Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 29-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 82 82 (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 542.2643999999999 3 1 AuxInfo=1/0/N:20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;13;14;15;16;17;18;19;1;2;3;4;5;6;7;8;9;10;11;12;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/rA:82nO0O0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3936,.5863,.2147;-.0684,2.7985,-.4828;-2.6273,.3073,-.4097;-2.9852,-.5281,1.776;-2.8953,2.7651,-1.5952;2.2914,2.5544,1.0529;3.9781,-2.1693,-1.4066;4.8994,1.5039,1.5227;-4.5021,-3.7166,-.3711;-2.0013,-3.9859,.9775;-4.6769,3.4286,.255;-.7972,-.6993,3.4177;1.3323,-1.097,-1.9497;5.9008,-.1611,-.6418;-5.0357,-.9609,-1.2974;.4382,-2.9783,-.7533;-.208,-2.5357,-2.8938;6.803,-.5724,1.5462;8.1743,-.2516,-.2459;-1.8682,1.3835,.1096;1.7245,.6485,-.306;-2.4313,2.743,-.259;-.4854,1.4254,-.5202;2.1447,-.7465,-.7712;2.6491,1.1951,.7832;3.6194,-.8039,-1.1786;-1.1899,3.6182,-.0926;4.1222,1.1431,.3777;4.5389,-.2534,-.0863;-3.5901,-.163,.5319;-4.446,-1.3187,-.0072;-3.6294,-2.6132,-.1185;-2.8939,-2.8955,1.1965;-2.1188,-1.6623,1.6757;-1.1724,4.8945,-.9184;-3.5405,3.1846,.647;-1.5003,-1.8734,3.0551;.5806,-2.1422,-1.8384;-5.7999,.2717,-1.1896;6.8734,-.3229,.1937;-3.0049,1.8651,-1.9108;2.2548,2.6934,2.0021;4.095,-2.6144,-.5641;5.2016,.7088,1.9678;-4.7967,-4.0891,.4632;-1.713,-4.3381,1.8227;-.7574,-.6328,4.3746;1.2905,-.6185,-2.8382;6.1689,.0139,-1.5997;-4.2666,-.766,-1.9224;-5.6985,-1.6886,-1.5238;1.2532,-3.2849,-.2416;-.4813,-3.2849,-.4692;-1.1983,-2.6802,-2.7579;.2031,-2.6802,-3.805;7.6507,-.6639,2.0876;5.9037,-.6639,1.9967;8.6999,-1.0988,-.4073;8.6042,.648,-.4073;-1.9107,1.1553,1.1746;1.7141,1.327,-1.159;-.4218,1.065,-1.5469;1.9703,-1.4577,.0362;2.5061,.625,1.7012;3.7628,-.2509,-2.1069;-1.1128,3.9333,.948;4.3262,1.8618,-.416;4.5204,-.9304,.7678;-4.1912,.7241,.7317;-5.2881,-1.489,.6635;-2.9432,-2.5476,-.9629;-3.5849,-3.2106,1.9784;-1.3572,-1.4314,.9309;-1.1606,5.7577,-.2529;-.2822,4.9082,-1.5472;-2.0619,4.9326,-1.5472;-3.5179,3.3486,1.7244;-.7456,-2.6557,2.9742;-2.3086,-1.9687,3.7802;-5.9507,.5149,-.1378;-5.2545,1.081,-1.6751;-6.7673,.1431,-1.6751; g16 Output=mol.log NProcShared=16 Mem=32Gb 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 R77 R78 R79 R80 R81 R82 R83 R84 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 37 37 39 39 39 21 23 23 27 20 30 30 34 22 41 25 42 26 43 28 44 32 45 33 46 36 37 47 24 38 48 29 40 49 31 39 50 51 38 52 53 38 54 55 40 56 57 40 58 59 22 23 60 24 25 61 27 36 62 26 63 28 64 29 65 35 66 29 67 68 31 69 32 70 33 71 34 72 37 73 74 75 76 77 78 79 80 81 82 1.4305 1.4201 1.4355 1.4429 1.4157 1.4265 1.4307 1.4308 1.4146 0.96 1.4312 0.96 1.43 0.96 1.4301 0.96 1.4293 0.96 1.4261 0.96 1.2266 1.4157 0.96 1.4737 1.2922 1.01 1.4737 1.2924 1.01 1.463 1.4543 1.01 1.01 1.3772 1.01 1.01 1.375 1.01 1.01 1.3771 1.01 1.01 1.375 1.01 1.01 1.517 1.52 1.09 1.5294 1.5297 1.09 1.528 1.4987 1.09 1.531 1.09 1.5288 1.09 1.5302 1.09 1.5203 1.09 1.5294 1.09 1.09 1.5359 1.09 1.5346 1.09 1.5329 1.09 1.5334 1.09 1.5264 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 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|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 A144 A145 A146 A147 A148 A149 A150 A151 A152 21 23 20 30 22 25 26 28 32 33 37 24 24 38 29 29 40 31 31 31 39 39 50 38 38 52 38 38 54 40 40 56 40 40 58 3 3 3 22 22 23 1 1 1 24 24 25 5 5 5 20 20 27 1 1 1 2 2 20 13 13 13 21 21 26 6 6 6 21 21 28 7 7 7 24 24 29 2 2 2 22 22 35 8 8 8 25 25 29 14 14 14 26 26 28 3 3 3 4 4 31 15 15 15 30 30 32 9 9 9 31 31 33 10 10 10 32 32 34 4 4 4 33 33 37 27 27 27 74 74 75 11 11 22 12 12 12 34 34 78 13 13 16 15 15 15 80 80 81 14 14 18 1 2 3 4 5 6 7 8 9 10 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 23 27 30 34 41 42 43 44 45 46 47 38 48 48 40 49 49 39 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 22 23 60 23 60 60 24 25 61 25 61 61 20 27 36 27 36 36 2 20 62 20 62 62 21 26 63 26 63 63 21 28 64 28 64 64 24 29 65 29 65 65 22 35 66 35 66 66 25 29 67 29 67 67 26 28 68 28 68 68 4 31 69 31 69 69 30 32 70 32 70 70 31 33 71 33 71 71 32 34 72 34 72 72 33 37 73 37 73 73 74 75 76 75 76 76 22 77 77 34 78 79 78 79 79 16 17 17 80 81 82 81 82 82 18 19 19 111.2111 108.9449 111.7417 113.4127 109.471 109.4713 109.4711 109.4711 109.4708 109.4712 109.471 116.3705 127.8505 115.779 116.3558 127.8534 115.7908 110.7153 106.6188 106.6189 106.4059 106.406 120.0003 119.9999 120.0002 119.9999 119.9997 120.0002 120.0001 119.9999 119.9998 120.0003 120.0001 120.0 120.0 113.1487 110.9018 100.2729 102.2575 114.2398 116.4927 109.0676 108.5847 107.6424 112.1134 109.4142 109.9077 111.4239 111.1244 108.8832 100.6776 113.0729 111.5112 111.832 109.4127 104.8339 106.2502 108.895 115.7356 107.9827 108.016 110.4256 112.3203 109.0158 109.0737 108.813 108.8513 107.771 112.4204 109.4818 109.3899 108.6528 107.8529 108.3959 112.046 109.5337 110.2641 106.0594 108.7288 111.5577 115.535 109.0868 105.9666 107.6207 108.9771 108.3607 111.9663 110.551 109.2748 107.9846 107.9959 110.4856 112.4156 109.006 108.9498 111.8859 113.1122 102.9953 110.4149 106.346 111.6802 110.4962 110.9057 105.6322 111.3256 109.3997 108.9015 109.8232 107.6014 107.0935 110.3922 109.9008 111.9358 108.0224 110.2759 106.6132 111.2547 111.3714 109.1946 110.6923 106.9569 107.6442 112.0875 108.0576 111.3281 109.4713 109.4713 109.4715 109.4712 109.4713 109.4708 123.4413 107.766 128.7927 108.5419 105.6874 105.6876 108.2261 108.2261 119.9998 128.2455 119.9331 111.8214 109.4714 109.4714 109.4713 109.4711 109.4707 109.4714 128.2537 119.9228 111.8235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 23 23 23 21 21 21 27 27 27 23 23 23 30 30 30 20 20 20 34 34 34 30 30 30 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 38 38 38 48 48 48 24 24 48 48 40 40 40 49 49 49 29 29 49 49 39 39 39 50 50 50 51 51 51 31 31 31 50 50 50 51 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 3 3 3 23 23 23 60 60 60 3 3 3 22 22 22 60 60 60 1 1 1 25 25 25 61 61 61 1 1 1 24 24 24 61 61 61 5 5 5 20 20 20 36 36 36 5 5 20 20 27 27 13 13 13 21 21 21 63 63 63 6 6 6 21 21 21 64 64 64 7 7 7 24 24 24 65 65 65 2 2 2 22 22 22 66 66 66 8 8 8 25 25 25 67 67 67 3 3 3 4 4 4 69 69 69 15 15 15 30 30 30 70 70 70 9 9 9 31 31 31 71 71 71 10 10 10 32 32 32 72 72 72 4 4 4 33 33 33 73 73 73 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 13 13 13 13 14 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 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 28 28 28 28 28 28 28 28 28 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 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 21 21 21 23 23 23 23 23 23 27 27 27 20 20 20 30 30 30 30 30 30 34 34 34 22 22 22 25 25 25 26 26 26 28 28 28 32 32 32 33 33 33 37 37 37 24 24 24 24 24 24 38 38 38 38 29 29 29 29 29 29 40 40 40 40 31 31 31 31 31 31 31 31 31 39 39 39 39 39 39 39 39 39 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 24 25 61 2 20 62 1 20 62 22 35 66 22 23 60 4 31 69 3 31 69 33 37 73 20 27 36 21 28 64 24 29 65 25 29 67 31 33 71 32 34 72 34 78 79 21 26 63 21 26 63 16 17 16 17 26 28 68 26 28 68 18 19 18 19 30 32 70 30 32 70 30 32 70 80 81 82 80 81 82 80 81 82 13 17 13 17 13 16 13 16 14 19 14 19 14 18 14 18 5 27 36 5 27 36 5 27 36 1 2 62 1 2 62 1 2 62 13 26 63 13 26 63 13 26 63 6 28 64 6 28 64 6 28 64 2 35 66 2 35 66 2 35 66 11 77 11 77 11 77 7 29 65 7 29 65 7 29 65 8 29 67 8 29 67 8 29 67 14 28 68 14 28 68 14 28 68 74 75 76 74 75 76 74 75 76 14 26 68 14 26 68 14 26 68 15 32 70 15 32 70 15 32 70 9 33 71 9 33 71 9 33 71 10 34 72 10 34 72 10 34 72 4 37 73 4 37 73 4 37 73 12 78 79 12 78 79 12 78 79 -119.4641 118.0952 -0.8456 -59.6762 -177.1152 58.1626 -129.2971 -9.9748 115.3222 -15.3414 -140.1786 103.3181 -94.0084 151.7592 28.0828 -55.3733 179.1651 58.4536 -66.3381 60.5952 -178.0761 -60.6601 176.9695 57.2343 16.9219 128.3277 -108.4689 134.4729 -102.7018 15.8413 -76.7044 44.9588 164.3376 96.8746 -24.7436 -143.5549 -89.2206 30.9745 151.4777 -164.4695 73.7547 -44.6691 153.7928 -90.3038 37.8893 -119.1127 119.1895 -0.0069 60.8875 -60.8103 179.9934 0.0051 -179.9963 -179.9952 0.0035 -149.1348 89.0634 -30.005 30.8654 -90.9364 149.9952 0.0047 179.9979 -179.9955 -0.0023 -55.614 -179.5587 62.6035 59.7266 -64.2181 177.9441 -170.9548 65.1005 -52.7373 -13.2075 106.7925 -133.2071 -128.681 -8.681 111.3194 102.2661 -137.7339 -17.7335 -43.9364 136.0648 136.0638 -43.9349 -126.6697 53.3291 53.33 -126.6712 -179.0335 0.9729 0.9661 -179.0275 -101.0555 78.9388 78.9447 -101.061 -40.1687 -158.0698 82.8584 79.1684 -38.7328 -157.8046 -154.0728 88.0261 -31.0457 -87.0049 152.1025 31.108 152.0912 31.1986 -89.7958 26.8013 -94.0913 144.9143 68.2579 -172.7454 -51.7393 -171.4487 -52.452 68.5541 -49.2467 69.75 -169.2439 -66.1628 173.1853 51.3884 173.2635 52.6116 -69.1853 51.3431 -69.3089 168.8942 -84.1531 36.3656 155.5678 33.9673 154.486 -86.3118 154.1646 -85.3167 33.8854 4.4239 -175.576 -120.0001 60.0 127.3957 -52.6042 -69.521 171.4145 48.7199 171.5019 52.4373 -70.2573 50.529 -68.5355 168.7698 66.9968 -173.2664 -51.1701 -172.3733 -52.6365 69.4597 -50.5241 69.2126 -168.6911 68.8431 -172.1266 -51.2217 -171.6222 -52.592 68.313 -49.3428 69.6875 -169.4076 -124.0174 -4.0174 115.9823 116.9249 -123.0751 -3.0754 -3.9807 116.0194 -123.981 -69.3827 171.5937 50.6564 171.6787 52.6551 -68.2822 48.8556 -70.168 168.8947 -52.19 71.5125 -168.0787 -178.4391 -54.7365 65.6722 63.4537 -172.8437 -52.435 -67.6507 173.8637 49.9164 168.8797 50.3941 -73.5532 48.1779 -70.3077 165.745 68.7309 -170.0997 -48.0242 -171.4346 -50.2652 71.8103 -48.669 72.5004 -165.4241 174.4869 -66.1899 56.8453 54.6457 173.9689 -62.9959 -68.6829 50.6403 173.6755 -58.9774 -173.2264 55.2718 179.5291 65.2801 -66.2217 58.3601 -55.8889 172.6093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 82 1.00e+00 60 T Berny optimization. local minimum Step number 83 out of a maximum of 486 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00201 0.00245 0.00301 0.00334 0.00369 0.00413 0.00452 0.00534 0.00611 0.00701 0.00761 0.00794 0.00834 0.00850 0.00901 0.01077 0.01129 0.01168 0.01208 0.01271 0.01314 0.01345 0.01431 0.01497 0.01595 0.01675 0.01827 0.01831 0.01967 0.02050 0.02152 0.02261 0.02283 0.02422 0.02547 0.02706 0.02819 0.02898 0.03271 0.03424 0.03529 0.03755 0.03831 0.03966 0.04134 0.04226 0.04332 0.04407 0.04429 0.04618 0.04706 0.04723 0.04813 0.04897 0.04943 0.05009 0.05086 0.05097 0.05154 0.05228 0.05423 0.05523 0.05598 0.05628 0.05701 0.05731 0.05812 0.05884 0.05973 0.05996 0.06044 0.06170 0.06320 0.06378 0.06428 0.06484 0.06705 0.06762 0.06806 0.06982 0.07190 0.07251 0.07422 0.07485 0.07692 0.07818 0.07994 0.08168 0.08551 0.09083 0.09410 0.09704 0.10092 0.10832 0.10939 0.11315 0.11615 0.11779 0.12453 0.12776 0.13557 0.14382 0.14546 0.14863 0.15355 0.15549 0.15696 0.15750 0.15813 0.15862 0.15919 0.15977 0.15990 0.15999 0.16004 0.16020 0.16026 0.16072 0.16076 0.16116 0.16155 0.16195 0.16245 0.16365 0.16492 0.16740 0.16945 0.17198 0.17616 0.17777 0.17979 0.18470 0.18477 0.18861 0.19147 0.19407 0.19655 0.19776 0.20644 0.20833 0.21185 0.21813 0.22384 0.23014 0.23251 0.24211 0.25152 0.25227 0.25563 0.26702 0.27609 0.27958 0.28269 0.28292 0.28410 0.28988 0.29347 0.29709 0.29955 0.30118 0.30251 0.30721 0.31370 0.32179 0.32581 0.33500 0.34098 0.34678 0.34705 0.34727 0.34745 0.34775 0.34803 0.34807 0.34814 0.34816 0.34820 0.34826 0.34838 0.34844 0.34858 0.34876 0.34921 0.34952 0.34969 0.34987 0.35014 0.35189 0.35359 0.35852 0.36056 0.36457 0.36849 0.37356 0.37912 0.38121 0.38769 0.39309 0.40569 0.40883 0.41091 0.41417 0.41728 0.41860 0.41938 0.42611 0.42987 0.45167 0.45853 0.45929 0.45963 0.45977 0.45985 0.46006 0.46052 0.46105 0.46272 0.46489 0.46893 0.47095 0.48362 0.49798 0.50759 0.51724 0.53659 0.55055 0.55284 0.55457 0.55463 0.55558 0.55739 0.55993 0.61795 0.64015 0.71440 0.74837 0.92553 0.99793 2.38466 -2.40656707e-11 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 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 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 2.69789 2.68005 2.65022 2.72146 2.67367 2.67274 2.64126 2.72500 2.65995 1.84395 2.67424 1.83341 2.66530 1.83068 2.68504 1.83302 2.68272 1.83446 2.69768 1.83191 2.29964 2.68488 1.82621 2.76616 2.53557 1.91349 2.76568 2.53686 1.91391 2.85151 2.83668 1.94830 1.94299 2.51930 1.90288 1.93021 2.53498 1.90674 1.90652 2.52861 1.90715 1.90514 2.52138 1.90673 1.90648 2.94897 2.92126 2.06894 2.92689 2.89296 2.07050 2.95357 2.86772 2.06737 2.93316 2.06516 2.90131 2.08599 2.91831 2.07405 2.86076 2.07663 2.91313 2.07124 2.06794 2.90348 2.06751 2.90285 2.06335 2.90092 2.06774 2.90718 2.07918 2.87036 2.06906 2.06739 2.06500 2.06309 2.08660 2.07528 2.07792 2.05674 2.05572 2.05733 2.04277 1.90578 2.05918 2.01847 1.84078 1.84961 1.90965 1.90497 1.91024 1.88434 1.87844 2.24485 2.01981 2.01851 2.20826 2.02006 2.01627 2.02550 1.87006 1.86722 1.90546 1.90856 1.88194 2.12667 2.08560 2.05941 2.09383 2.11966 2.04931 2.09236 2.11171 2.03427 2.11413 2.11612 2.05293 1.98875 1.88690 1.93023 1.81341 1.93988 1.89856 1.90385 1.87471 1.92343 1.94092 1.93001 1.89021 1.91440 1.96822 1.91346 1.74117 1.98686 1.93567 1.98312 1.85123 1.93096 1.86987 1.87735 1.95177 1.92339 1.89990 1.89109 1.97974 1.86244 1.90518 1.88947 1.91675 1.92822 1.95061 1.88022 1.89848 1.95521 1.96656 1.82903 1.94274 1.87946 1.88371 1.79202 1.90807 1.90191 2.01363 1.90761 1.93349 1.93012 1.96428 1.82692 1.94732 1.88993 1.89974 1.91055 1.93142 1.89361 1.93897 1.89328 1.89499 1.99123 1.80833 1.94880 1.92044 1.83571 1.96305 1.92684 1.89297 1.87893 1.90654 1.91660 1.94183 1.95016 1.97159 1.83079 1.92987 1.89737 1.87870 1.92041 1.87199 1.91948 1.94014 1.90307 1.90863 1.93093 1.86825 1.90279 1.96225 1.89948 1.89911 1.92789 1.91529 1.92603 1.88709 1.90174 1.90519 2.10505 2.12911 2.04873 1.88407 1.95214 1.95230 1.88819 1.89873 1.88684 2.15065 2.06943 2.06295 1.89725 1.90322 1.88334 1.93146 1.92702 1.92059 2.11580 2.07952 2.08784 -1.88629 2.29132 0.23567 -1.01099 -3.06050 1.10277 -1.67960 0.35906 2.46007 -0.68364 -2.82998 1.33776 -1.46171 2.81522 0.73837 -1.27692 2.91840 0.80153 -0.95564 1.06784 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1.98312 1.85123 1.93096 1.86987 1.87735 1.95177 1.92339 1.89990 1.89109 1.97974 1.86244 1.90518 1.88947 1.91675 1.92822 1.95061 1.88022 1.89848 1.95521 1.96656 1.82903 1.94274 1.87946 1.88371 1.79202 1.90807 1.90191 2.01363 1.90761 1.93349 1.93012 1.96428 1.82692 1.94732 1.88993 1.89974 1.91055 1.93142 1.89361 1.93897 1.89328 1.89499 1.99124 1.80833 1.94880 1.92044 1.83571 1.96305 1.92684 1.89297 1.87893 1.90654 1.91660 1.94183 1.95016 1.97159 1.83079 1.92987 1.89737 1.87870 1.92041 1.87198 1.91948 1.94014 1.90307 1.90863 1.93093 1.86825 1.90279 1.96225 1.89948 1.89911 1.92789 1.91529 1.92603 1.88709 1.90174 1.90519 2.10505 2.12912 2.04873 1.88407 1.95214 1.95230 1.88819 1.89873 1.88684 2.15065 2.06943 2.06295 1.89725 1.90322 1.88334 1.93146 1.92702 1.92059 2.11580 2.07952 2.08784 -1.88630 2.29132 0.23567 -1.01098 -3.06050 1.10278 -1.67960 0.35906 2.46006 -0.68364 -2.82998 1.33776 -1.46171 2.81522 0.73837 -1.27692 2.91840 0.80153 -0.95564 1.06784 -3.09709 -0.99785 -3.14128 1.09039 2.45813 -1.90150 0.26443 -2.93337 -0.79936 1.29482 -1.23959 0.96709 3.01073 1.10154 -1.08948 3.13330 -1.14361 1.04566 3.08693 -0.97329 -3.08581 1.12339 3.11657 -1.09135 1.02824 -1.97862 2.12311 0.05318 1.16947 -1.01198 -3.08191 -0.20541 2.91706 2.92969 -0.23102 -2.50889 1.63155 -0.44576 0.94270 -1.20004 3.00583 0.43942 -2.71028 -3.01159 0.12190 -1.46555 2.72932 0.62639 0.66790 -1.42041 2.75984 2.68233 0.59403 -1.50891 -1.05850 1.04869 3.13452 3.11004 -1.06596 1.01987 1.05484 -3.12116 -1.03532 -0.17997 2.98068 2.79594 -0.32659 2.84684 -0.31291 -0.07364 3.04980 -3.06406 0.08567 0.40565 -2.72780 -2.88083 0.25279 0.26417 -2.88540 -0.46776 -2.53769 1.68330 1.58139 -0.48854 -2.55074 -2.66276 1.55049 -0.51170 -1.92603 2.23340 0.18047 2.23848 0.11472 -1.93821 0.17079 -1.95296 2.27729 1.18479 -2.96333 -0.86484 -3.03391 -0.89884 1.19966 -0.93318 1.20189 -2.98280 -1.14955 3.02046 0.93592 3.05165 0.93848 -1.14606 0.92757 -1.18561 3.01304 -1.32778 0.74601 2.93812 0.70190 2.77568 -1.31539 2.80175 -1.40764 0.78447 -0.10093 3.06611 -2.25250 0.91454 2.08388 -1.03227 -1.01824 3.04540 0.98395 3.11691 0.89736 -1.16409 1.04282 -1.17673 3.04501 0.98923 -3.09341 -1.00305 3.08650 -0.99614 1.09422 -1.12295 1.07760 -3.11523 1.00267 3.14092 -1.06066 -3.06716 -0.92891 1.15269 -1.00827 1.12997 -3.07161 -3.10009 -1.02112 1.07907 1.17483 -3.02939 -0.92920 -1.00391 1.07506 -3.10794 -0.98853 -3.11465 1.08795 3.11302 0.98689 -1.09369 1.02846 -1.09766 3.10495 -0.95725 1.12284 -3.02633 -3.09288 -1.01279 1.12122 1.15001 -3.05308 -0.91907 -1.02387 3.04719 0.98835 -3.12484 0.94622 -1.11262 1.03956 -1.17257 3.05178 1.11864 -3.09341 -0.98794 -2.96437 -0.89323 1.21223 -0.89414 1.17700 -3.00072 2.97856 -1.21688 0.88833 0.87853 2.96627 -1.21170 -1.22366 0.86409 2.96930 -1.22328 2.94437 0.89859 2.93607 0.82053 -1.22525 0.83064 -1.28489 2.95251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000028 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.128098e-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 R77 R78 R79 R80 R81 R82 R83 R84 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 37 37 39 39 39 21 23 23 27 20 30 30 34 22 41 25 42 26 43 28 44 32 45 33 46 36 37 47 24 38 48 29 40 49 31 39 50 51 38 52 53 38 54 55 40 56 57 40 58 59 22 23 60 24 25 61 27 36 62 26 63 28 64 29 65 35 66 29 67 68 31 69 32 70 33 71 34 72 37 73 74 75 76 77 78 79 80 81 82 1.4277 1.4182 1.4024 1.4401 1.4148 1.4144 1.3977 1.442 1.4076 0.9758 1.4151 0.9702 1.4104 0.9688 1.4209 0.97 1.4196 0.9708 1.4276 0.9694 1.2169 1.4208 0.9664 1.4638 1.3418 1.0126 1.4635 1.3424 1.0128 1.509 1.5011 1.031 1.0282 1.3332 1.007 1.0214 1.3415 1.009 1.0089 1.3381 1.0092 1.0082 1.3343 1.009 1.0089 1.5605 1.5459 1.0948 1.5488 1.5309 1.0957 1.563 1.5175 1.094 1.5522 1.0928 1.5353 1.1039 1.5443 1.0975 1.5138 1.0989 1.5416 1.0961 1.0943 1.5365 1.0941 1.5361 1.0919 1.5351 1.0942 1.5384 1.1003 1.5189 1.0949 1.094 1.0927 1.0917 1.1042 1.0982 1.0996 1.0884 1.0878 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A144 A145 A146 A147 A148 A149 A150 A151 A152 21 23 20 30 22 25 26 28 32 33 37 24 24 38 29 29 40 31 31 31 39 39 50 38 38 52 38 38 54 40 40 56 40 40 58 3 3 3 22 22 23 1 1 1 24 24 25 5 5 5 20 20 27 1 1 1 2 2 20 13 13 13 21 21 26 6 6 6 21 21 28 7 7 7 24 24 29 2 2 2 22 22 35 8 8 8 25 25 29 14 14 14 26 26 28 3 3 3 4 4 31 15 15 15 30 30 32 9 9 9 31 31 33 10 10 10 32 32 34 4 4 4 33 33 37 27 27 27 74 74 75 11 11 22 12 12 12 34 34 78 13 13 16 15 15 15 80 80 81 14 14 18 1 2 3 4 5 6 7 8 9 10 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 23 27 30 34 41 42 43 44 45 46 47 38 48 48 40 49 49 39 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 22 23 60 23 60 60 24 25 61 25 61 61 20 27 36 27 36 36 2 20 62 20 62 62 21 26 63 26 63 63 21 28 64 28 64 64 24 29 65 29 65 65 22 35 66 35 66 66 25 29 67 29 67 67 26 28 68 28 68 68 4 31 69 31 69 69 30 32 70 32 70 70 31 33 71 33 71 71 32 34 72 34 72 72 33 37 73 37 73 73 74 75 76 75 76 76 22 77 77 34 78 79 78 79 79 16 17 17 80 81 82 81 82 82 18 19 19 117.0418 109.1932 117.9824 115.65 105.4688 105.975 109.4148 109.1468 109.4489 107.9649 107.6267 128.6203 115.7264 115.6523 126.5237 115.741 115.5236 116.0527 107.1468 106.9838 109.1747 109.3526 107.827 121.8494 119.4961 117.9953 119.9677 121.4476 117.4168 119.8834 120.9922 116.555 121.1306 121.2449 117.6242 113.9469 108.1114 110.594 103.9007 111.1468 108.7795 109.0827 107.4129 110.2042 111.2065 110.5815 108.3009 109.687 112.7707 109.6331 99.7619 113.839 110.9055 113.6245 106.0676 110.6359 107.1356 107.564 111.8282 110.202 108.8562 108.3513 113.4309 106.7099 109.1585 108.2587 109.8218 110.4788 111.7616 107.7286 108.7747 112.0251 112.6756 104.7959 111.3106 107.6853 107.9286 102.6751 109.3241 108.9713 115.3727 109.2979 110.7806 110.5877 112.5451 104.6747 111.5733 108.2848 108.8471 109.4664 110.6622 108.496 111.0947 108.4769 108.5748 114.0893 103.6099 111.6581 110.0334 105.1784 112.4744 110.3996 108.459 107.6549 109.2367 109.8134 111.2585 111.7358 112.9636 104.8966 110.5735 108.7115 107.6414 110.0315 107.2569 109.9781 111.162 109.038 109.3563 110.6341 107.0427 109.0216 112.4287 108.8323 108.8108 110.4601 109.7381 110.3536 108.1224 108.9619 109.1592 120.6104 121.9893 117.3836 107.9492 111.8496 111.8583 108.1854 108.7894 108.1079 123.2231 118.5697 118.1984 108.7046 109.0466 107.9073 110.6644 110.4102 110.0417 121.2266 119.1476 119.6242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 23 23 23 21 21 21 27 27 27 23 23 23 30 30 30 20 20 20 34 34 34 30 30 30 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 38 38 38 48 48 48 24 24 48 48 40 40 40 49 49 49 29 29 49 49 39 39 39 50 50 50 51 51 51 31 31 31 50 50 50 51 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 3 3 3 23 23 23 60 60 60 3 3 3 22 22 22 60 60 60 1 1 1 25 25 25 61 61 61 1 1 1 24 24 24 61 61 61 5 5 5 20 20 20 36 36 36 5 5 20 20 27 27 13 13 13 21 21 21 63 63 63 6 6 6 21 21 21 64 64 64 7 7 7 24 24 24 65 65 65 2 2 2 22 22 22 66 66 66 8 8 8 25 25 25 67 67 67 3 3 3 4 4 4 69 69 69 15 15 15 30 30 30 70 70 70 9 9 9 31 31 31 71 71 71 10 10 10 32 32 32 72 72 72 4 4 4 33 33 33 73 73 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 13 13 13 13 14 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 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 28 28 28 28 28 28 28 28 28 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 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 21 21 21 23 23 23 23 23 23 27 27 27 20 20 20 30 30 30 30 30 30 34 34 34 22 22 22 25 25 25 26 26 26 28 28 28 32 32 32 33 33 33 37 37 37 24 24 24 24 24 24 38 38 38 38 29 29 29 29 29 29 40 40 40 40 31 31 31 31 31 31 31 31 31 39 39 39 39 39 39 39 39 39 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 24 25 61 2 20 62 1 20 62 22 35 66 22 23 60 4 31 69 3 31 69 33 37 73 20 27 36 21 28 64 24 29 65 25 29 67 31 33 71 32 34 72 34 78 79 21 26 63 21 26 63 16 17 16 17 26 28 68 26 28 68 18 19 18 19 30 32 70 30 32 70 30 32 70 80 81 82 80 81 82 80 81 82 13 17 13 17 13 16 13 16 14 19 14 19 14 18 14 18 5 27 36 5 27 36 5 27 36 1 2 62 1 2 62 1 2 62 13 26 63 13 26 63 13 26 63 6 28 64 6 28 64 6 28 64 2 35 66 2 35 66 2 35 66 11 77 11 77 11 77 7 29 65 7 29 65 7 29 65 8 29 67 8 29 67 8 29 67 14 28 68 14 28 68 14 28 68 74 75 76 74 75 76 74 75 76 14 26 68 14 26 68 14 26 68 15 32 70 15 32 70 15 32 70 9 33 71 9 33 71 9 33 71 10 34 72 10 34 72 10 34 72 4 37 73 4 37 73 4 37 73 12 78 79 12 78 79 12 78 -108.0766 131.2832 13.5028 -57.9254 -175.3537 63.1842 -96.2339 20.5726 140.9514 -39.1695 -162.1461 76.648 -83.7496 161.3004 42.3057 -73.1621 167.212 45.9245 -54.7541 61.183 -177.45 -57.1727 -179.9819 62.475 140.8401 -108.9482 15.1505 -168.07 -45.8 74.1876 -71.0233 55.4106 172.5025 63.1134 -62.4226 179.5248 -65.524 59.9119 176.8679 -55.7641 -176.8031 64.3666 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102.2629 -4007.1154 -2740.7640 -1336.6487 -443.7030 131.5968 -11.9442 0 -2111.0935738 1.741E-9 2.541E-6 173.4581733,-82.5305722,-90.927601,18.1386242,30.0023966,-1.8759659 C01 [X(C21H42N7O12)] 5.2751908 -6.0306792 -1.3100276 0.000000767 -0.000000628 0.000000568 0.000002588 0.000000122 0.000000073 -0.000000147 0.000001211 -0.000002525 -0.000002271 0.000000886 -0.000002911 0.000002130 0.000001284 -0.000002773 0.000000830 -0.000001201 0.000002928 -0.000000055 -0.000001481 0.000003194 0.000000077 -0.000002307 0.000004932 -0.000000486 0.000002055 -0.000004639 -0.000001889 0.000001051 -0.000003136 0.000000753 0.000001608 -0.000002763 -0.000003933 -0.000000482 -0.000001328 0.000000590 -0.000000164 0.000001163 0.000000633 -0.000002625 0.000005506 0.000000932 0.000002604 -0.000004527 -0.000001683 0.000000213 -0.000000349 0.000000920 0.000000601 -0.000000347 -0.000001354 -0.000003405 0.000006242 0.000000495 -0.000003654 0.000007452 0.000000228 0.000001019 -0.000001346 0.000000356 -0.000000743 0.000001923 0.000001731 -0.000000069 -0.000000731 0.000001152 0.000000743 -0.000000362 0.000000223 -0.000000854 0.000001739 0.000000441 -0.000001310 0.000002702 0.000000733 -0.000001685 0.000003288 0.000002106 0.000001131 -0.000000083 0.000000713 -0.000002129 0.000004111 0.000000002 -0.000001869 0.000003979 -0.000000383 0.000001728 -0.000002941 -0.000000495 0.000001580 -0.000004367 -0.000000693 0.000002303 -0.000004081 -0.000002576 0.000001110 -0.000002925 -0.000002134 0.000000524 -0.000002061 0.000003305 0.000000853 -0.000000128 0.000000496 0.000001544 -0.000001899 -0.000003630 0.000000705 -0.000002248 0.000000530 -0.000000165 0.000000111 0.000001573 0.000002866 -0.000005545 -0.000000902 -0.000003416 0.000006023 0.000001419 0.000002645 -0.000002835 0.000000831 -0.000001658 0.000003363 -0.000000914 -0.000001956 0.000003178 -0.000000677 -0.000002691 0.000004862 -0.000001056 0.000002563 -0.000005412 -0.000001854 0.000001183 -0.000003199 -0.000004812 -0.000000633 -0.000000993 0.000001818 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Gaussian 16 GINC-ART ANDREA 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 0 0 0 0 0 0 0 0 0 542.2643999999999 AuxInfo=1/0/N:20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;13;14;15;16;17;18;19;1;2;3;4;5;6;7;8;9;10;11;12;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/rA:82nO0O0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5409,.8071,.1767;-.3809,2.42,-1.2796;-2.6382,.1643,-.0994;-3.129,-.8687,1.9645;-3.3177,2.5349,-1.1457;2.3872,2.91,.4938;4.1735,-2.2226,-1.0044;5.0869,2.2238,.8951;-4.5465,-3.3025,-1.125;-2.2008,-4.077,.4623;-4.1823,3.7618,1.011;-.9498,-1.6895,3.6069;1.4714,-1.4029,-1.5316;6.0854,-.1398,-.451;-5.0353,-.4692,-1.2134;.4946,-3.0818,-.2031;-.2429,-2.7146,-2.3451;7.1257,-.6522,1.5764;8.3505,.212,-.1811;-1.787,1.2456,.2296;1.8434,.7659,-.4066;-2.3914,2.6479,-.0919;-.5357,1.1644,-.6745;2.2931,-.7104,-.5376;2.7822,1.5512,.5129;3.7879,-.8683,-.9246;-1.0908,3.4078,-.5086;4.247,1.4286,.0698;4.6997,-.0438,.0102;-3.6291,-.2093,.8382;-4.545,-1.1504,.0406;-3.7539,-2.4035,-.364;-3.1182,-3.0615,.8686;-2.3262,-2.0368,1.6988;-1.305,4.6447,-1.3548;-3.0525,3.3183,1.0983;-1.8906,-2.5928,3.0435;.5931,-2.3998,-1.3444;-6.2402,.4122,-1.0568;7.1825,-.193,.3208;-4.052,3.1335,-.9121;3.1045,3.4027,.9228;4.2035,-2.602,-.1136;5.0451,1.8916,1.8055;-5.2641,-3.6494,-.5708;-2.6783,-4.7019,-.1045;-.6931,-2.0359,4.4718;1.5842,-1.092,-2.4886;6.2449,.1098,-1.4195;-4.2516,.0906,-1.5814;-5.2412,-1.2096,-1.8964;1.1764,-2.9887,.532;-.3599,-3.6037,-.0013;-.7268,-3.5999,-2.3379;-.2648,-2.1801,-3.2005;7.9479,-.6211,2.1608;6.3882,-1.2743,1.8688;9.2213,-.0155,.275;8.3948,.7588,-1.0278;-1.4707,1.1822,1.2758;1.8344,1.2543,-1.3873;-.6577,.4261,-1.4725;2.1232,-1.1782,.4354;2.6826,1.1344,1.5302;3.911,-.4812,-1.9442;-.506,3.6471,.3905;4.3421,1.869,-.9293;4.6388,-.4683,1.017;-4.1633,.6616,1.2297;-5.4199,-1.4109,.6397;-2.9434,-2.1052,-1.0359;-3.9124,-3.4997,1.4913;-1.4363,-1.7375,1.1355;-1.8062,5.4239,-.7731;-.3404,5.036,-1.6872;-1.9151,4.4062,-2.2282;-2.4597,3.4059,2.0258;-1.4543,-3.587,2.8782;-2.7779,-2.711,3.6821;-7.071,-.1928,-.6987;-6.01,1.2056,-.349;-6.4727,.8377,-2.0316; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 3 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 R77 R78 R79 R80 R81 R82 R83 R84 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 37 37 39 39 39 21 23 23 27 20 30 30 34 22 41 25 42 26 43 28 44 32 45 33 46 36 37 47 24 38 48 29 40 49 31 39 50 51 38 52 53 38 54 55 40 56 57 40 58 59 22 23 60 24 25 61 27 36 62 26 63 28 64 29 65 35 66 29 67 68 31 69 32 70 33 71 34 72 37 73 74 75 76 77 78 79 80 81 82 1.4277 1.4182 1.4024 1.4401 1.4148 1.4144 1.3977 1.442 1.4076 0.9758 1.4151 0.9702 1.4104 0.9688 1.4209 0.97 1.4196 0.9708 1.4276 0.9694 1.2169 1.4208 0.9664 1.4638 1.3418 1.0126 1.4635 1.3424 1.0128 1.509 1.5011 1.031 1.0282 1.3332 1.007 1.0214 1.3415 1.009 1.0089 1.3381 1.0092 1.0082 1.3343 1.009 1.0089 1.5605 1.5459 1.0948 1.5488 1.5309 1.0957 1.563 1.5175 1.094 1.5522 1.0928 1.5353 1.1039 1.5443 1.0975 1.5138 1.0989 1.5416 1.0961 1.0943 1.5365 1.0941 1.5361 1.0919 1.5351 1.0942 1.5384 1.1003 1.5189 1.0949 1.094 1.0927 1.0917 1.1042 1.0982 1.0996 1.0884 1.0878 1.0887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A144 A145 A146 A147 A148 A149 A150 A151 A152 21 23 20 30 22 25 26 28 32 33 37 24 24 38 29 29 40 31 31 31 39 39 50 38 38 52 38 38 54 40 40 56 40 40 58 3 3 3 22 22 23 1 1 1 24 24 25 5 5 5 20 20 27 1 1 1 2 2 20 13 13 13 21 21 26 6 6 6 21 21 28 7 7 7 24 24 29 2 2 2 22 22 35 8 8 8 25 25 29 14 14 14 26 26 28 3 3 3 4 4 31 15 15 15 30 30 32 9 9 9 31 31 33 10 10 10 32 32 34 4 4 4 33 33 37 27 27 27 74 74 75 11 11 22 12 12 12 34 34 78 13 13 16 15 15 15 80 80 81 14 14 18 1 2 3 4 5 6 7 8 9 10 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 23 27 30 34 41 42 43 44 45 46 47 38 48 48 40 49 49 39 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 22 23 60 23 60 60 24 25 61 25 61 61 20 27 36 27 36 36 2 20 62 20 62 62 21 26 63 26 63 63 21 28 64 28 64 64 24 29 65 29 65 65 22 35 66 35 66 66 25 29 67 29 67 67 26 28 68 28 68 68 4 31 69 31 69 69 30 32 70 32 70 70 31 33 71 33 71 71 32 34 72 34 72 72 33 37 73 37 73 73 74 75 76 75 76 76 22 77 77 34 78 79 78 79 79 16 17 17 80 81 82 81 82 82 18 19 19 117.0418 109.1932 117.9824 115.65 105.4688 105.975 109.4148 109.1468 109.4489 107.9649 107.6267 128.6203 115.7264 115.6523 126.5237 115.741 115.5236 116.0527 107.1468 106.9838 109.1747 109.3526 107.827 121.8494 119.4961 117.9953 119.9677 121.4476 117.4168 119.8834 120.9922 116.555 121.1306 121.2449 117.6242 113.9469 108.1114 110.594 103.9007 111.1468 108.7795 109.0827 107.4129 110.2042 111.2065 110.5815 108.3009 109.687 112.7707 109.6331 99.7619 113.839 110.9055 113.6245 106.0676 110.6359 107.1356 107.564 111.8282 110.202 108.8562 108.3513 113.4309 106.7099 109.1585 108.2587 109.8218 110.4788 111.7616 107.7286 108.7747 112.0251 112.6756 104.7959 111.3106 107.6853 107.9286 102.6751 109.3241 108.9713 115.3727 109.2979 110.7806 110.5877 112.5451 104.6747 111.5733 108.2848 108.8471 109.4664 110.6622 108.496 111.0947 108.4769 108.5748 114.0893 103.6099 111.6581 110.0334 105.1784 112.4744 110.3996 108.459 107.6549 109.2367 109.8134 111.2585 111.7358 112.9636 104.8966 110.5735 108.7115 107.6414 110.0315 107.2569 109.9781 111.162 109.038 109.3563 110.6341 107.0427 109.0216 112.4287 108.8323 108.8108 110.4601 109.7381 110.3536 108.1224 108.9619 109.1592 120.6104 121.9893 117.3836 107.9492 111.8496 111.8583 108.1854 108.7894 108.1079 123.2231 118.5697 118.1984 108.7046 109.0466 107.9073 110.6644 110.4102 110.0417 121.2266 119.1476 119.6242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 23 23 23 21 21 21 27 27 27 23 23 23 30 30 30 20 20 20 34 34 34 30 30 30 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 38 38 38 48 48 48 24 24 48 48 40 40 40 49 49 49 29 29 49 49 39 39 39 50 50 50 51 51 51 31 31 31 50 50 50 51 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 3 3 3 23 23 23 60 60 60 3 3 3 22 22 22 60 60 60 1 1 1 25 25 25 61 61 61 1 1 1 24 24 24 61 61 61 5 5 5 20 20 20 36 36 36 5 5 20 20 27 27 13 13 13 21 21 21 63 63 63 6 6 6 21 21 21 64 64 64 7 7 7 24 24 24 65 65 65 2 2 2 22 22 22 66 66 66 8 8 8 25 25 25 67 67 67 3 3 3 4 4 4 69 69 69 15 15 15 30 30 30 70 70 70 9 9 9 31 31 31 71 71 71 10 10 10 32 32 32 72 72 72 4 4 4 33 33 33 73 73 73 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 13 13 13 13 14 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 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 28 28 28 28 28 28 28 28 28 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 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 21 21 21 23 23 23 23 23 23 27 27 27 20 20 20 30 30 30 30 30 30 34 34 34 22 22 22 25 25 25 26 26 26 28 28 28 32 32 32 33 33 33 37 37 37 24 24 24 24 24 24 38 38 38 38 29 29 29 29 29 29 40 40 40 40 31 31 31 31 31 31 31 31 31 39 39 39 39 39 39 39 39 39 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 24 25 61 2 20 62 1 20 62 22 35 66 22 23 60 4 31 69 3 31 69 33 37 73 20 27 36 21 28 64 24 29 65 25 29 67 31 33 71 32 34 72 34 78 79 21 26 63 21 26 63 16 17 16 17 26 28 68 26 28 68 18 19 18 19 30 32 70 30 32 70 30 32 70 80 81 82 80 81 82 80 81 82 13 17 13 17 13 16 13 16 14 19 14 19 14 18 14 18 5 27 36 5 27 36 5 27 36 1 2 62 1 2 62 1 2 62 13 26 63 13 26 63 13 26 63 6 28 64 6 28 64 6 28 64 2 35 66 2 35 66 2 35 66 11 77 11 77 11 77 7 29 65 7 29 65 7 29 65 8 29 67 8 29 67 8 29 67 14 28 68 14 28 68 14 28 68 74 75 76 74 75 76 74 75 76 14 26 68 14 26 68 14 26 68 15 32 70 15 32 70 15 32 70 9 33 71 9 33 71 9 33 71 10 34 72 10 34 72 10 34 72 4 37 73 4 37 73 4 37 73 12 78 79 12 78 79 12 78 79 -108.0766 131.2832 13.5028 -57.9254 -175.3537 63.1842 -96.2339 20.5726 140.9514 -39.1695 -162.1461 76.648 -83.7496 161.3004 42.3057 -73.1621 167.212 45.9245 -54.7541 61.183 -177.45 -57.1727 -179.9819 62.475 140.8401 -108.9482 15.1505 -168.07 -45.8 74.1876 -71.0233 55.4106 172.5025 63.1134 -62.4226 179.5248 -65.524 59.9119 176.8679 -55.7641 -176.8031 64.3666 178.567 -62.529 58.9142 -113.3665 121.6453 3.0472 67.0057 -57.9824 -176.5805 -11.7689 167.1354 167.8591 -13.2366 -143.7489 93.4811 -25.5403 54.0126 -68.7574 172.2213 25.1768 -155.2877 -172.5514 6.9841 -83.9701 156.3787 35.8894 38.2679 -81.3833 158.1275 153.6865 34.0352 -86.454 -60.6475 60.0854 179.5949 178.1917 -61.0754 58.4341 60.4379 -178.8292 -59.3197 -10.3107 170.7812 160.1954 -18.7128 163.1115 -17.9285 -4.2184 174.7416 -175.5577 4.9089 23.2418 -156.2915 -165.059 14.4841 15.1358 -165.3211 -26.8006 -145.3991 96.4456 90.6072 -27.9913 -146.1466 -152.5648 88.8367 -29.3185 -110.3535 127.9644 10.34 128.2553 6.5732 -111.0512 9.7857 -111.8964 130.4792 67.8833 -169.7864 -49.5514 -173.83 -51.4997 68.7353 -53.4669 68.8633 -170.9016 -65.8644 173.0595 53.6241 174.8468 53.7708 -65.6646 53.1457 -67.9304 172.6343 -76.076 42.7432 168.342 40.2158 159.035 -75.3662 160.5287 -80.6521 44.9467 -5.7829 175.675 -129.0585 52.3994 119.3977 -59.1444 -58.3407 174.4885 56.3763 178.5856 51.4147 -66.6975 59.7494 -67.4215 174.4663 56.6791 -177.2391 -57.4705 176.8437 -57.0745 62.6941 -64.3401 61.7417 -178.4897 57.4489 179.9614 -60.7716 -175.7352 -53.2228 66.0442 -57.7698 64.7427 -175.9903 -177.6218 -58.5057 61.8261 67.313 -173.5709 -53.2391 -57.5195 61.5965 -178.0716 -56.6385 -178.4565 62.3351 178.3627 56.5447 -62.6636 58.9266 -62.8914 177.9003 -54.8463 64.3342 -173.3961 -177.2091 -58.0286 64.2411 65.8908 -174.9288 -52.6591 -58.6631 174.5914 56.6286 -179.0399 54.2147 -63.7482 59.5624 -67.183 174.8541 64.093 -177.2392 -56.6051 -169.8462 -51.1785 69.4557 -51.2306 67.4372 -171.9287 170.6589 -69.7222 50.8974 50.3359 169.9549 -69.4256 -70.1104 49.5086 170.1282 -70.0887 168.7001 51.4854 168.2244 47.0132 -70.2015 47.5925 -73.6187 169.1666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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. 0.00111 0.00143 0.00189 0.00211 0.00223 0.00227 0.00239 0.00287 0.00304 0.00308 0.00320 0.00333 0.00364 0.00419 0.00439 0.00545 0.00559 0.00593 0.00639 0.00657 0.00684 0.00743 0.00775 0.00779 0.00839 0.00854 0.00901 0.01021 0.01055 0.01094 0.01447 0.01500 0.01607 0.01809 0.01967 0.02117 0.02132 0.02386 0.02840 0.03024 0.03131 0.03315 0.03631 0.03724 0.03779 0.03983 0.04035 0.04079 0.04160 0.04193 0.04286 0.04352 0.04370 0.04476 0.04558 0.04601 0.04746 0.04771 0.04863 0.04926 0.04974 0.05023 0.05102 0.05108 0.05150 0.05264 0.05319 0.05359 0.05428 0.05612 0.05662 0.05679 0.05856 0.06033 0.06084 0.06130 0.06199 0.06270 0.06353 0.06584 0.06640 0.06761 0.06836 0.06990 0.07051 0.07070 0.07201 0.07322 0.07554 0.07884 0.08394 0.08486 0.08839 0.09402 0.09765 0.10153 0.10252 0.10484 0.10583 0.10981 0.11005 0.11189 0.11496 0.11695 0.11892 0.12008 0.12564 0.12688 0.12722 0.12820 0.13240 0.13317 0.13390 0.13771 0.13874 0.14207 0.14233 0.14469 0.14880 0.15090 0.15468 0.15904 0.15998 0.16248 0.16388 0.16547 0.16669 0.17006 0.17176 0.17298 0.17466 0.17632 0.17909 0.18170 0.18415 0.18900 0.19045 0.19197 0.19288 0.19644 0.20085 0.20169 0.20429 0.20629 0.20807 0.21419 0.21919 0.22017 0.22336 0.22867 0.23088 0.23702 0.24036 0.24344 0.24479 0.25844 0.25959 0.26143 0.26361 0.26498 0.26695 0.26823 0.27567 0.28039 0.28468 0.28704 0.29066 0.29493 0.30401 0.30881 0.31022 0.31215 0.31373 0.31437 0.31647 0.32156 0.32247 0.32394 0.32689 0.32775 0.32814 0.32933 0.33157 0.33254 0.33288 0.33712 0.33844 0.34054 0.34110 0.34238 0.34261 0.34442 0.34529 0.34743 0.35105 0.35188 0.35541 0.35588 0.35754 0.36226 0.36743 0.37117 0.37705 0.38417 0.38620 0.38932 0.39117 0.39312 0.39797 0.40692 0.40773 0.41514 0.41761 0.45100 0.45951 0.46351 0.46443 0.47779 0.47876 0.47916 0.48227 0.48270 0.48353 0.48905 0.49064 0.50997 0.51092 0.51190 0.51342 0.51467 0.51699 0.52472 0.52563 0.53375 0.55967 0.64844 0.65105 0.85630 0.88037 1.80778 Angle between quadratic step and forces= 77.71 degrees. 1 2 0.00001521 0.00000000 0.00000000 0.00000000 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 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 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 2.69789 2.68005 2.65022 2.72146 2.67367 2.67274 2.64126 2.72500 2.65995 1.84395 2.67424 1.83341 2.66530 1.83068 2.68504 1.83302 2.68272 1.83446 2.69768 1.83191 2.29964 2.68488 1.82621 2.76616 2.53557 1.91349 2.76568 2.53686 1.91391 2.85151 2.83668 1.94830 1.94299 2.51930 1.90288 1.93021 2.53498 1.90674 1.90652 2.52861 1.90715 1.90514 2.52138 1.90673 1.90648 2.94897 2.92126 2.06894 2.92689 2.89296 2.07050 2.95357 2.86772 2.06737 2.93316 2.06516 2.90131 2.08599 2.91831 2.07405 2.86076 2.07663 2.91313 2.07124 2.06794 2.90348 2.06751 2.90285 2.06335 2.90092 2.06774 2.90718 2.07918 2.87036 2.06906 2.06739 2.06500 2.06309 2.08660 2.07528 2.07792 2.05674 2.05572 2.05733 2.04277 1.90578 2.05918 2.01847 1.84078 1.84961 1.90965 1.90497 1.91024 1.88434 1.87844 2.24485 2.01981 2.01851 2.20826 2.02006 2.01627 2.02550 1.87006 1.86722 1.90546 1.90856 1.88194 2.12667 2.08560 2.05941 2.09383 2.11966 2.04931 2.09236 2.11171 2.03427 2.11413 2.11612 2.05293 1.98875 1.88690 1.93023 1.81341 1.93988 1.89856 1.90385 1.87471 1.92343 1.94092 1.93001 1.89021 1.91440 1.96822 1.91346 1.74117 1.98686 1.93567 1.98312 1.85123 1.93096 1.86987 1.87735 1.95177 1.92339 1.89990 1.89109 1.97974 1.86244 1.90518 1.88947 1.91675 1.92822 1.95061 1.88022 1.89848 1.95521 1.96656 1.82903 1.94274 1.87946 1.88371 1.79202 1.90807 1.90191 2.01363 1.90761 1.93349 1.93012 1.96428 1.82692 1.94732 1.88993 1.89974 1.91055 1.93142 1.89361 1.93897 1.89328 1.89499 1.99123 1.80833 1.94880 1.92044 1.83571 1.96305 1.92684 1.89297 1.87893 1.90654 1.91660 1.94183 1.95016 1.97159 1.83079 1.92987 1.89737 1.87870 1.92041 1.87199 1.91948 1.94014 1.90307 1.90863 1.93093 1.86825 1.90279 1.96225 1.89948 1.89911 1.92789 1.91529 1.92603 1.88709 1.90174 1.90519 2.10505 2.12911 2.04873 1.88407 1.95214 1.95230 1.88819 1.89873 1.88684 2.15065 2.06943 2.06295 1.89725 1.90322 1.88334 1.93146 1.92702 1.92059 2.11580 2.07952 2.08784 -1.88629 2.29132 0.23567 -1.01099 -3.06050 1.10277 -1.67960 0.35906 2.46007 -0.68364 -2.82998 1.33776 -1.46171 2.81522 0.73837 -1.27692 2.91840 0.80153 -0.95564 1.06784 -3.09709 -0.99785 -3.14128 1.09039 2.45812 -1.90150 0.26443 -2.93337 -0.79936 1.29482 -1.23959 0.96710 3.01074 1.10154 -1.08948 3.13330 -1.14361 1.04566 3.08693 -0.97327 -3.08580 1.12341 3.11658 -1.09134 1.02825 -1.97862 2.12311 0.05318 1.16947 -1.01198 -3.08191 -0.20541 2.91706 2.92969 -0.23102 -2.50889 1.63155 -0.44576 0.94270 -1.20004 3.00583 0.43942 -2.71028 -3.01159 0.12190 -1.46555 2.72932 0.62639 0.66790 -1.42041 2.75984 2.68233 0.59403 -1.50891 -1.05850 1.04869 3.13452 3.11003 -1.06597 1.01987 1.05484 -3.12116 -1.03532 -0.17995 2.98069 2.79594 -0.32660 2.84683 -0.31291 -0.07362 3.04982 -3.06406 0.08568 0.40565 -2.72780 -2.88082 0.25279 0.26417 -2.88540 -0.46776 -2.53769 1.68329 1.58139 -0.48854 -2.55074 -2.66276 1.55049 -0.51170 -1.92603 2.23340 0.18047 2.23848 0.11472 -1.93821 0.17079 -1.95296 2.27729 1.18479 -2.96333 -0.86483 -3.03391 -0.89884 1.19966 -0.93317 1.20189 -2.98280 -1.14955 3.02046 0.93592 3.05165 0.93848 -1.14606 0.92757 -1.18561 3.01304 -1.32778 0.74601 2.93812 0.70190 2.77568 -1.31539 2.80175 -1.40764 0.78447 -0.10093 3.06611 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0.0451712 1 -2111.09357378 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111 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 249 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 246 vectors produced by pass 0 Test12= 1.02D-13 1.00D-09 XBig12= 2.09D+02 2.73D+00. AX will form 72 AO Fock derivatives at one time. 246 vectors produced by pass 1 Test12= 1.02D-13 1.00D-09 XBig12= 2.50D+01 1.35D+00. 246 vectors produced by pass 2 Test12= 1.02D-13 1.00D-09 XBig12= 2.10D-01 3.51D-02. 246 vectors produced by pass 3 Test12= 1.02D-13 1.00D-09 XBig12= 1.25D-03 2.78D-03. 246 vectors produced by pass 4 Test12= 1.02D-13 1.00D-09 XBig12= 2.30D-06 9.35D-05. 147 vectors produced by pass 5 Test12= 1.02D-13 1.00D-09 XBig12= 2.05D-09 2.96D-06. 10 vectors produced by pass 6 Test12= 1.02D-13 1.00D-09 XBig12= 1.68D-12 6.81D-08. 3 vectors produced by pass 7 Test12= 1.02D-13 1.00D-09 XBig12= 1.53D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1390 with 249 vectors. Isotropic polarizability for W= 0.000000 380.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.25924 0.27153 0.27733 0.27810 0.28067 0.28958 0.29039 0.29427 0.30178 0.31217 0.32818 0.33401 0.35216 0.36318 0.37554 0.39043 0.45125 0.45565 0.46749 0.47155 0.47823 0.48522 0.49021 0.49571 0.49831 0.49879 0.50390 0.50638 0.51035 0.51734 0.52214 0.52522 0.52679 0.52751 0.53133 0.53800 0.54186 0.54527 0.55233 0.55464 0.56058 0.56448 0.57126 0.57428 0.57967 0.58335 0.59111 0.59327 0.59755 0.60168 0.60933 0.61732 0.62069 0.62254 0.62593 0.62961 0.63355 0.63706 0.64371 0.64496 0.65128 0.65256 0.65806 0.66061 0.66631 0.67183 0.67459 0.67707 0.68714 0.69337 0.69579 0.70095 0.70287 0.71098 0.71623 0.72070 0.72473 0.73126 0.73852 0.74333 0.74966 0.75122 0.75358 0.76025 0.76503 0.76564 0.77410 0.77555 0.77885 0.78437 0.78788 0.78924 0.79267 0.79694 0.79987 0.80442 0.80602 0.80984 0.81289 0.81520 0.81733 0.82457 0.82692 0.82924 0.83497 0.83966 0.84316 0.84850 0.84910 0.85002 0.85419 0.85980 0.86309 0.86580 0.86840 0.87089 0.87351 0.87703 0.88074 0.88662 0.89019 0.89171 0.89991 0.90231 0.90475 0.90637 0.91290 0.92186 0.92728 0.93284 0.94014 0.94570 0.94838 0.95903 0.96006 0.96577 0.97023 0.97562 0.97620 0.98196 0.98687 0.99503 1.00130 1.00533 1.01532 1.02192 1.03329 1.04198 1.04495 1.05140 1.06149 1.06731 1.06975 1.07368 1.07681 1.08338 1.09256 1.09862 1.10505 1.10930 1.12098 1.12640 1.13075 1.13604 1.14552 1.14891 1.15671 1.15987 1.17214 1.17436 1.18743 1.18969 1.19051 1.19928 1.20985 1.21550 1.21951 1.22661 1.23592 1.24301 1.24481 1.25252 1.25601 1.26122 1.27039 1.27803 1.28343 1.28805 1.29783 1.30107 1.31149 1.32133 1.33100 1.33615 1.34539 1.35391 1.36272 1.37277 1.37659 1.38355 1.39947 1.40224 1.40564 1.40888 1.41422 1.41960 1.42299 1.43084 1.43771 1.44206 1.44688 1.46007 1.46704 1.47639 1.48014 1.48701 1.48822 1.50278 1.50739 1.51772 1.51959 1.52515 1.53556 1.53726 1.55022 1.55692 1.56511 1.57033 1.57286 1.57731 1.58469 1.59163 1.60436 1.60521 1.61432 1.61491 1.61916 1.62254 1.62502 1.63675 1.64213 1.64872 1.65363 1.66090 1.67175 1.68516 1.68662 1.69897 1.70065 1.70913 1.72232 1.72943 1.73694 1.73901 1.74495 1.75171 1.75570 1.76417 1.77091 1.77455 1.78110 1.78947 1.79804 1.80012 1.80683 1.80975 1.81049 1.81780 1.82055 1.82444 1.83699 1.83958 1.84340 1.84785 1.85323 1.85641 1.86763 1.86950 1.87379 1.87572 1.88346 1.88516 1.88657 1.88735 1.89036 1.89851 1.90550 1.90728 1.92783 1.93409 1.93873 1.94339 1.94591 1.94988 1.95330 1.96200 1.96505 1.96645 1.96877 1.97189 1.98100 1.98416 1.99067 1.99628 1.99980 2.00044 2.00542 2.01078 2.01359 2.01765 2.02182 2.02490 2.02768 2.03803 2.04182 2.04419 2.04762 2.04916 2.05450 2.06082 2.06187 2.06394 2.07518 2.08011 2.08609 2.08993 2.09193 2.09610 2.10361 2.10569 2.10911 2.11301 2.11689 2.12518 2.13252 2.13537 2.13992 2.14526 2.14837 2.15218 2.15797 2.17038 2.18312 2.18904 2.19252 2.19700 2.20708 2.21430 2.21664 2.22050 2.22486 2.22837 2.23835 2.24849 2.25701 2.26532 2.27589 2.27878 2.28116 2.29092 2.30640 2.31002 2.31162 2.31994 2.32446 2.32935 2.33889 2.34395 2.35139 2.35845 2.36060 2.36338 2.36654 2.37666 2.38087 2.38714 2.39464 2.40666 2.40764 2.41411 2.41866 2.42721 2.43329 2.44390 2.44470 2.45194 2.45822 2.46579 2.46905 2.47314 2.47700 2.48359 2.48518 2.49589 2.50281 2.51187 2.51578 2.52243 2.52882 2.53169 2.53510 2.53700 2.54199 2.55001 2.55442 2.56082 2.56857 2.57552 2.58132 2.58624 2.58721 2.58946 2.59935 2.60365 2.60946 2.61438 2.61900 2.62742 2.63338 2.63687 2.63751 2.64335 2.64757 2.65229 2.65883 2.66045 2.66312 2.66352 2.66774 2.67366 2.67466 2.68323 2.69259 2.69667 2.70180 2.70283 2.70863 2.71310 2.71869 2.72158 2.73136 2.74251 2.74369 2.74792 2.75649 2.76393 2.76831 2.77475 2.77840 2.78218 2.78854 2.79564 2.79751 2.81322 2.81630 2.82000 2.82612 2.83164 2.83550 2.83747 2.85150 2.85736 2.86654 2.87145 2.87403 2.87577 2.88208 2.88627 2.89334 2.89618 2.89742 2.90193 2.90489 2.90871 2.91377 2.91920 2.93253 2.93897 2.94419 2.95562 2.96000 2.97080 2.97385 2.99386 2.99665 3.00345 3.01005 3.02136 3.02525 3.03677 3.04018 3.05005 3.05808 3.08678 3.09133 3.10112 3.10983 3.11953 3.14736 3.17849 3.17999 3.19506 3.20565 3.21963 3.23218 3.24551 3.25605 3.26559 3.26880 3.27129 3.28475 3.29536 3.31355 3.33968 3.34256 3.34679 3.35681 3.36519 3.36634 3.37099 3.39279 3.40524 3.41670 3.42569 3.43260 3.44095 3.44572 3.44823 3.44875 3.45528 3.46381 3.47439 3.49203 3.50154 3.50830 3.50938 3.52072 3.53346 3.54197 3.54651 3.61241 3.61398 3.69558 3.71373 3.86420 3.90060 3.92559 3.94884 3.96448 3.97547 4.03120 4.05278 4.05809 4.08567 4.12652 4.13033 4.17975 4.19408 4.22245 4.22977 4.24655 4.28404 4.29677 4.37306 4.39016 4.40536 4.42390 4.43204 4.43961 4.48197 4.48948 4.53709 4.55371 4.57979 4.59794 4.63041 4.68623 4.71550 4.76858 4.77880 4.78406 4.82099 4.85972 5.00297 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 74 75 76 77 78 79 80 81 82 O O O O O O 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 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 -0.540384 -0.515746 -0.530454 -0.510528 -0.585979 -0.567025 -0.554748 -0.566267 -0.561192 -0.562003 -0.435451 -0.572735 -0.525674 -0.512646 -0.483128 -0.623731 -0.612519 -0.604477 -0.605987 0.118925 0.174457 0.172121 0.433300 0.001197 0.158844 0.182434 0.165425 0.166342 -0.027474 0.405596 -0.028843 0.125828 0.138255 0.150299 -0.339454 0.302668 0.051913 0.789500 -0.214349 0.798265 0.340575 0.330571 0.336961 0.337602 0.346337 0.351353 0.336138 0.323364 0.321871 0.366970 0.369399 0.326959 0.339451 0.333284 0.334492 0.336850 0.335027 0.336985 0.336324 0.156913 0.138102 0.119710 0.150371 0.109550 0.144642 0.125637 0.138099 0.146860 0.144087 0.191844 0.154549 0.131244 0.124060 0.128646 0.133164 0.130761 0.139323 0.117329 0.112472 0.193630 0.183376 0.190537 3.00000 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 38 39 40 O O O O O O 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 -0.540384 -0.515746 -0.530454 -0.510528 -0.245404 -0.236454 -0.217786 -0.228665 -0.214855 -0.210650 -0.435451 -0.236597 -0.202309 -0.190775 0.253241 0.042680 0.055257 0.067400 0.067322 0.275839 0.312559 0.172121 0.553010 0.151568 0.268394 0.327076 0.291063 0.304441 0.119386 0.549683 0.163001 0.280377 0.269500 0.274359 0.053118 0.441992 0.281714 0.789500 0.353194 0.798265 3.00000 422.318 8.710 369.296 21.787 -12.139 349.883 436.522 8.087 393.253 14.046 -13.214 408.297 -12.2035 -0.0009 -0.0005 0.0004 5.4608 7.2601 22.6738 23.2524 27.5578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2030 22.8475 27.0628 35.0524 44.4899 48.3912 57.5731 63.5186 66.7470 73.1567 74.7351 78.1748 82.8866 87.5785 90.2127 95.9773 101.0450 112.0659 118.0090 127.1439 133.8835 152.7420 167.6726 184.5913 190.0682 195.2609 205.1176 211.0143 224.3796 231.9860 233.0287 242.1415 247.3306 249.5355 258.2491 260.2938 263.4365 273.7665 284.5685 288.9987 299.9083 306.2514 307.0374 307.8814 314.0265 332.5928 337.5930 342.2020 350.6791 359.3161 367.8355 376.8876 385.3917 390.0700 391.8083 403.0297 410.0021 414.7128 426.1894 434.6485 451.1626 459.2123 464.6703 473.2646 481.1001 486.4154 493.6716 503.5092 518.2868 529.8917 540.2009 555.9021 564.4533 575.6865 586.3596 587.8611 592.6383 597.2363 619.6799 626.7231 635.7671 647.9641 656.1547 666.1506 675.2972 699.5418 714.0965 721.7162 734.4759 762.8389 783.8532 835.2653 853.7031 870.4438 878.1474 890.7780 934.7143 943.5535 969.8507 974.4881 994.1949 1004.6627 1010.3226 1012.7546 1019.2019 1025.5081 1040.8547 1047.0834 1051.4584 1051.8783 1053.5189 1054.6558 1061.5530 1070.0369 1079.2148 1082.9681 1084.9889 1088.2245 1092.8361 1105.1483 1109.6013 1110.7481 1113.8495 1116.1153 1121.8638 1124.7491 1129.3588 1134.6182 1135.4637 1143.1448 1146.4198 1155.9328 1167.1248 1170.7609 1177.1447 1178.3875 1191.4938 1192.5766 1196.8299 1204.7337 1211.0470 1228.9789 1252.1682 1263.9044 1268.1661 1282.9946 1287.6727 1291.5153 1296.9986 1305.1064 1318.5597 1341.8032 1342.1321 1344.6297 1347.5346 1350.2891 1365.5977 1376.7918 1379.4892 1380.0792 1384.6103 1386.2723 1400.8348 1400.9151 1406.9828 1411.2921 1416.0219 1419.6590 1421.4744 1428.2305 1429.0685 1429.6822 1430.6652 1434.8690 1439.2456 1444.9886 1449.6614 1456.5971 1461.9582 1477.5005 1478.6986 1479.3781 1489.3568 1490.0519 1502.2100 1507.7682 1516.1799 1522.1547 1606.0469 1618.8012 1637.0321 1648.7986 1657.3713 1681.5676 1684.5563 1701.9020 1708.2811 1784.4145 2975.0899 3007.9249 3010.1111 3014.1623 3034.9292 3055.2560 3056.0519 3064.6424 3070.6600 3075.6933 3085.9600 3089.0045 3089.1775 3089.9520 3092.7479 3106.1214 3110.0883 3111.2178 3130.7910 3137.9395 3155.6865 3210.0738 3218.8642 3357.0052 3426.9373 3429.1426 3602.3034 3603.8629 3610.7916 3613.0394 3619.0427 3661.4902 3712.7204 3731.2517 3732.5716 3733.7115 3762.5658 3763.8684 3770.4269 3782.3573 3786.4061 3821.1363 5.8746 5.5980 5.6322 6.1431 6.1559 5.3236 5.0519 5.7504 5.5826 4.5755 3.7158 5.3897 4.3536 5.5090 4.7670 6.5153 5.6643 4.6201 3.7142 5.0835 4.8324 5.3576 4.6424 2.9252 2.3949 2.6301 2.0339 1.7826 1.8017 2.1483 2.4238 2.9660 3.1243 2.4766 2.7828 2.7283 1.9150 3.4554 4.2627 3.0320 3.7731 3.3279 1.7821 2.3359 3.9518 3.5095 2.6709 1.8508 3.5769 1.5562 2.4598 1.4013 1.6215 3.4233 5.4347 3.9732 2.5113 2.9586 2.4244 1.3359 2.5371 1.8276 1.2253 1.7151 1.4302 3.4948 1.6083 1.1484 2.3244 2.9727 4.8642 2.0605 1.4346 2.0751 1.7311 2.5459 2.0980 2.8734 2.4999 2.2043 2.1968 3.4042 3.4097 3.6072 3.5026 4.1760 5.4372 4.8986 1.1712 4.6364 4.2434 4.2386 2.2739 1.8167 3.1571 2.4273 3.7732 2.5754 4.7905 4.3389 4.4323 3.3476 3.9173 3.2424 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