.62801 1.63211 1.63603 1.64014 1.64702 1.64824 1.65283 1.65741 1.66370 1.66941 1.68068 1.68098 1.68915 1.69750 1.70855 1.72046 1.72525 1.72818 1.73120 1.74203 1.74389 1.74959 1.75382 1.75699 1.76244 1.76912 1.77156 1.77668 1.78149 1.78394 1.78796 1.79383 1.79856 1.79881 1.80620 1.80794 1.81239 1.81873 1.82490 1.82824 1.83222 1.83827 1.84078 1.84757 1.84942 1.85077 1.85650 1.85938 1.86531 1.87653 1.87901 1.88210 1.88477 1.89247 1.89699 1.90138 1.91156 1.91476 1.92541 1.92872 1.93897 1.94325 1.94824 1.94861 1.95763 1.96006 1.96637 1.97046 1.97427 1.97663 1.97986 1.98397 1.98535 1.98787 1.99051 1.99785 1.99957 2.00530 2.00768 2.01138 2.01654 2.01916 2.02065 2.02266 2.02484 2.03028 2.03700 2.04123 2.04335 2.04435 2.04972 2.05516 2.05722 2.05950 2.06927 2.07109 2.07494 2.07673 2.08462 2.08491 2.09705 2.10156 2.10757 2.11147 2.11412 2.11933 2.12392 2.12755 2.13874 2.14382 2.14821 2.15217 2.16100 2.16271 2.16495 2.16769 2.17250 2.17628 2.17959 2.18067 2.18565 2.18697 2.19432 2.19841 2.20357 2.20654 2.21030 2.21462 2.22209 2.22812 2.23543 2.23674 2.24199 2.25143 2.25514 2.25888 2.26498 2.26650 2.27251 2.27388 2.29246 2.29272 2.29459 2.29605 2.29964 2.30598 2.31162 2.32080 2.32502 2.32795 2.33451 2.33975 2.35332 2.35994 2.36481 2.36749 2.37279 2.37452 2.37739 2.38529 2.39167 2.39651 2.39972 2.40633 2.41102 2.41170 2.42270 2.43220 2.43405 2.44147 2.44874 2.44980 2.45721 2.45963 2.46721 2.47587 2.48578 2.49183 2.49480 2.50146 2.50467 2.51888 2.52139 2.53312 2.54401 2.54674 2.54845 2.55129 2.56174 2.56623 2.56956 2.57138 2.57673 2.58261 2.58585 2.59810 2.60065 2.60280 2.61545 2.61911 2.61977 2.62507 2.62953 2.63523 2.64008 2.64403 2.64738 2.65216 2.65679 2.66746 2.67132 2.67273 2.67398 2.67995 2.68344 2.68896 2.69089 2.69814 2.69966 2.70319 2.70721 2.70882 2.71651 2.71817 2.72242 2.72880 2.72928 2.73083 2.73839 2.74491 2.75172 2.75905 2.76006 2.76324 2.76911 2.77608 2.77954 2.79117 2.79241 2.80020 2.80944 2.81028 2.81668 2.81994 2.82553 2.82826 2.83008 2.83155 2.84260 2.84535 2.84733 2.85378 2.86246 2.86425 2.86575 2.86957 2.87412 2.88089 2.88708 2.88916 2.89366 2.89762 2.90116 2.90454 2.90807 2.91120 2.91222 2.92192 2.92697 2.93182 2.94363 2.95211 2.95348 2.95755 2.96800 2.97486 2.97814 2.97897 2.98801 2.99355 2.99989 3.01397 3.04562 3.05993 3.08046 3.08798 3.10544 3.11075 3.11745 3.12594 3.16186 3.16286 3.17158 3.17926 3.18105 3.20402 3.20813 3.21402 3.24478 3.24854 3.25339 3.25603 3.26761 3.27493 3.27679 3.29242 3.29377 3.29997 3.33033 3.33794 3.34042 3.35556 3.36228 3.37180 3.37242 3.37547 3.37880 3.38380 3.38935 3.39395 3.40129 3.40496 3.41031 3.42524 3.42918 3.43206 3.43599 3.43827 3.44769 3.45209 3.45447 3.46299 3.46472 3.46948 3.47794 3.48313 3.49249 3.49795 3.51002 3.51914 3.52459 3.52837 3.53926 3.54359 3.87995 3.93644 3.94488 3.95741 4.01906 4.02356 4.06704 4.09402 4.10925 4.11945 4.16684 4.20388 4.21298 4.25153 4.28787 4.30565 4.33161 4.35151 4.36905 4.38320 4.38963 4.41092 4.44067 4.45217 4.46700 4.51817 4.56698 4.56762 4.59871 4.60460 4.62179 4.63311 4.65136 4.67919 4.71084 4.73463 4.73811 4.81830 4.84275 4.91579 4.96726</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="94">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="94">O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="94">-0.529434 -0.502607 -0.501832 -0.573919 -0.560462 -0.569796 -0.532447 -0.560359 -0.570988 -0.550293 -0.557463 -0.535647 -0.496136 -0.547249 -0.502946 -0.524083 0.136741 0.050483 0.127790 0.151198 -0.025526 -0.207980 0.418407 -0.023338 0.141189 0.238455 0.038760 0.387798 -0.345283 -0.060583 0.587732 -0.214403 0.099074 -0.210192 0.347270 -0.136017 -0.203621 -0.133296 -0.113429 -0.096858 0.034475 0.373216 0.367280 0.356028 0.332084 0.341727 0.311143 0.378332 0.382673 0.371226 0.364747 0.371491 0.381143 0.386781 0.377379 0.374704 0.375939 0.386142 0.380980 0.381864 0.155787 0.158138 0.159304 0.160536 0.197095 0.157357 0.170118 0.117581 0.181153 0.161588 0.127161 0.150360 0.164076 0.134841 0.140639 0.147850 0.207889 0.166358 0.169706 0.141243 0.189882 0.193463 0.187606 0.146976 0.144799 0.153858 0.205866 0.205129 0.188981 0.191480 0.186771 0.190007 0.134175 0.144165</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.529434 -0.502607 -0.501832 -0.200702 -0.193182 -0.213768 -0.532447 -0.560359 -0.238905 -0.208566 -0.246320 0.596584 0.240102 0.598054 0.247696 0.624903 0.292527 0.208620 0.287094 0.311735 0.171569 0.119495 0.535988 0.157815 0.302777 0.238455 0.316281 0.551874 0.078047 0.147306 0.587732 0.121661 0.240317 0.360759 0.347270 0.010959 0.095036 0.277699 0.267031 0.279920 0.312815</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">435.337 11.974 410.231 15.412 13.156 392.771</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">450.984 -1.978 434.039 22.486 1.350 450.962</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-3.1392 0.0001 0.0005 0.0011 6.6997 11.9719 18.8258 22.8112 30.8402</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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