Gaussian 16 GINC-GECKO GMALLOCI NEW-compoundopt 6-31G** ES64L-G16RevA.03 10-Apr-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 73 73 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 502.35439999999966 1 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;8;9;10;11;12;13;14;2;3;4;5;6;7;1;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73/rA:73nS0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5452,2.6102,-.291;-5.0495,-2.3429,.6891;-2.2355,-4.338,-.4685;-3.5019,-.4266,2.8643;.7095,3.5416,-1.8478;-4.3777,1.5365,2.0835;4.9372,-.889,1.5001;-3.0094,-1.2131,.3365;-.0562,4.574,.4563;2.5666,2.5206,-.9275;4.0377,-.194,-.524;4.0917,-3.4077,1.2052;3.9598,-5.5637,2.0536;2.9851,-5.1855,.0284;-2.3219,-1.3823,-.9601;-3.4332,-2.4286,-1.2888;-2.1729,.059,-1.4918;-4.033,-2.0751,.0891;-2.6382,.8948,-.312;-3.1206,.1076,.6592;-3.1371,-3.8942,-1.4836;-1.4751,2.856,1.171;-2.9234,.3294,-2.7855;.808,3.3913,.5153;-.094,2.2365,.9615;-1.1598,4.3303,1.3895;-2.5121,-4.1566,-2.8499;-3.7404,.5082,1.918;1.3454,3.1668,-.8612;3.3712,2.0553,.2012;4.455,1.1842,-.4292;3.2167,2.223,-2.1953;4.631,1.8061,-1.8134;.6486,5.8149,.7476;4.3197,-1.1259,.4651;3.7633,-2.4876,.1199;3.6906,-4.6356,1.0754;-2.2203,-5.2977,-.4513;-.3974,4.71,-.4846;3.5202,-.5242,-1.326;4.5997,-3.1934,2.0514;4.902,-5.9046,2.1808;3.2153,-5.9046,2.6449;2.001,-5.3872,.1332;3.4518,-5.3872,-.8443;-1.3214,-1.7245,-1.2246;-3.9464,-2.3868,-2.2495;-1.1582,.3081,-1.8024;-4.0593,-4.4633,-1.3664;-1.8778,2.4645,2.1052;-3.1946,-.6172,-3.2529;-3.8268,.8997,-2.5691;-2.2871,.8997,-3.4623;1.6505,3.5261,1.1936;.2638,1.8934,1.9323;-.17,1.5359,.13;-.7706,4.4584,2.3995;-2.0108,4.9231,1.0541;-2.4368,-5.2314,-3.0146;-3.1358,-3.7129,-3.626;-1.5171,-3.7129,-2.8855;3.8459,2.9329,.6401;2.7299,1.4199,.812;5.3705,1.1049,.1571;2.7055,1.3604,-2.6228;3.2707,3.1569,-2.7547;5.231,2.7096,-1.7049;4.9477,1.0207,-2.4997;.7229,5.9457,1.8272;1.649,5.7743,.3168;.1013,6.6533,.3168;4.2955,-2.8471,-.7608;2.6766,-2.4049,.104; g16 Output=mol.log NProcShared=12 Mem=16Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. 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 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 30 30 30 31 31 32 32 32 33 33 34 34 34 35 36 36 19 22 18 21 38 28 29 28 35 15 18 20 24 26 34 39 29 30 32 31 35 40 36 37 41 37 42 43 37 44 45 16 17 46 18 21 47 19 23 48 20 28 27 49 25 26 50 51 52 53 25 29 54 55 56 57 58 59 60 61 31 62 63 33 64 33 65 66 67 68 69 70 71 36 72 73 1.718 1.8284 1.2104 1.4284 0.96 1.3514 1.2322 1.221 1.2283 1.4773 1.3609 1.3641 1.466 1.4657 1.4565 1.01 1.3832 1.4621 1.4555 1.4431 1.3879 1.01 1.4602 1.2983 1.01 1.375 1.01 1.01 1.3771 1.01 1.01 1.5613 1.5435 1.09 1.5438 1.5078 1.09 1.5189 1.5199 1.09 1.34 1.4592 1.5252 1.09 1.5281 1.5234 1.09 1.09 1.09 1.09 1.5318 1.4946 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5267 1.09 1.09 1.5277 1.09 1.5231 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.511 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 19 21 15 15 18 24 24 24 26 26 34 29 29 30 31 31 35 36 36 37 37 37 42 37 37 44 8 8 8 16 16 17 15 15 15 18 18 21 15 15 15 19 19 23 2 2 8 1 1 17 8 8 19 3 3 3 16 16 27 1 1 1 25 25 26 17 17 17 51 51 52 9 9 9 25 25 29 22 22 22 24 24 55 9 9 9 22 22 57 21 21 21 59 59 60 4 4 6 5 5 10 10 10 10 31 31 62 11 11 11 30 30 33 10 10 10 33 33 65 31 31 31 32 32 67 9 9 9 69 69 70 7 7 11 12 12 12 35 35 72 12 12 13 1 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 30 30 30 31 31 31 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 36 36 36 37 37 37 22 38 18 20 20 26 34 39 34 39 39 30 32 32 35 40 40 37 41 41 42 43 43 44 45 45 16 17 46 17 46 46 18 21 47 21 47 47 19 23 48 23 48 48 8 16 16 17 20 20 19 28 28 16 27 49 27 49 49 25 26 50 26 50 50 51 52 53 52 53 53 25 29 54 29 54 54 24 55 56 55 56 56 22 57 58 57 58 58 59 60 61 60 61 61 6 20 20 10 24 24 31 62 63 62 63 63 30 33 64 33 64 64 33 65 66 65 66 66 32 67 68 67 68 68 69 70 71 70 71 71 11 36 36 35 72 73 72 73 73 13 14 14 100.1185 109.4714 96.7727 110.8826 126.5093 106.5056 113.2054 110.196 112.2517 111.1719 103.5949 126.6911 122.1136 111.195 122.3896 120.8363 116.7741 116.8826 127.0201 116.0973 120.0 119.9999 120.0002 120.0002 120.0003 119.9994 86.0027 103.9055 132.5416 128.4598 113.0717 96.9451 86.2839 122.6007 119.6679 114.4668 126.5095 90.9096 102.5152 114.3109 113.6698 114.3304 112.3805 100.1622 132.9774 135.8956 90.8633 122.8429 126.6683 110.4868 111.5903 120.2989 128.0883 109.52 108.9361 107.1807 111.3105 109.1155 110.6829 111.3978 111.4647 114.8848 102.9995 107.8031 107.528 109.471 109.471 109.4713 109.4714 109.471 109.4715 105.8315 107.2217 112.3914 111.5162 111.5387 108.2862 105.4572 107.588 107.5882 107.6629 107.6632 120.0001 103.0285 107.5519 107.5515 108.6975 108.6977 119.9997 109.4712 109.4716 109.4712 109.4711 109.4713 109.471 125.433 109.8291 124.7379 124.0115 120.4089 115.5786 104.6831 107.1143 107.1144 108.4475 108.4474 120.0 111.5158 111.2584 102.0469 102.9234 114.5604 114.8481 104.6138 107.0956 107.0954 108.4939 108.494 119.9998 103.3936 108.0982 108.0985 108.0094 108.0095 119.9999 109.4711 109.4714 109.4712 109.471 109.4712 109.4714 124.9711 123.4678 111.5603 108.3754 106.4333 106.4333 107.5818 107.5819 120.0002 120.4493 127.733 111.8177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 22 22 19 19 19 38 38 38 18 18 18 20 20 20 15 15 20 20 15 15 18 18 26 26 26 34 34 34 39 39 39 24 24 24 34 34 34 39 39 39 24 24 24 26 26 26 39 39 39 30 30 32 32 29 29 29 32 32 32 29 29 29 30 30 30 35 35 35 40 40 40 31 31 40 40 37 37 37 41 41 41 36 36 41 41 42 42 43 43 44 44 45 45 8 8 8 17 17 17 46 46 46 8 8 8 16 16 16 46 46 46 15 15 21 21 47 47 15 15 15 18 18 18 47 47 47 15 15 23 23 48 48 15 15 15 19 19 19 48 48 48 1 1 17 17 8 8 19 19 3 3 3 16 16 16 49 49 49 1 1 1 26 26 26 50 50 50 1 1 1 25 25 25 50 50 50 9 9 9 29 29 29 54 54 54 9 9 25 25 54 54 10 10 10 62 62 62 63 63 63 11 11 11 30 30 30 64 64 64 10 10 10 65 65 65 66 66 66 7 7 7 11 11 11 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 19 19 22 22 22 21 21 21 15 15 15 15 15 15 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 34 34 34 34 34 34 34 34 34 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 31 31 31 31 31 31 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 28 28 28 28 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 17 20 25 26 50 16 27 49 16 17 46 16 17 46 2 16 2 16 19 28 19 28 25 29 54 25 29 54 25 29 54 22 57 58 22 57 58 22 57 58 69 70 71 69 70 71 69 70 71 5 24 5 24 31 62 63 31 62 63 33 65 66 33 65 66 30 33 64 30 33 64 7 36 7 36 35 72 73 35 72 73 13 14 13 14 12 14 12 14 12 13 12 13 18 21 47 18 21 47 18 21 47 19 23 48 19 23 48 19 23 48 2 8 2 8 2 8 3 27 49 3 27 49 3 27 49 1 20 1 20 1 20 51 52 53 51 52 53 51 52 53 8 28 8 28 4 6 4 6 59 60 61 59 60 61 59 60 61 24 55 56 24 55 56 24 55 56 9 57 58 9 57 58 9 57 58 22 55 56 22 55 56 22 55 56 5 10 5 10 5 10 11 33 64 11 33 64 11 33 64 32 67 68 32 67 68 32 67 68 31 67 68 31 67 68 31 67 68 12 72 73 12 72 73 -120.5584 60.0029 62.6131 177.0491 -60.3267 165.7118 -72.3319 47.4644 -2.1995 126.4831 -120.1722 -135.5583 -6.8758 106.469 -172.4235 2.2193 -50.113 124.5299 3.0536 -178.5349 -113.0147 65.3968 25.6199 144.7644 -96.3551 149.4513 -91.4042 27.4762 -95.0685 24.0761 142.9565 -39.8605 74.8666 -154.5876 -164.2814 -49.5543 80.9915 80.1992 -165.0738 -34.528 -82.4031 37.5966 157.5969 38.2204 158.2201 -81.7796 158.2482 -81.7521 38.2482 179.8084 -0.5411 0.0065 179.6571 169.0808 -75.8979 54.0595 -11.0992 103.9221 -126.1205 167.9447 -77.0214 52.9108 -11.8849 103.149 -126.9188 -92.6717 153.0402 30.0786 87.3283 -26.9599 -149.9214 -0.004 179.6726 179.996 -0.3274 -179.8437 -64.3871 64.6995 0.156 115.6126 -115.3007 -179.9969 0.003 0.0033 -179.9968 -71.6537 108.3464 108.3468 -71.6531 -104.6741 75.3259 75.3257 -104.6744 1.9293 -114.8864 132.4077 -102.6754 140.5089 27.803 136.9152 20.0995 -92.6064 7.554 -116.7348 129.0976 103.5775 -20.7114 -134.8789 -129.4872 106.2239 -7.9436 172.278 -2.0896 -63.4148 122.2176 47.5945 -126.7731 44.0497 -76.4721 161.0861 -57.8668 -178.3886 59.1696 170.76 50.2383 -72.2036 174.1098 -6.3708 -61.6142 117.9052 51.6887 -128.7919 -16.3386 103.6614 -136.3383 -134.0631 -14.0631 105.9372 105.5673 -134.4327 -14.4324 -178.1319 3.6107 2.3715 -175.8859 31.8923 -148.1198 -149.9845 30.0034 66.8358 -173.1642 -53.1643 -172.2994 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 73 1.00e+00 60 T Berny optimization. local minimum Step number 70 out of a maximum of 438 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00118 0.00173 0.00322 0.00347 0.00372 0.00409 0.00447 0.00491 0.00608 0.00687 0.00770 0.00807 0.00866 0.00946 0.01050 0.01154 0.01216 0.01322 0.01463 0.01586 0.01637 0.01669 0.01853 0.01969 0.02089 0.02204 0.02340 0.02483 0.02543 0.02680 0.02873 0.02906 0.03124 0.03178 0.03305 0.03799 0.03995 0.04061 0.04128 0.04233 0.04440 0.04451 0.04578 0.04722 0.04784 0.04879 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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 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 3.34630 3.50626 2.29322 2.73252 1.82943 2.38051 2.34551 2.37747 2.33027 2.80107 2.63607 2.70341 2.86395 2.85441 2.82590 1.96805 2.52887 2.78717 2.79743 2.75959 2.55620 1.91087 2.74962 2.51821 1.92129 2.53851 1.90468 1.90493 2.52540 1.90615 1.93082 2.95080 2.93518 2.06600 2.92174 2.88359 2.06601 2.92138 2.90654 2.06879 2.56125 2.88081 2.88274 2.07670 2.90809 2.88197 2.05659 2.06856 2.06824 2.06790 2.93285 2.91187 2.06062 2.06516 2.05903 2.06407 2.06096 2.06971 2.06726 2.06749 2.90785 2.07138 2.05852 2.91409 2.05846 2.91232 2.06799 2.06522 2.06572 2.06199 2.05903 2.05837 2.05873 2.89020 2.06764 2.08446 1.87641 1.88488 1.64084 1.94140 2.27417 1.87243 2.00392 1.77944 1.99765 1.92435 1.87336 2.23024 2.10368 1.94894 2.15390 2.06759 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1.10848 1.06728 -3.10572 -1.01278 -3.07024 0.02930 0.10375 -3.07990 0.50666 -2.63502 -2.58922 0.55228 1.04647 3.12522 -1.05502 -3.13784 -1.05909 1.04385 -1.04708 1.03166 3.13461 1.54878 -2.67805 -0.60414 -0.48887 1.56749 -2.64178 -2.60836 -0.55200 1.52191 -1.49312 2.78116 0.60099 0.64149 -1.36742 2.73560 2.72620 0.71729 -1.46288 0.15199 -1.89234 2.30408 -1.86686 2.37201 0.28524 2.19494 0.15061 -1.93616 -0.20124 2.96097 1.81401 -1.30697 -2.24139 0.92082 -1.44213 0.64871 2.75870 2.78866 -1.40368 0.70631 0.66454 2.75538 -1.41781 1.45819 -2.76654 -0.67922 -0.62977 1.42870 -2.76717 -2.72164 -0.66318 1.42414 0.36226 -1.67827 2.49782 -1.69797 2.54468 0.43759 2.44859 0.40806 -1.69903 -0.22145 -2.33326 1.87500 2.93123 0.81942 -1.25550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000054 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.407976e-11 Optimization completed. -- Stationary point found. 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 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 30 30 30 31 31 32 32 32 33 33 34 34 34 35 36 36 19 22 18 21 38 28 29 28 35 15 18 20 24 26 34 39 29 30 32 31 35 40 36 37 41 37 42 43 37 44 45 16 17 46 18 21 47 19 23 48 20 28 27 49 25 26 50 51 52 53 25 29 54 55 56 57 58 59 60 61 31 62 63 33 64 33 65 66 67 68 69 70 71 36 72 73 1.7708 1.8554 1.2135 1.446 0.9681 1.2597 1.2412 1.2581 1.2331 1.4823 1.3949 1.4306 1.5155 1.5105 1.4954 1.0414 1.3382 1.4749 1.4803 1.4603 1.3527 1.0112 1.455 1.3326 1.0167 1.3433 1.0079 1.008 1.3364 1.0087 1.0217 1.5615 1.5532 1.0933 1.5461 1.5259 1.0933 1.5459 1.5381 1.0948 1.3554 1.5245 1.5255 1.0989 1.5389 1.5251 1.0883 1.0946 1.0945 1.0943 1.552 1.5409 1.0904 1.0928 1.0896 1.0923 1.0906 1.0952 1.0939 1.0941 1.5388 1.0961 1.0893 1.5421 1.0893 1.5411 1.0943 1.0929 1.0931 1.0912 1.0896 1.0892 1.0894 1.5294 1.0941 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 21 15 15 18 24 24 24 26 26 34 29 29 30 31 31 35 36 36 37 37 37 42 37 37 44 8 8 8 16 16 17 15 15 15 18 18 21 15 15 15 19 19 23 2 2 8 1 1 17 8 8 19 3 3 3 16 16 27 1 1 1 25 25 26 17 17 17 51 51 52 9 9 9 25 25 29 22 22 22 24 24 55 9 9 9 22 22 57 21 21 21 59 59 60 4 4 6 5 5 10 10 10 10 31 31 62 11 11 11 30 30 33 10 10 10 33 33 65 31 31 31 32 32 67 9 9 9 69 69 70 7 7 11 12 12 12 35 35 72 12 12 13 1 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 30 30 30 31 31 31 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 36 36 36 37 37 37 22 38 18 20 20 26 34 39 34 39 39 30 32 32 35 40 40 37 41 41 42 43 43 44 45 45 16 17 46 17 46 46 18 21 47 21 47 47 19 23 48 23 48 48 8 16 16 17 20 20 19 28 28 16 27 49 27 49 49 25 26 50 26 50 50 51 52 53 52 53 53 25 29 54 29 54 54 24 55 56 55 56 56 22 57 58 57 58 58 59 60 61 60 61 61 6 20 20 10 24 24 31 62 63 62 63 63 30 33 64 33 64 64 33 65 66 65 66 66 32 67 68 67 68 68 69 70 71 70 71 71 11 36 36 35 72 73 72 73 73 13 14 14 107.5106 107.9955 94.013 111.2341 130.3004 107.2826 114.8161 101.9543 114.457 110.2572 107.3358 127.7835 120.532 111.6659 123.4095 118.4641 118.0787 125.7245 113.5286 120.2734 120.6764 120.6609 117.3261 119.2491 122.6286 116.7271 88.2028 104.0657 111.8353 124.8392 113.3732 111.0331 85.2915 118.3207 114.4434 116.727 111.14 109.2211 100.871 116.2562 109.1499 112.1468 110.0609 108.1433 132.3847 135.5575 92.0438 115.9479 131.3932 112.6358 107.8237 118.8338 133.3025 107.1405 110.8381 108.7668 112.9744 107.5509 109.4286 115.3703 107.3269 107.2754 103.2294 110.4128 113.3302 110.5846 111.6689 110.6495 108.4826 107.644 107.6681 105.2554 105.6122 108.1173 114.7868 111.62 110.8983 106.4847 108.4951 112.2759 109.5357 112.3514 107.6307 104.3567 107.3633 109.0679 110.4532 115.968 109.2153 110.6542 110.3693 111.0196 107.6914 108.3954 108.6119 128.0925 115.2192 116.6882 123.4419 118.7578 117.7889 102.5341 110.379 112.3199 110.3869 112.1555 108.9572 111.6987 111.9348 106.7358 102.1497 111.4697 112.9599 103.7843 109.0685 110.4311 113.0705 112.7976 107.6299 104.9136 108.7418 112.3066 110.2477 112.4696 108.1026 109.0477 108.4931 108.4698 110.589 110.3453 109.8422 124.1962 121.1162 114.6843 106.7915 111.3777 111.0026 109.9984 109.2333 108.4166 119.3488 121.0529 119.5823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 19 19 19 38 38 38 18 18 18 20 20 20 15 15 20 20 15 15 18 18 26 26 26 34 34 34 39 39 39 24 24 24 34 34 34 39 39 39 24 24 24 26 26 26 39 39 39 30 30 32 32 29 29 29 32 32 32 29 29 29 30 30 30 35 35 35 40 40 40 31 31 40 40 37 37 37 41 41 41 36 36 41 41 42 42 43 43 44 44 45 45 8 8 8 17 17 17 46 46 46 8 8 8 16 16 16 46 46 46 15 15 21 21 47 47 15 15 15 18 18 18 47 47 47 15 15 23 23 48 48 15 15 15 19 19 19 48 48 48 1 1 17 17 8 8 19 19 3 3 3 16 16 16 49 49 49 1 1 1 26 26 26 50 50 50 1 1 1 25 25 25 50 50 50 9 9 9 29 29 29 54 54 54 9 9 25 25 54 54 10 10 10 62 62 62 63 63 63 11 11 11 30 30 30 64 64 64 10 10 10 65 65 65 66 66 66 7 7 7 11 11 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 19 19 22 22 22 21 21 21 15 15 15 15 15 15 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 34 34 34 34 34 34 34 34 34 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 31 31 31 31 31 31 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 28 28 28 28 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 17 20 25 26 50 16 27 49 16 17 46 16 17 46 2 16 2 16 19 28 19 28 25 29 54 25 29 54 25 29 54 22 57 58 22 57 58 22 57 58 69 70 71 69 70 71 69 70 71 5 24 5 24 31 62 63 31 62 63 33 65 66 33 65 66 30 33 64 30 33 64 7 36 7 36 35 72 73 35 72 73 13 14 13 14 12 14 12 14 12 13 12 13 18 21 47 18 21 47 18 21 47 19 23 48 19 23 48 19 23 48 2 8 2 8 2 8 3 27 49 3 27 49 3 27 49 1 20 1 20 1 20 51 52 53 51 52 53 51 52 53 8 28 8 28 4 6 4 6 59 60 61 59 60 61 59 60 61 24 55 56 24 55 56 24 55 56 9 57 58 9 57 58 9 57 58 22 55 56 22 55 56 22 55 56 5 10 5 10 5 10 11 33 64 11 33 64 11 33 64 32 67 68 32 67 68 32 67 68 31 67 68 31 67 68 31 67 68 12 72 73 12 72 -154.0633 27.8419 48.9705 163.3802 -74.5145 -171.7683 -48.0962 72.2502 -5.2402 120.3062 -119.7607 -141.5322 -15.9858 103.9473 -173.471 5.2932 -51.0897 127.6745 6.722 -171.2763 -108.6169 73.3848 14.4042 136.2351 -105.0062 142.8347 -95.3344 23.4243 -101.4777 20.3532 139.1119 -32.2841 84.9714 -156.8041 -160.9214 -43.6659 74.5586 77.962 -164.7825 -46.558 -62.1434 58.3716 177.6506 62.5986 -176.8864 -57.6074 -174.688 -54.173 65.106 178.7115 -2.5295 -2.9914 175.7675 152.6038 -89.7975 32.014 -25.8179 91.7809 -146.4077 -175.2644 -54.4865 63.595 3.2874 124.0653 -117.8531 -109.5328 136.6112 12.5402 67.9032 -45.9528 -170.0238 -2.6836 176.6588 179.8711 -0.7865 -176.2752 -56.16 64.7501 11.656 131.7713 -107.3187 -165.2364 13.3016 6.3401 -175.1219 3.5878 -174.972 -162.8606 18.5796 -175.9467 2.588 17.9846 -163.4807 4.731 -113.1886 115.8348 -101.1963 140.8841 9.9076 117.7993 -0.1203 -131.0969 17.493 -104.0248 133.3697 115.2515 -6.2663 -128.8718 -102.9811 135.5011 12.8956 173.6677 -5.0286 -66.8944 114.4092 59.2551 -119.4413 51.0608 -71.289 167.8463 -48.5502 -170.9 68.2353 -175.6486 62.0016 -58.8631 166.4111 -15.1374 -69.2202 109.2313 51.2136 -130.3348 -61.9812 58.9232 178.8397 -177.3102 -56.4058 63.5107 61.15 -177.9455 -58.029 -175.9117 1.6785 5.9444 -176.4654 29.0297 -150.9756 -148.3514 31.6433 59.9586 179.0619 -60.4484 -179.7847 -60.6814 59.8084 -59.9933 59.11 179.5997 88.7386 -153.4407 -34.6143 -28.01 89.8107 -151.3629 -149.4478 -31.6271 87.1993 -85.5493 159.3485 34.434 36.7549 -78.3473 156.7382 156.1997 41.0975 -83.817 8.7079 -108.4232 132.0137 -106.9633 135.9056 16.3425 125.7603 8.6292 -110.934 -11.5301 169.6512 103.9352 -74.8836 -128.422 52.7593 -82.6282 37.1682 158.0621 159.7786 -80.4251 40.4689 38.0751 157.8714 -81.2347 83.5478 -158.5111 -38.9165 -36.0829 81.8581 -158.5473 -155.9384 -37.9974 81.5972 20.7557 -96.158 143.1144 -97.2864 145.7998 25.0722 140.2941 23.3804 -97.3472 -12.6883 -133.6859 107.4297 167.947 46.9494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502.35439999999966 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3.49486 3.49961 3.50314 3.51480 3.51879 3.55856 3.64454 3.73360 3.92359 3.95574 3.99957 4.04263 4.05374 4.11092 4.13873 4.14752 4.15983 4.17922 4.18325 4.21024 4.22509 4.22942 4.28420 4.35657 4.36755 4.37685 4.39980 4.42652 4.43526 4.46442 4.47626 4.52428 4.56070 4.56666 4.59120 4.63604 4.65361 4.66344 4.69412 4.69952 4.73825 4.76054 4.76307 4.78359 4.94925 Mulliken charges: 1 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 S O O O O O O N 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 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 0.098439 -0.523233 -0.564732 -0.614403 -0.568919 -0.632737 -0.559345 -0.479200 -0.455324 -0.476719 -0.521265 -0.551799 -0.621323 -0.636428 0.080220 -0.205235 -0.103275 0.559403 -0.197096 0.215428 0.173554 -0.243133 -0.326029 -0.041266 -0.215676 -0.080108 -0.342646 0.493230 0.636257 -0.033094 0.011272 -0.031714 -0.232643 -0.200207 0.585309 -0.147304 0.794508 0.345302 0.358943 0.302143 0.308428 0.326846 0.326774 0.319310 0.342373 0.122589 0.147758 0.124766 0.117492 0.204431 0.122404 0.118344 0.124260 0.196435 0.166564 0.156021 0.188228 0.191466 0.122973 0.128104 0.126547 0.158645 0.153121 0.151536 0.147078 0.147955 0.146327 0.141864 0.184284 0.178530 0.182276 0.164650 0.212469 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.7705 1.7049 -9.4946 17.6415 -201.1927 -23.4110 -221.3178 -15.5529 24.8334 19.5938 -52.5522 125.2295 -72.6773 -15.5529 24.8334 19.5938 -35.7721 -89.0183 -76.3010 170.8364 14.4270 -54.2336 34.6189 -89.3229 212.3057 -104.3860 -6578.6620 -5527.7069 -3691.4881 65.8151 -141.9753 -1044.0975 -347.6548 44.6918 -19.1313 -2649.6088 -1580.3202 -1973.3760 -186.0731 457.5026 -168.5198 0 -2130.8799411 3.517E-9 5.54E-7 -39.0712638,93.1050857,-54.0338219,-11.5632349,18.4629946,14.5674923 C01[X(C23H36N7O6S1)] 5.3753234 0.796206 -3.6991202 -0.000000103 -0.000000331 -0.000000974 0.000000116 0.000000061 0.000000087 0.000000602 -0.000000263 0.000000404 -0.000000446 0.000000299 -0.000000106 -0.000000541 -0.000000256 -0.000000424 -0.000000712 0.000000276 -0.000000882 -0.000000074 0.000000909 0.000000890 0.000000400 -0.000000531 -0.000000398 -0.000000423 -0.000000134 -0.000000877 0.000000037 0.000000249 0.000000049 0.000000417 0.000000334 0.000000614 -0.000000306 -0.000000245 0.000000684 0.000000022 0.000000479 0.000000849 0.000000247 0.000000011 0.000001239 0.000000556 -0.000000684 -0.000000392 0.000000566 -0.000000144 0.000000485 -0.000000109 -0.000000260 -0.000000498 0.000000179 -0.000000295 -0.000000373 -0.000000104 -0.000000657 -0.000000301 -0.000000584 0.000000327 0.000000512 0.000000631 -0.000000642 0.000000352 -0.000000448 -0.000000242 -0.000000522 0.000000334 -0.000000827 -0.000000539 -0.000001172 0.000000073 -0.000000422 -0.000000822 0.000000108 -0.000000047 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-0.000000589 0.000000228 -0.000000679 -0.000001004 -0.000000500 0.000000302 -0.000000507 -0.000000686 0.000000625 -0.000000387 -0.000000458 0.000000247 -0.000000183 -0.000000999 0.000000131 -0.000000999 -0.000000732 -0.000000152 -0.000001139 0.000001155 -0.000000675 0.000000487 0.000001046 -0.000000886 0.000000087 0.000000925 -0.000000652 0.000000218 -0.000000463 0.000000472 0.000000128 -0.000000410 0.000000389 0.000000111 -0.000000041 0.000000613 0.000000613 0.000000372 -0.000000103 0.000000076 0.000000230 0.000000020 0.000000173 0.000000053 0.000000223 0.000000369 0.000000285 -0.000000058 0.000000683 -0.000000988 0.000000276 -0.000000804 -0.000000761 0.000000085 -0.000000800 -0.000000928 -0.000000034 -0.000001175 0.000000084 -0.000000066 0.000000885 -0.000000016 0.000000262 0.000000068 502.35439999999966 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;8;9;10;11;12;13;14;2;3;4;5;6;7;1;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73/rA:73nS0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.272,2.3855,.0506;-2.4018,-3.4058,.8827;-.0525,-3.865,-1.7646;-.3018,-1.0407,2.604;.7188,3.7618,-1.8006;-1.8883,.5435,2.9181;4.1699,-1.5502,1.1677;-1.2807,-1.4913,.0003;-.0875,4.8327,.41;2.4634,2.5661,-.9706;2.9295,-.3576,-.3371;2.4957,-3.5652,1.2899;2.2865,-5.5721,2.4139;.6769,-4.9489,.8699;-1.4185,-1.2758,-1.4597;-2.1137,-2.6711,-1.5503;-2.1507,.0894,-1.5724;-2.0059,-2.6829,-.008;-1.918,.6628,-.1557;-1.5019,-.2785,.7262;-1.3949,-3.7909,-2.2971;-1.2324,3.0045,1.4573;-3.6439,.0326,-1.9369;.9615,3.7531,.5861;.2583,2.6279,1.3911;-1.2118,4.527,1.3713;-1.3686,-3.5782,-3.8074;-1.2071,-.2526,2.2216;1.391,3.3559,-.8394;3.3425,2.0514,.096;3.8743,.7419,-.5124;2.8743,2.0712,-2.3039;4.0481,1.1209,-1.997;.4327,6.2324,.4907;3.1431,-1.3966,.5023;1.9878,-2.3949,.59;1.8214,-4.6931,1.5108;.4542,-4.4792,-2.3153;-.3986,4.6733,-.5711;2.0527,-.3244,-.8398;3.4012,-3.4153,1.7272;3.1065,-5.362,2.9609;1.9571,-6.5248,2.4208;.1572,-5.7815,1.1025;.4022,-4.4592,.0162;-.4466,-1.2422,-1.9593;-3.1579,-2.6362,-1.8723;-1.6414,.7097,-2.3169;-1.918,-4.7301,-2.0692;-1.6778,2.6307,2.3773;-3.7822,-.4205,-2.9237;-4.2166,-.5465,-1.2059;-4.0713,1.0394,-1.9713;1.7982,4.1804,1.1396;.6553,2.6039,2.4089;.4164,1.6433,.9519;-.9419,4.9602,2.3369;-2.1271,4.9973,1.0102;-.8484,-4.4037,-4.3048;-2.3873,-3.5399,-4.2043;-.8588,-2.6446,-4.0634;4.1674,2.7493,.2807;2.806,1.8829,1.0289;4.8063,.4328,-.0408;2.0255,1.5661,-2.775;3.1623,2.9056,-2.9483;5.0001,1.6446,-2.1167;4.058,.2462,-2.6493;.8531,6.3989,1.482;1.1957,6.3621,-.2758;-.3938,6.9187,.3096;1.6379,-2.6515,-.4144;1.1516,-1.9353,1.1435; Gaussian 16 GINC-GECKO GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502.35439999999966 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;8;9;10;11;12;13;14;2;3;4;5;6;7;1;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73/rA:73nS0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.272,2.3855,.0506;-2.4018,-3.4058,.8827;-.0525,-3.865,-1.7646;-.3018,-1.0407,2.604;.7188,3.7618,-1.8006;-1.8883,.5435,2.9181;4.1699,-1.5502,1.1677;-1.2807,-1.4913,.0003;-.0875,4.8327,.41;2.4634,2.5661,-.9706;2.9295,-.3576,-.3371;2.4957,-3.5652,1.2899;2.2865,-5.5721,2.4139;.6769,-4.9489,.8699;-1.4185,-1.2758,-1.4597;-2.1137,-2.6711,-1.5503;-2.1507,.0894,-1.5724;-2.0059,-2.6829,-.008;-1.918,.6628,-.1557;-1.5019,-.2785,.7262;-1.3949,-3.7909,-2.2971;-1.2324,3.0045,1.4573;-3.6439,.0326,-1.9369;.9615,3.7531,.5861;.2583,2.6279,1.3911;-1.2118,4.527,1.3713;-1.3686,-3.5782,-3.8074;-1.2071,-.2526,2.2216;1.391,3.3559,-.8394;3.3425,2.0514,.096;3.8743,.7419,-.5124;2.8743,2.0712,-2.3039;4.0481,1.1209,-1.997;.4327,6.2324,.4907;3.1431,-1.3966,.5023;1.9878,-2.3949,.59;1.8214,-4.6931,1.5108;.4542,-4.4792,-2.3153;-.3986,4.6733,-.5711;2.0527,-.3244,-.8398;3.4012,-3.4153,1.7272;3.1065,-5.362,2.9609;1.9571,-6.5248,2.4208;.1572,-5.7815,1.1025;.4022,-4.4592,.0162;-.4466,-1.2422,-1.9593;-3.1579,-2.6362,-1.8723;-1.6414,.7097,-2.3169;-1.918,-4.7301,-2.0692;-1.6778,2.6307,2.3773;-3.7822,-.4205,-2.9237;-4.2166,-.5465,-1.2059;-4.0713,1.0394,-1.9713;1.7982,4.1804,1.1396;.6553,2.6039,2.4089;.4164,1.6433,.9519;-.9419,4.9602,2.3369;-2.1271,4.9973,1.0102;-.8484,-4.4037,-4.3048;-2.3873,-3.5399,-4.2043;-.8588,-2.6446,-4.0634;4.1674,2.7493,.2807;2.806,1.8829,1.0289;4.8063,.4328,-.0408;2.0255,1.5661,-2.775;3.1623,2.9056,-2.9483;5.0001,1.6446,-2.1167;4.058,.2462,-2.6493;.8531,6.3989,1.482;1.1957,6.3621,-.2758;-.3938,6.9187,.3096;1.6379,-2.6515,-.4144;1.1516,-1.9353,1.1435; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. 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 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 30 30 30 31 31 32 32 32 33 33 34 34 34 35 36 36 19 22 18 21 38 28 29 28 35 15 18 20 24 26 34 39 29 30 32 31 35 40 36 37 41 37 42 43 37 44 45 16 17 46 18 21 47 19 23 48 20 28 27 49 25 26 50 51 52 53 25 29 54 55 56 57 58 59 60 61 31 62 63 33 64 33 65 66 67 68 69 70 71 36 72 73 1.7708 1.8554 1.2135 1.446 0.9681 1.2597 1.2412 1.2581 1.2331 1.4823 1.3949 1.4306 1.5155 1.5105 1.4954 1.0414 1.3382 1.4749 1.4803 1.4603 1.3527 1.0112 1.455 1.3326 1.0167 1.3433 1.0079 1.008 1.3364 1.0087 1.0217 1.5615 1.5532 1.0933 1.5461 1.5259 1.0933 1.5459 1.5381 1.0948 1.3554 1.5245 1.5255 1.0989 1.5389 1.5251 1.0883 1.0946 1.0945 1.0943 1.552 1.5409 1.0904 1.0928 1.0896 1.0923 1.0906 1.0952 1.0939 1.0941 1.5388 1.0961 1.0893 1.5421 1.0893 1.5411 1.0943 1.0929 1.0931 1.0912 1.0896 1.0892 1.0894 1.5294 1.0941 1.103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 19 21 15 15 18 24 24 24 26 26 34 29 29 30 31 31 35 36 36 37 37 37 42 37 37 44 8 8 8 16 16 17 15 15 15 18 18 21 15 15 15 19 19 23 2 2 8 1 1 17 8 8 19 3 3 3 16 16 27 1 1 1 25 25 26 17 17 17 51 51 52 9 9 9 25 25 29 22 22 22 24 24 55 9 9 9 22 22 57 21 21 21 59 59 60 4 4 6 5 5 10 10 10 10 31 31 62 11 11 11 30 30 33 10 10 10 33 33 65 31 31 31 32 32 67 9 9 9 69 69 70 7 7 11 12 12 12 35 35 72 12 12 13 1 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 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115.3703 107.3269 107.2754 103.2294 110.4128 113.3302 110.5846 111.6689 110.6495 108.4826 107.644 107.6681 105.2554 105.6122 108.1173 114.7868 111.62 110.8983 106.4847 108.4951 112.2759 109.5357 112.3514 107.6307 104.3567 107.3633 109.0679 110.4532 115.968 109.2153 110.6542 110.3693 111.0196 107.6914 108.3954 108.6119 128.0925 115.2192 116.6882 123.4419 118.7578 117.7889 102.5341 110.379 112.3199 110.3869 112.1555 108.9572 111.6987 111.9348 106.7358 102.1497 111.4697 112.9599 103.7843 109.0685 110.4311 113.0705 112.7976 107.6299 104.9136 108.7418 112.3066 110.2477 112.4696 108.1026 109.0477 108.4931 108.4698 110.589 110.3453 109.8422 124.1962 121.1162 114.6843 106.7915 111.3777 111.0026 109.9984 109.2333 108.4166 119.3488 121.0529 119.5823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 22 22 19 19 19 38 38 38 18 18 18 20 20 20 15 15 20 20 15 15 18 18 26 26 26 34 34 34 39 39 39 24 24 24 34 34 34 39 39 39 24 24 24 26 26 26 39 39 39 30 30 32 32 29 29 29 32 32 32 29 29 29 30 30 30 35 35 35 40 40 40 31 31 40 40 37 37 37 41 41 41 36 36 41 41 42 42 43 43 44 44 45 45 8 8 8 17 17 17 46 46 46 8 8 8 16 16 16 46 46 46 15 15 21 21 47 47 15 15 15 18 18 18 47 47 47 15 15 23 23 48 48 15 15 15 19 19 19 48 48 48 1 1 17 17 8 8 19 19 3 3 3 16 16 16 49 49 49 1 1 1 26 26 26 50 50 50 1 1 1 25 25 25 50 50 50 9 9 9 29 29 29 54 54 54 9 9 25 25 54 54 10 10 10 62 62 62 63 63 63 11 11 11 30 30 30 64 64 64 10 10 10 65 65 65 66 66 66 7 7 7 11 11 11 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 19 19 22 22 22 21 21 21 15 15 15 15 15 15 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 34 34 34 34 34 34 34 34 34 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 31 31 31 31 31 31 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 28 28 28 28 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 17 20 25 26 50 16 27 49 16 17 46 16 17 46 2 16 2 16 19 28 19 28 25 29 54 25 29 54 25 29 54 22 57 58 22 57 58 22 57 58 69 70 71 69 70 71 69 70 71 5 24 5 24 31 62 63 31 62 63 33 65 66 33 65 66 30 33 64 30 33 64 7 36 7 36 35 72 73 35 72 73 13 14 13 14 12 14 12 14 12 13 12 13 18 21 47 18 21 47 18 21 47 19 23 48 19 23 48 19 23 48 2 8 2 8 2 8 3 27 49 3 27 49 3 27 49 1 20 1 20 1 20 51 52 53 51 52 53 51 52 53 8 28 8 28 4 6 4 6 59 60 61 59 60 61 59 60 61 24 55 56 24 55 56 24 55 56 9 57 58 9 57 58 9 57 58 22 55 56 22 55 56 22 55 56 5 10 5 10 5 10 11 33 64 11 33 64 11 33 64 32 67 68 32 67 68 32 67 68 31 67 68 31 67 68 31 67 68 12 72 73 12 72 73 -154.0633 27.8419 48.9705 163.3802 -74.5145 -171.7683 -48.0962 72.2502 -5.2402 120.3062 -119.7607 -141.5322 -15.9858 103.9473 -173.471 5.2932 -51.0897 127.6745 6.722 -171.2763 -108.6169 73.3848 14.4042 136.2351 -105.0062 142.8347 -95.3344 23.4243 -101.4777 20.3532 139.1119 -32.2841 84.9714 -156.8041 -160.9214 -43.6659 74.5586 77.962 -164.7825 -46.558 -62.1434 58.3716 177.6506 62.5986 -176.8864 -57.6074 -174.688 -54.173 65.106 178.7115 -2.5295 -2.9914 175.7675 152.6038 -89.7975 32.014 -25.8179 91.7809 -146.4077 -175.2644 -54.4865 63.595 3.2874 124.0653 -117.8531 -109.5328 136.6112 12.5402 67.9032 -45.9528 -170.0238 -2.6836 176.6588 179.8711 -0.7865 -176.2752 -56.16 64.7501 11.656 131.7713 -107.3187 -165.2364 13.3016 6.3401 -175.1219 3.5878 -174.972 -162.8606 18.5796 -175.9467 2.588 17.9846 -163.4807 4.731 -113.1886 115.8348 -101.1963 140.8841 9.9076 117.7993 -0.1203 -131.0969 17.493 -104.0248 133.3697 115.2515 -6.2663 -128.8718 -102.9811 135.5011 12.8956 173.6677 -5.0286 -66.8944 114.4092 59.2551 -119.4413 51.0608 -71.289 167.8463 -48.5502 -170.9 68.2353 -175.6486 62.0016 -58.8631 166.4111 -15.1374 -69.2202 109.2313 51.2136 -130.3348 -61.9812 58.9232 178.8397 -177.3102 -56.4058 63.5107 61.15 -177.9455 -58.029 -175.9117 1.6785 5.9444 -176.4654 29.0297 -150.9756 -148.3514 31.6433 59.9586 179.0619 -60.4484 -179.7847 -60.6814 59.8084 -59.9933 59.11 179.5997 88.7386 -153.4407 -34.6143 -28.01 89.8107 -151.3629 -149.4478 -31.6271 87.1993 -85.5493 159.3485 34.434 36.7549 -78.3473 156.7382 156.1997 41.0975 -83.817 8.7079 -108.4232 132.0137 -106.9633 135.9056 16.3425 125.7603 8.6292 -110.934 -11.5301 169.6512 103.9352 -74.8836 -128.422 52.7593 -82.6282 37.1682 158.0621 159.7786 -80.4251 40.4689 38.0751 157.8714 -81.2347 83.5478 -158.5111 -38.9165 -36.0829 81.8581 -158.5473 -155.9384 -37.9974 81.5972 20.7557 -96.158 143.1144 -97.2864 145.7998 25.0722 140.2941 23.3804 -97.3472 -12.6883 -133.6859 107.4297 167.947 46.9494 -71.935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00107 0.00118 0.00155 0.00201 0.00269 0.00281 0.00296 0.00303 0.00323 0.00372 0.00383 0.00401 0.00429 0.00446 0.00472 0.00559 0.00584 0.00632 0.00694 0.00830 0.00895 0.01313 0.01443 0.01452 0.01531 0.01587 0.01815 0.01934 0.02029 0.02076 0.02277 0.02569 0.02716 0.02880 0.03032 0.03195 0.03585 0.03649 0.03814 0.03871 0.03880 0.03958 0.04006 0.04024 0.04085 0.04152 0.04203 0.04291 0.04436 0.04455 0.04475 0.04492 0.04544 0.04583 0.04588 0.04659 0.04729 0.04776 0.04820 0.04865 0.04956 0.05048 0.05147 0.05192 0.05210 0.05307 0.05507 0.05714 0.05877 0.05908 0.06096 0.06156 0.06249 0.06627 0.06682 0.06766 0.06896 0.07064 0.07167 0.07374 0.07653 0.07864 0.08221 0.08652 0.08848 0.09127 0.09262 0.09607 0.09928 0.10820 0.11121 0.11208 0.11415 0.11680 0.12006 0.12141 0.12200 0.12495 0.12813 0.12880 0.13012 0.13330 0.13494 0.13644 0.13942 0.14281 0.14568 0.14862 0.15101 0.15626 0.16037 0.16871 0.16947 0.17390 0.17704 0.17952 0.18184 0.18522 0.18773 0.18962 0.19310 0.19482 0.19684 0.19774 0.20202 0.20699 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R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 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 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 3.34630 3.50626 2.29322 2.73252 1.82943 2.38051 2.34551 2.37747 2.33027 2.80107 2.63607 2.70341 2.86395 2.85441 2.82590 1.96805 2.52887 2.78717 2.79743 2.75959 2.55620 1.91087 2.74962 2.51821 1.92129 2.53851 1.90468 1.90493 2.52540 1.90615 1.93082 2.95080 2.93518 2.06600 2.92174 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0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.771178e-11 6-31G(d,p) (6D, 7F) 73 73 73 1.00e+00 60 T 0.1293448 0.0796316 0.0666139 1 -2130.87994106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 222 vectors produced by pass 0 Test12= 8.52D-14 1.00D-09 XBig12= 3.05D+02 8.13D+00. AX will form 72 AO Fock derivatives at one time. 219 vectors produced by pass 1 Test12= 8.52D-14 1.00D-09 XBig12= 4.88D+01 8.51D-01. 219 vectors produced by pass 2 Test12= 8.52D-14 1.00D-09 XBig12= 3.49D-01 8.33D-02. 219 vectors produced by pass 3 Test12= 8.52D-14 1.00D-09 XBig12= 1.77D-03 4.22D-03. 219 vectors produced by pass 4 Test12= 8.52D-14 1.00D-09 XBig12= 3.88D-06 1.84D-04. 142 vectors produced by pass 5 Test12= 8.52D-14 1.00D-09 XBig12= 4.43D-09 4.73D-06. 18 vectors produced by pass 6 Test12= 8.52D-14 1.00D-09 XBig12= 4.20D-12 1.18D-07. 3 vectors produced by pass 7 Test12= 8.52D-14 1.00D-09 XBig12= 4.89D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1261 with 222 vectors. Isotropic polarizability for W= 0.000000 415.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.92303 1.92949 1.93675 1.94187 1.94736 1.95249 1.95672 1.96721 1.97019 1.97692 1.97991 1.98557 1.99333 1.99821 1.99979 2.00313 2.01110 2.01887 2.02294 2.02676 2.03020 2.03525 2.04164 2.04680 2.04738 2.04827 2.05793 2.05962 2.06316 2.06887 2.07341 2.07686 2.08202 2.08993 2.09183 2.09842 2.10116 2.10526 2.10860 2.11436 2.12023 2.12490 2.12803 2.13936 2.14378 2.15046 2.15636 2.16544 2.16877 2.17918 2.19053 2.19613 2.20755 2.21275 2.22701 2.22851 2.23075 2.24306 2.24647 2.25281 2.25671 2.26637 2.27218 2.29087 2.29652 2.29839 2.31028 2.31509 2.32572 2.32700 2.32999 2.34194 2.34736 2.35467 2.36286 2.37227 2.38346 2.38667 2.39471 2.39872 2.40428 2.40881 2.41476 2.42027 2.43124 2.43439 2.43701 2.44630 2.44974 2.45651 2.46145 2.46422 2.47355 2.48540 2.49741 2.49872 2.50519 2.51389 2.51633 2.51981 2.52462 2.53108 2.53508 2.53899 2.55202 2.55650 2.56674 2.57865 2.58471 2.59113 2.59441 2.59912 2.60349 2.61084 2.61670 2.62104 2.63172 2.63653 2.64785 2.64887 2.65641 2.66002 2.66681 2.67365 2.67509 2.68338 2.69067 2.70037 2.70401 2.70923 2.71263 2.71551 2.72179 2.73098 2.73426 2.73941 2.74444 2.75071 2.75241 2.75660 2.76872 2.77738 2.78143 2.78508 2.79322 2.79595 2.80209 2.80479 2.81474 2.81628 2.82375 2.82806 2.83796 2.84003 2.84256 2.84819 2.85846 2.86702 2.86895 2.88758 2.89176 2.89661 2.89791 2.91251 2.91340 2.92255 2.92796 2.93748 2.93919 2.95029 2.95380 2.96139 2.98991 2.99551 3.00438 3.01812 3.03184 3.03995 3.07111 3.08723 3.09154 3.11605 3.11846 3.15353 3.17606 3.19696 3.20457 3.20554 3.20958 3.23784 3.24642 3.25991 3.27599 3.29112 3.29370 3.30468 3.30683 3.32083 3.32722 3.34642 3.34756 3.36367 3.37377 3.39181 3.40030 3.41550 3.42506 3.42907 3.43262 3.44395 3.45630 3.45881 3.46525 3.47254 3.48148 3.49486 3.49961 3.50314 3.51480 3.51879 3.55856 3.64454 3.73360 3.92359 3.95574 3.99957 4.04263 4.05374 4.11092 4.13873 4.14752 4.15983 4.17922 4.18325 4.21024 4.22509 4.22942 4.28420 4.35657 4.36755 4.37685 4.39980 4.42652 4.43526 4.46442 4.47626 4.52428 4.56070 4.56666 4.59120 4.63604 4.65361 4.66344 4.69412 4.69952 4.73825 4.76054 4.76307 4.78359 4.94925 Mulliken charges: 1 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 S O O O O O O N 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 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 0.098438 -0.523233 -0.564733 -0.614404 -0.568920 -0.632736 -0.559346 -0.479200 -0.455323 -0.476720 -0.521265 -0.551797 -0.621324 -0.636430 0.080220 -0.205235 -0.103275 0.559403 -0.197095 0.215427 0.173554 -0.243132 -0.326030 -0.041266 -0.215676 -0.080108 -0.342646 0.493229 0.636258 -0.033095 0.011272 -0.031714 -0.232643 -0.200208 0.585309 -0.147304 0.794509 0.345302 0.358943 0.302143 0.308428 0.326846 0.326774 0.319310 0.342373 0.122589 0.147758 0.124766 0.117492 0.204431 0.122404 0.118344 0.124260 0.196435 0.166564 0.156021 0.188228 0.191466 0.122972 0.128104 0.126547 0.158645 0.153121 0.151537 0.147078 0.147955 0.146327 0.141864 0.184284 0.178530 0.182276 0.164650 0.212469 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 S O O O O O O N 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 0.098438 -0.523233 -0.219431 -0.614404 -0.568920 -0.632736 -0.559346 -0.479200 -0.096380 -0.476720 -0.219122 -0.243369 0.032296 0.025254 0.202808 -0.057477 0.021491 0.559403 -0.197095 0.215427 0.291047 -0.038701 0.038978 0.155169 0.106909 0.299586 0.034977 0.493229 0.636258 0.278672 0.162809 0.263319 0.055548 0.344882 0.585309 0.229814 0.794509 1.00000 377.785 -14.210 484.346 26.789 -17.295 384.598 432.691 -23.324 506.998 39.547 -36.979 443.473 -4.0822 -0.0016 -0.0012 0.0011 5.2104 10.1418 22.1537 26.2501 35.5773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5833 25.9282 35.5462 40.5471 47.6163 49.8339 55.7665 67.8074 73.5119 78.3563 84.4908 89.4095 94.7999 98.7587 103.8031 113.6868 120.6355 125.1588 130.5119 137.3035 152.5441 153.8606 165.9263 172.9326 185.3599 187.7167 198.6876 204.8084 220.9208 223.8308 231.8001 243.3611 252.6236 258.5092 270.1859 274.6628 292.1158 300.8447 301.6560 326.3066 333.3196 340.8670 353.0326 360.5705 381.2703 394.6121 412.1107 417.0620 433.8405 444.3029 450.4009 473.8581 488.6413 506.8855 523.6929 538.8075 545.3761 553.8975 577.3111 585.2432 589.2985 599.2102 610.1173 632.0494 637.3738 670.5121 679.0349 689.1800 698.4691 705.6272 724.9981 739.5334 748.3194 762.9682 767.4660 774.9425 798.0094 815.9011 836.9593 847.9770 862.4901 864.7383 902.0411 908.3086 917.6998 925.1369 928.3984 940.5354 950.0027 958.4517 976.4853 984.9275 991.4469 1005.3304 1009.7774 1018.5435 1026.6381 1028.0952 1034.9039 1043.1754 1044.2238 1059.5097 1073.5926 1083.4726 1085.8809 1087.0860 1093.2011 1110.4778 1121.7416 1124.5975 1129.6335 1140.1807 1144.1316 1148.4002 1177.4520 1188.3297 1193.0707 1201.2875 1204.9432 1207.9375 1210.8059 1218.6729 1234.4748 1251.8101 1258.2532 1263.5713 1264.8136 1271.0131 1285.7922 1290.6124 1303.9069 1313.9583 1318.7203 1327.0467 1329.4683 1336.5654 1345.7333 1349.7860 1355.7227 1364.8897 1366.5485 1372.3617 1379.3422 1381.6704 1385.8990 1388.2063 1391.6828 1400.3587 1414.2559 1418.9587 1423.8435 1461.2189 1466.6799 1479.9313 1494.4552 1495.9689 1500.1019 1500.4490 1501.5236 1501.7490 1503.9461 1506.1786 1512.7117 1513.0608 1515.4275 1517.8963 1532.0686 1576.9442 1607.8737 1619.4722 1660.5561 1683.2064 1691.9260 1706.3689 1715.3331 1748.9081 1823.8763 2976.9712 3023.7197 3045.2547 3048.3179 3059.7147 3067.3196 3070.9450 3088.9514 3090.4716 3094.1174 3098.2534 3099.3348 3104.1675 3110.9981 3116.0905 3119.0556 3119.6756 3122.1905 3132.8716 3137.4951 3148.5668 3157.7045 3158.6263 3160.7234 3163.2577 3167.1292 3186.5477 3195.8644 3200.9655 3411.3016 3542.3409 3622.6228 3628.9905 3683.5558 3743.8343 3802.8333 5.3678 5.3744 5.1040 5.6666 4.7579 6.1026 8.1872 8.0310 4.6612 6.2436 5.3238 6.0863 4.6164 5.0633 5.9257 5.3153 5.9563 3.9904 4.6430 4.4242 3.4331 5.0050 4.4474 2.7885 2.3893 3.6524 1.7970 3.1354 4.0679 3.9995 1.1382 2.4842 1.1825 3.1662 1.1855 3.7720 3.6900 4.1567 4.4552 2.6088 1.3167 3.1491 1.1586 5.4168 3.7467 4.3441 2.8250 4.7376 2.6772 3.9621 3.4688 2.8778 1.1920 1.5862 3.7537 4.4586 2.5095 4.8085 4.6492 4.2531 1.6555 4.1873 1.9831 2.1573 4.6023 4.9393 4.8248 3.5579 4.1354 3.6008 4.7816 1.4311 3.1659 5.7660 5.3883 7.2797 3.4517 5.4193 1.8583 3.5757 3.0885 3.3451 5.0014 3.0407 2.4024 1.9955 3.3494 2.7397 2.7105 2.0302 2.2444 2.2905 2.5460 2.4103 2.8557 1.9845 2.5362 2.4261 2.5051 2.2710 2.2691 2.1965 2.7231 1.6859 1.5211 1.9385 2.3315 2.2760 1.8460 1.9179 2.5458 1.9701 2.2891 1.4593 2.7662 1.4438 2.8199 2.1369 1.3680 1.8341 1.5764 1.2707 1.3319 1.2562 1.5967 1.5844 1.4665 1.5221 1.7949 1.4127 1.2961 1.2618 1.9466 1.3427 1.4451 1.3171 1.2951 1.3801 1.4444 1.4688 1.2833 1.3185 4.5119 1.5378 1.3950 1.5428 1.4703 1.3725 1.5046 1.2427 1.3265 1.4513 1.1505 1.4980 1.3601 1.1082 1.0532 1.0568 1.0479 1.0707 1.6290 1.0486 1.1573 1.0697 1.0861 1.1222 1.1056 1.9604 1.6841 10.6586 1.9944 2.5815 9.9358 1.5655 8.1901 7.3107 12.7249 1.0735 1.0846 1.0350 1.0360 1.0685 1.0856 1.0614 1.0661 1.0869 1.0311 1.0932 1.0650 1.0608 1.0857 1.1046 1.1026 1.1022 1.1028 1.1031 1.0871 1.1048 1.0879 1.0979 1.0955 1.0944 1.1086 1.0889 1.1073 1.0987 1.0676 1.0773 1.0475 1.0777 1.0891 1.1060 1.0665 0.0015 0.0021 0.0038 0.0055 0.0064 0.0089 0.0150 0.0218 0.0148 0.0226 0.0224 0.0287 0.0244 0.0291 0.0376 0.0405 0.0511 0.0368 0.0466 0.0491 0.0471 0.0698 0.0721 0.0491 0.0484 0.0758 0.0418 0.0775 0.1170 0.1181 0.0360 0.0867 0.0445 0.1247 0.0510 0.1677 0.1855 0.2217 0.2389 0.1637 0.0862 0.2156 0.0851 0.4149 0.3209 0.3986 0.2827 0.4855 0.2969 0.4608 0.4146 0.3807 0.1677 0.2401 0.6066 0.7626 0.4398 0.8692 0.9129 0.8583 0.3387 0.8858 0.4349 0.5078 1.1016 1.3084 1.3107 0.9957 1.1887 1.0563 1.4808 0.4612 1.0445 1.9776 1.8699 2.5757 1.2951 2.1255 0.7670 1.5149 1.3537 1.4738 2.3977 1.4781 1.1921 1.0063 1.7009 1.4279 1.4413 1.0988 1.2609 1.3091 1.4745 1.4353 1.7156 1.2130 1.5749 1.5109 1.5808 1.4561 1.4578 1.4527 1.8492 1.1661 1.0567 1.3497 1.6417 1.6536 1.3686 1.4291 1.9140 1.5090 1.7655 1.1339 2.2595 1.2012 2.3649 1.8169 1.1702 1.5768 1.3616 1.1119 1.1959 1.1598 1.4894 1.4904 1.3823 1.4487 1.7483 1.3864 1.2983 1.2835 1.9945 1.3931 1.5049 1.3862 1.3818 1.4815 1.5642 1.6121 1.4120 1.4631 5.0577 1.7297 1.5787 1.7517 1.6778 1.5858 1.7731 1.4742 1.5845 1.8257 1.4582 1.9331 1.7897 1.4612 1.3964 1.4018 1.3920 1.4228 2.1708 1.4015 1.5602 1.4428 1.4695 1.5234 1.5289 2.8724 2.5653 16.4701 3.2402 4.3092 16.7578 2.6857 14.1982 13.1749 24.9400 5.6052 5.8423 5.6552 5.6719 5.8935 6.0177 5.8976 5.9934 6.1164 5.8158 6.1825 6.0277 6.0224 6.1908 6.3191 6.3199 6.3201 6.3336 6.3788 6.3051 6.4531 6.3911 6.4536 6.4483 6.4521 6.5519 6.5147 6.6633 6.6330 7.3197 7.9644 8.0994 8.3619 8.7068 9.1338 9.0870 3.0816 2.4043 5.4171 5.3028 16.3298 20.5584 5.2682 2.1876 4.7666 9.2493 8.0386 0.2341 3.1816 5.1089 7.8972 8.5461 2.6513 9.4986 6.2074 11.6289 1.6937 33.6666 10.9439 38.0959 77.5376 28.7810 218.1389 17.2267 6.6129 1.8351 3.8499 14.4090 1.6838 24.2471 2.6330 8.1554 16.6264 16.5368 5.5796 18.2027 81.3691 4.7769 218.1984 9.4043 4.4590 3.6219 5.9043 3.1096 27.5314 0.5531 17.2564 7.1987 95.9075 96.9908 0.9370 45.3503 3.0720 33.2230 41.2935 17.5654 111.8356 13.2551 112.6014 8.6664 5.4152 8.4994 5.6007 5.5801 8.0676 13.2246 13.7540 70.6200 4.3981 42.4629 24.5232 10.5309 13.8190 13.1678 10.8639 15.8587 54.2806 11.6514 18.2753 11.0788 9.5194 5.8299 16.8616 21.2913 6.2485 8.6685 3.8564 18.5908 11.1831 42.1981 34.9056 2.4187 13.9408 10.8584 18.2291 5.3572 11.7429 46.2047 76.6998 21.8432 0.8022 1.8940 15.4384 13.4084 23.8472 29.3461 16.1849 31.3996 117.5274 4.1804 28.1882 53.2262 30.3411 2.2550 40.4455 82.3496 41.5977 2.2970 14.6738 6.6254 26.6700 95.0940 69.9478 190.1714 130.5251 27.0833 146.6860 156.1826 124.2694 15.6983 24.3793 2.5742 6.8539 23.1910 18.3906 42.7352 12.9352 11.1030 330.9188 115.8570 75.7943 84.2662 37.6058 197.2957 29.2067 10.6267 20.4654 45.2313 24.3630 132.4918 84.9103 3.3500 31.3588 7.3772 11.5134 1.3191 34.7126 6.8580 46.7192 21.1252 36.9883 109.9551 24.3165 522.7510 70.5807 27.4012 249.9883 1082.5537 554.1053 445.7441 580.2500 227.5809 1109.9532 159.8183 67.2562 30.2982 20.9563 42.6138 14.2581 21.0182 19.4123 61.0785 11.8134 13.7795 9.0791 20.2685 5.2432 26.4537 49.0752 26.9919 48.8574 37.7017 4.0833 18.1134 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