Gaussian 16 GINC-GECKO STUDENT NEW-compound opt6-31G** ES64L-G16RevA.03 2-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 81 81 (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 548.3316999999997 1 1 AuxInfo=1/0/N: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;11;13;14;15;1;2;3;5;6;7;8;9;10;4;12;16;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/rA:81nO0O0O0H0O0O0O0O0O0O0N0H0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.192,-.842,1.828;-1.921,3.635,-2.142;-2.715,1.005,3.071;-2.305,1.846,3.65;-1.395,-1.622,2.175;.15,1.357,2.542;-2.439,-2.571,-2.388;2.54,1.82,1.564;-.959,-4.318,-.414;8.459,.589,-.852;-5.004,-1.879,-.817;-4.736,-2.33,.172;.515,-2.576,.05;2.863,-2.488,.315;5.575,-1.585,-.119;5.876,-2.318,-.91;-3.618,.147,-.329;-2.344,2.348,-.127;-2.662,1.152,-1.041;-3.106,-.325,1.058;-3.891,-1.044,-1.263;-1.535,3.514,-.769;-1.679,1.785,1.09;-2.533,.85,1.867;-2.062,-1.424,.976;-.023,3.345,-.628;-2.681,-1.952,-1.35;-.384,1.929,1.404;-1.817,-2.143,-.14;.521,2.612,.452;-1.921,4.847,-.098;.845,3.981,-1.538;-6.21,-1.07,-.646;-5.243,-2.96,-1.77;1.92,2.506,.557;-.727,-3.134,-.186;2.227,3.873,-1.407;2.763,3.132,-.362;1.725,-3.367,.053;3.233,-1.739,-.891;4.011,-3.256,.813;4.426,-.817,-.617;5.205,-2.336,1.087;6.711,-.705,.145;7.372,-.277,-1.155;-4.537,.724,-.172;-3.317,2.766,.174;-3.157,1.501,-1.956;-1.733,.659,-1.354;-4.086,-.653,-2.272;-2.995,5.043,-.198;-1.414,5.693,-.577;-1.668,4.862,.968;-3.836,-1.216,2.653;-2.875,3.821,-2.172;.446,4.574,-2.357;-6.17,-.424,.235;-6.434,-.462,-1.53;-7.079,-1.716,-.466;-5.346,-2.601,-2.801;-4.467,-3.731,-1.728;-6.168,-3.494,-1.517;2.881,4.367,-2.118;3.844,3.055,-.274;.6,-1.581,.235;1.808,-3.919,-.891;1.6,-4.102,.857;3.505,1.89,1.466;3.479,-2.42,-1.717;2.395,-1.114,-1.225;3.744,-3.758,1.751;4.299,-4.036,.095;4.666,-.313,-1.558;4.133,-.043,.103;4.965,-1.654,1.914;6.048,-2.959,1.411;7.473,-1.231,.737;6.428,.17,.746;6.694,.277,-1.809;7.761,-1.143,-1.702;8.871,.837,-1.697; g16 /usr/local/g16/l1.exe "/home/student/Silvia/pipacycline_+1/geom/Gau-1646525.inp" -scrdir="/home/student/Silvia/pipacycline_+1/geom/" NProcShared=48 Mem=54Gb 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 R85 1 1 2 2 3 3 5 6 7 8 8 9 10 10 11 11 11 11 13 13 13 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 27 28 29 30 31 31 31 32 32 33 33 33 34 34 34 35 37 37 38 39 39 40 40 40 41 41 41 42 42 43 43 44 44 44 45 45 20 54 22 55 4 24 25 28 27 35 68 36 45 81 12 21 33 34 36 39 65 39 40 41 16 42 43 44 19 20 21 46 19 22 23 47 48 49 24 25 27 50 26 31 24 28 29 30 32 29 30 36 35 51 52 53 37 56 57 58 59 60 61 62 38 38 63 64 66 67 42 69 70 43 71 72 73 74 75 76 45 77 78 79 80 1.4281 0.9733 1.4314 0.9724 1.1003 1.2275 1.3863 1.3811 1.2325 1.3671 0.9725 1.2279 1.4224 0.9723 1.1195 1.4611 1.4622 1.4608 1.3819 1.4456 1.0156 1.4616 1.4671 1.4682 1.1196 1.469 1.4681 1.461 1.5591 1.552 1.538 1.0964 1.5385 1.5576 1.4968 1.1009 1.0973 1.0973 1.5373 1.518 1.5153 1.0995 1.5279 1.5415 1.4857 1.3403 1.35 1.4141 1.4093 1.499 1.4805 1.4739 1.4069 1.0963 1.0965 1.0957 1.3924 1.087 1.0932 1.096 1.0977 1.0966 1.0947 1.0976 1.3954 1.3887 1.085 1.0873 1.0967 1.0965 1.5325 1.0984 1.0975 1.532 1.0969 1.0986 1.0941 1.097 1.0985 1.0972 1.5199 1.099 1.0986 1.0928 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A153 A154 A155 A156 A157 A158 20 22 4 35 45 12 12 12 21 21 33 36 36 39 39 39 40 16 16 16 42 42 43 19 19 19 20 20 21 19 19 19 22 22 23 17 17 17 18 18 48 1 1 1 17 17 24 11 11 11 17 17 27 2 2 2 18 18 26 18 18 24 3 3 20 5 5 20 22 22 30 7 7 21 6 6 23 25 25 27 26 26 28 22 22 22 51 51 52 26 26 37 11 11 11 57 57 58 11 11 11 60 60 61 8 8 30 9 9 13 32 32 38 35 35 37 13 13 13 14 14 66 14 14 14 42 42 69 14 14 14 43 43 71 15 15 15 40 40 73 15 15 15 41 41 75 15 15 15 45 45 77 10 10 10 44 44 79 1 2 3 8 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 54 55 24 68 81 21 33 34 33 34 34 39 65 65 40 41 41 42 43 44 43 44 44 20 21 46 21 46 46 22 23 47 23 47 47 18 48 49 48 49 49 17 24 25 24 25 25 17 27 50 27 50 50 18 26 31 26 31 31 24 28 28 20 23 23 20 29 29 30 32 32 21 29 29 23 30 30 27 36 36 28 35 35 51 52 53 52 53 53 37 56 56 57 58 59 58 59 59 60 61 62 61 62 62 30 38 38 13 29 29 38 63 63 37 64 64 14 66 67 66 67 67 42 69 70 69 70 70 43 71 72 71 72 72 40 73 74 73 74 74 41 75 76 75 76 76 45 77 78 77 78 78 44 79 80 79 80 80 108.5414 108.079 123.8775 109.8567 107.0969 108.5131 108.482 108.5045 110.3512 110.3889 110.5346 122.1199 120.1276 117.7514 110.8571 110.7933 110.4064 108.2425 108.2527 108.2372 110.4132 110.764 110.8324 113.6951 109.3099 103.8931 111.4553 107.9744 110.2251 116.3865 106.4078 105.9564 112.7024 106.7081 108.2508 110.8875 108.0116 111.0864 109.9613 110.1047 106.6761 109.9424 106.0448 106.8587 111.1495 113.5018 108.991 113.1032 106.4602 110.3794 110.9258 108.2636 107.5786 108.5771 111.3911 106.0765 113.1494 109.7468 107.6545 113.9898 125.4055 120.0323 123.8764 121.2474 114.837 112.8043 123.4782 123.7139 120.5642 119.9997 119.3511 120.4025 120.174 119.3573 121.4757 118.9843 119.3112 119.6581 121.2067 119.1263 119.6757 118.593 121.6746 111.1132 111.1785 112.1797 105.9738 108.2097 107.9198 121.0357 120.4397 118.5235 113.0169 112.4047 110.2744 109.2483 104.1574 107.2733 112.7357 112.345 110.336 109.4652 107.2675 104.2346 122.9375 115.8645 121.1833 126.2207 120.9585 112.8208 119.6888 120.0854 120.2258 120.12 121.0348 118.8446 108.8445 109.6925 105.8361 113.4575 111.1277 107.6016 110.8867 110.9848 110.3865 109.4579 107.8314 107.171 110.8499 109.8232 110.7742 108.1557 109.8126 107.3241 110.7917 111.1501 110.8109 107.1058 109.5078 107.3416 110.8969 110.8496 109.8411 109.7065 108.0982 107.3429 110.6836 110.3754 112.2275 107.0961 110.8338 105.3747 108.7587 107.0343 108.4352 112.631 111.0291 108.7943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 54 54 54 55 55 55 4 4 68 68 81 81 81 12 12 12 33 33 33 34 34 34 12 12 12 21 21 21 34 34 34 12 12 12 21 21 21 33 33 33 39 39 65 65 36 36 36 65 65 65 40 40 40 41 41 41 39 39 39 41 41 41 39 39 39 40 40 40 16 16 16 43 43 43 44 44 44 16 16 16 42 42 42 44 44 44 16 16 16 42 42 42 43 43 43 20 20 20 21 21 21 46 46 46 19 19 19 21 21 21 46 46 46 19 19 19 20 20 20 46 46 46 22 22 22 23 23 23 47 47 47 19 19 19 23 23 23 47 47 47 19 19 22 22 47 47 1 1 17 17 25 25 1 1 17 17 24 24 11 11 17 17 50 50 2 2 18 18 31 31 2 2 2 18 18 18 26 26 26 18 18 28 28 18 18 24 24 5 5 20 20 22 22 32 32 22 22 30 30 7 7 21 21 6 6 23 23 25 25 27 27 26 26 28 28 26 26 56 56 8 8 30 30 32 32 63 63 14 14 14 69 69 69 70 70 70 14 14 14 71 71 71 72 72 72 15 15 15 77 77 77 78 78 78 1 1 1 2 2 2 3 3 8 8 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 35 35 35 35 37 37 37 37 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 44 44 44 20 20 20 22 22 22 24 24 35 35 45 45 45 21 21 21 21 21 21 21 21 21 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 36 36 36 36 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 29 29 29 29 30 30 30 30 36 36 36 36 35 35 35 35 37 37 37 37 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 45 45 45 45 45 45 45 45 45 17 24 25 18 26 31 20 23 30 38 44 79 80 17 27 50 17 27 50 17 27 50 57 58 59 57 58 59 57 58 59 60 61 62 60 61 62 60 61 62 9 29 9 29 14 66 67 14 66 67 13 66 67 13 66 67 42 69 70 42 69 70 43 71 72 43 71 72 40 73 74 40 73 74 40 73 74 41 75 76 41 75 76 41 75 76 45 77 78 45 77 78 45 77 78 18 48 49 18 48 49 18 48 49 1 24 25 1 24 25 1 24 25 11 27 50 11 27 50 11 27 50 17 48 49 17 48 49 17 48 49 2 26 31 2 26 31 2 26 31 24 28 24 28 24 28 3 23 3 23 3 23 5 29 5 29 5 29 7 29 7 29 7 29 30 32 30 32 30 32 51 52 53 51 52 53 51 52 53 3 20 3 20 6 30 6 30 27 36 27 36 28 35 28 35 37 56 37 56 25 36 25 36 26 35 26 35 9 13 9 13 8 38 8 38 38 63 38 63 37 64 37 64 35 64 35 64 15 73 74 15 73 74 15 73 74 15 75 76 15 75 76 15 75 76 10 79 80 10 79 80 10 79 80 174.1661 -65.5874 50.5781 59.8563 -174.8984 -58.0353 -179.9933 2.4023 -178.4498 0.1696 179.1999 -58.8565 58.3573 -63.3213 58.7476 175.2162 55.4143 177.4832 -66.0482 177.8937 -60.0375 56.4311 45.9811 170.2142 -70.1372 -72.7735 51.4597 171.1083 164.8327 -70.9342 48.7144 -170.3742 -46.1185 69.7222 -51.584 72.6717 -171.4875 70.7878 -164.9565 -49.1157 -0.0186 179.9438 -179.6245 0.3379 179.3198 54.6468 -61.1622 -1.0653 -125.7383 118.4527 -77.9279 44.4996 165.9041 159.1293 -78.4432 42.9613 179.9918 -58.1219 60.5546 -56.8419 65.0444 -176.2791 179.9545 -60.5912 57.7871 56.7511 176.2054 -65.4163 61.6194 -57.3436 -176.6151 -56.7105 -175.6735 65.055 -179.8669 61.1701 -58.1013 -61.6213 176.2619 57.8028 56.7023 -65.4145 176.1264 179.8189 57.7021 -60.7571 43.234 -75.153 167.6336 -75.2829 166.3301 49.1167 161.8033 43.4163 -73.7971 -53.7417 -174.2928 69.0419 -178.984 60.4649 -56.2004 63.369 -57.1822 -173.8475 159.9773 42.8726 -80.4059 -75.9331 166.9621 43.6836 45.2658 -71.839 164.8825 -166.7859 73.6805 -44.1386 66.6847 -52.8489 -170.6681 -53.1931 -172.7266 69.4542 -173.0262 -53.6385 63.6236 60.4464 179.8342 -62.9037 -54.6251 64.7627 -177.9752 34.2992 -89.9071 149.833 157.6222 33.4159 -86.844 -83.6911 152.1027 31.8428 -61.9448 109.3267 169.3442 -19.3842 51.5622 -137.1663 19.9678 -162.2889 139.426 -42.8307 -94.7477 82.9956 -72.5495 106.7891 166.0912 -14.5703 41.6374 -139.024 88.353 -88.6926 -148.2095 34.7449 -29.9742 152.9802 -150.0541 33.3193 -27.3982 155.9753 94.0474 -82.5792 58.6358 -59.1375 179.9124 -58.475 -176.2483 62.8015 177.9803 60.207 -60.7432 -127.2925 54.899 60.9214 -116.8871 -179.0673 -4.6205 -8.2825 166.1642 173.9053 -5.002 -5.3637 175.729 4.0015 -178.6908 -179.3502 -2.0425 178.146 -1.469 1.4785 -178.1365 177.6139 -3.456 -5.3336 173.5965 -172.1228 10.655 13.2911 -163.9311 119.957 -60.0076 -58.956 121.0794 179.9848 1.4369 -2.7638 178.6882 -0.2354 179.8416 179.3868 -0.5362 -178.8521 0.8648 -0.2064 179.5105 -0.4097 179.8673 179.5132 -0.2098 57.0655 178.4422 -65.4613 -65.7094 55.6673 171.7638 178.0239 -60.5994 55.4971 -56.9528 65.8283 -177.4169 -177.403 -54.6219 62.1329 65.774 -171.445 -54.6902 179.2884 60.8135 -61.4781 -60.3483 -178.8233 58.8851 54.0975 -64.3775 173.331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 81 1.00e+00 60 T Berny optimization. local minimum Step number 101 out of a maximum of 486 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00141 0.00207 0.00310 0.00319 0.00384 0.00395 0.00464 0.00494 0.00525 0.00571 0.00595 0.00700 0.00756 0.00815 0.00947 0.01065 0.01110 0.01156 0.01235 0.01311 0.01349 0.01546 0.01627 0.01650 0.01752 0.01819 0.01946 0.02047 0.02058 0.02091 0.02171 0.02188 0.02204 0.02220 0.02255 0.02495 0.02598 0.02740 0.03116 0.03326 0.03526 0.03551 0.03741 0.03795 0.04046 0.04152 0.04215 0.04324 0.04597 0.04661 0.04716 0.04838 0.04916 0.04963 0.05029 0.05138 0.05167 0.05212 0.05293 0.05359 0.05445 0.05483 0.05544 0.05621 0.05765 0.05819 0.05896 0.05953 0.05990 0.06136 0.06158 0.06215 0.06270 0.06298 0.06327 0.06490 0.06596 0.06860 0.06877 0.07312 0.07377 0.07589 0.08074 0.08246 0.08360 0.08595 0.08741 0.08837 0.08996 0.09167 0.09450 0.09786 0.09986 0.10048 0.10416 0.11039 0.11763 0.12234 0.12665 0.13522 0.13731 0.13831 0.14423 0.14747 0.14983 0.15586 0.15783 0.15882 0.15915 0.15960 0.15993 0.16010 0.16013 0.16016 0.16037 0.16074 0.16139 0.16164 0.16223 0.16317 0.16503 0.16551 0.17131 0.17308 0.17641 0.18179 0.18704 0.19047 0.19303 0.19970 0.20256 0.20318 0.20665 0.21533 0.22079 0.22308 0.23011 0.23939 0.24369 0.24655 0.24752 0.25147 0.25419 0.25865 0.25995 0.26229 0.26828 0.27013 0.27628 0.27710 0.28026 0.28407 0.28742 0.28798 0.29484 0.29724 0.30034 0.30147 0.31049 0.31134 0.31957 0.32391 0.32433 0.32878 0.33131 0.33639 0.33657 0.33705 0.33807 0.33832 0.33862 0.33892 0.33914 0.33959 0.33965 0.33994 0.34019 0.34033 0.34047 0.34065 0.34072 0.34098 0.34107 0.34136 0.34169 0.34211 0.34303 0.34363 0.34401 0.34430 0.34537 0.34656 0.34719 0.34903 0.35051 0.35351 0.35393 0.35485 0.35724 0.35923 0.36355 0.36390 0.36786 0.37028 0.37370 0.37788 0.38238 0.38756 0.40084 0.40304 0.40406 0.40863 0.41870 0.42374 0.43998 0.45327 0.45835 0.46012 0.46879 0.47629 0.48181 0.48794 0.50010 0.50978 0.52775 0.52894 0.52937 0.53010 0.53654 0.55253 0.59938 0.86814 0.89152 0.90949 0.93667 1.02802 -1.19419433e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 2.73243 1.83482 2.72351 1.82923 1.93776 2.50511 2.36659 2.38417 2.33627 2.56289 1.83054 2.34188 2.68065 1.82627 1.95902 2.90988 2.83670 2.83808 2.59814 2.71548 1.92652 2.78735 2.75809 2.75674 1.93997 2.86691 2.86628 2.84736 2.91385 2.88872 2.89027 2.07048 2.90248 2.94513 2.85829 2.08080 2.06540 2.07117 2.87294 2.96610 2.92719 2.06283 2.90684 2.89658 2.59510 2.74258 2.70995 2.68599 2.63187 2.72936 2.79705 2.82906 2.68115 2.06598 2.06276 2.06676 2.64047 2.04407 2.05429 2.05922 2.05859 2.05798 2.05483 2.05805 2.64759 2.62004 2.05145 2.05377 2.07637 2.07020 2.87653 2.09064 2.06375 2.87687 2.06809 2.09148 2.05917 2.06232 2.06207 2.06113 2.88729 2.06295 2.06202 2.07236 2.08054 1.86568 1.88302 1.81756 1.89613 1.88234 1.83521 1.86413 1.90332 1.95359 1.97959 1.92187 2.13930 2.01885 2.10208 1.96459 1.95120 1.92002 1.87181 1.86673 1.87491 1.92415 1.98326 1.93737 1.92403 1.92696 1.88052 1.92105 1.88069 1.92969 1.99416 1.94547 1.87429 1.90596 1.84571 1.89293 1.94091 1.89879 1.90474 1.92283 1.92259 1.87250 1.86773 1.88909 1.85059 1.91737 1.98781 1.94594 1.94423 1.92250 1.84090 1.94497 1.94448 1.86237 1.93166 1.82581 1.90822 1.87889 1.94226 1.97376 2.14672 2.07513 2.06064 1.98465 2.14133 2.15648 1.99202 2.19105 2.09813 2.07783 2.11394 2.09067 2.01320 2.22382 2.04591 2.10900 2.11753 2.05665 2.10973 2.11966 2.05378 2.08717 2.07518 2.12080 1.92234 1.93208 1.95359 1.86806 1.88408 1.90104 2.10343 2.10579 2.07395 1.91479 1.89742 1.89005 1.92674 1.91065 1.92376 1.90051 1.90698 1.88393 1.92198 1.92984 1.91996 2.08925 2.09675 2.09698 2.10813 2.14932 2.02553 2.10427 2.09153 2.08738 2.09572 2.08223 2.10524 1.95667 1.88386 1.91449 1.95176 1.85928 1.89702 1.92790 1.96119 1.90737 1.91541 1.87900 1.87028 1.92401 1.91345 1.96782 1.87383 1.91379 1.86783 1.92731 1.88123 1.85595 1.93718 1.94339 1.91608 1.93090 1.85624 1.87100 1.93882 1.94816 1.91531 1.97900 1.86347 1.87466 1.90066 1.94254 1.90063 1.82506 1.94397 1.95040 1.93858 1.92132 1.88497 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2.59814 2.71548 1.92652 2.78735 2.75809 2.75674 1.93997 2.86691 2.86628 2.84736 2.91385 2.88872 2.89027 2.07048 2.90248 2.94513 2.85829 2.08080 2.06540 2.07117 2.87294 2.96610 2.92719 2.06283 2.90684 2.89658 2.59510 2.74258 2.70995 2.68599 2.63187 2.72936 2.79705 2.82906 2.68115 2.06598 2.06276 2.06676 2.64047 2.04407 2.05429 2.05922 2.05859 2.05798 2.05483 2.05805 2.64759 2.62004 2.05145 2.05377 2.07637 2.07020 2.87653 2.09064 2.06375 2.87687 2.06809 2.09148 2.05917 2.06232 2.06207 2.06113 2.88729 2.06295 2.06202 2.07236 2.08054 1.86568 1.88302 1.81756 1.89613 1.88234 1.83521 1.86413 1.90332 1.95359 1.97959 1.92187 2.13930 2.01885 2.10208 1.96459 1.95120 1.92002 1.87181 1.86673 1.87491 1.92415 1.98326 1.93737 1.92403 1.92696 1.88052 1.92105 1.88069 1.92969 1.99416 1.94547 1.87429 1.90596 1.84571 1.89293 1.94091 1.89879 1.90474 1.92283 1.92259 1.87250 1.86773 1.88909 1.85059 1.91737 1.98781 1.94594 1.94423 1.92250 1.84090 1.94497 1.94448 1.86237 1.93166 1.82581 1.90822 1.87890 1.94226 1.97376 2.14672 2.07513 2.06064 1.98465 2.14133 2.15648 1.99202 2.19105 2.09813 2.07783 2.11394 2.09067 2.01320 2.22382 2.04591 2.10900 2.11753 2.05665 2.10973 2.11966 2.05378 2.08717 2.07518 2.12080 1.92234 1.93208 1.95359 1.86806 1.88408 1.90104 2.10343 2.10579 2.07395 1.91479 1.89742 1.89005 1.92674 1.91065 1.92376 1.90051 1.90698 1.88393 1.92198 1.92984 1.91996 2.08925 2.09675 2.09698 2.10813 2.14932 2.02553 2.10427 2.09153 2.08738 2.09572 2.08223 2.10524 1.95667 1.88386 1.91449 1.95176 1.85928 1.89702 1.92790 1.96119 1.90737 1.91541 1.87900 1.87028 1.92401 1.91345 1.96782 1.87383 1.91379 1.86783 1.92731 1.88123 1.85595 1.93718 1.94339 1.91608 1.93090 1.85624 1.87100 1.93882 1.94816 1.91531 1.97900 1.86347 1.87466 1.90066 1.94254 1.90063 1.82506 1.94397 1.95040 1.93858 1.92132 1.88497 -3.09386 -1.02830 1.06155 1.30103 -2.96316 -0.84443 -3.14114 -0.03916 -3.07664 0.04311 -2.96459 -0.86939 1.24067 -0.74796 1.41957 -2.86012 1.26948 -2.84617 -0.84267 -2.82608 -0.65855 1.34495 1.01914 3.12765 -1.06531 -0.98061 1.12790 -3.06506 3.08350 -1.09118 0.99905 -3.03819 -0.93832 1.14925 -0.99961 1.10026 -3.09535 1.20491 -2.97841 -0.89084 -0.11506 3.00606 -3.02867 0.09245 1.93829 -0.21886 -2.28305 -1.44183 2.68421 0.62001 -1.17499 0.94359 3.01386 2.93671 -1.22789 0.84238 3.01189 -1.12595 0.94776 -1.08275 1.06260 3.13631 -3.00620 -0.94702 1.13189 1.08082 3.14000 -1.06427 1.09719 -1.02156 -3.07538 -0.92918 -3.04793 1.18144 -3.11673 1.04771 -1.00611 -1.09792 3.07796 1.02995 0.93162 -1.17568 3.05949 -3.13816 1.03772 -1.01029 0.97391 -1.11922 3.12752 -1.09358 3.09648 1.06003 3.00913 0.91600 -1.12044 -1.12342 3.03895 1.00106 3.03346 0.91265 -1.12524 0.92453 -1.19628 3.04902 2.92326 0.87620 -1.32079 -1.23013 3.00599 0.80901 0.87541 -1.17165 2.91455 -3.01407 1.11431 -0.96364 1.14106 -1.01374 -3.09169 -0.93475 -3.08954 1.11569 2.93454 -1.24193 0.82048 0.76346 2.87018 -1.35060 -1.30758 0.79914 2.86154 -1.22787 3.06967 0.89770 0.96412 -1.02152 3.08970 2.99785 1.01221 -1.15976 -0.23961 2.94289 -2.45946 0.72303 1.82026 -1.28043 0.70569 -2.39589 2.73937 -0.36221 -1.32321 1.85839 -1.38052 1.69707 2.85360 -0.35199 0.67176 -2.53383 1.71839 -1.40061 -2.39770 0.76649 -0.27146 2.89273 -1.34043 1.75959 0.71499 -2.46817 2.86784 -0.31532 1.09719 -0.96529 -3.08980 -1.04196 -3.10443 1.05424 3.12377 1.06129 -1.06322 -3.05871 0.03935 0.04230 3.14037 3.10719 -0.03146 0.00447 -3.13418 -3.13287 0.01406 0.08051 -3.05575 -0.03244 3.11701 -3.13303 0.01642 -3.11514 0.03351 -0.01541 3.13323 2.87693 -0.26981 -0.29038 2.84608 2.80054 -0.34912 -0.34401 2.78952 2.97995 -0.14063 -0.15647 3.00614 3.11284 -0.00691 -0.02074 -3.14049 0.00461 -3.13434 3.13928 0.00033 -3.12344 0.01672 -0.00378 3.13637 0.00509 -3.13505 -3.13914 0.00390 1.00725 3.09248 -1.05041 -1.16455 0.92068 3.06097 3.08865 -1.10931 1.03098 -1.00832 1.04911 -3.09021 -3.09174 -1.03430 1.10956 1.16808 -3.05767 -0.91381 -2.94632 1.23806 -0.84884 -0.87450 -2.97330 1.22298 1.22096 -0.87784 -2.96475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000113 0.000021 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.178550e-12 Optimization completed on the basis of negligible forces. -- 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 R85 1 1 2 2 3 3 5 6 7 8 8 9 10 10 11 11 11 11 13 13 13 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 27 28 29 30 31 31 31 32 32 33 33 33 34 34 34 35 37 37 38 39 39 40 40 40 41 41 41 42 42 43 43 44 44 44 45 45 20 54 22 55 4 24 25 28 27 35 68 36 45 81 12 21 33 34 36 39 65 39 40 41 16 42 43 44 19 20 21 46 19 22 23 47 48 49 24 25 27 50 26 31 24 28 29 30 32 29 30 36 35 51 52 53 37 56 57 58 59 60 61 62 38 38 63 64 66 67 42 69 70 43 71 72 73 74 75 76 45 77 78 79 80 1.4459 0.9709 1.4412 0.968 1.0254 1.3256 1.2523 1.2616 1.2363 1.3562 0.9687 1.2393 1.4185 0.9664 1.0367 1.5398 1.5011 1.5018 1.3749 1.437 1.0195 1.475 1.4595 1.4588 1.0266 1.5171 1.5168 1.5068 1.5419 1.5286 1.5295 1.0957 1.5359 1.5585 1.5125 1.1011 1.093 1.096 1.5203 1.5696 1.549 1.0916 1.5382 1.5328 1.3733 1.4513 1.434 1.4214 1.3927 1.4443 1.4801 1.4971 1.4188 1.0933 1.0916 1.0937 1.3973 1.0817 1.0871 1.0897 1.0894 1.089 1.0874 1.0891 1.401 1.3865 1.0856 1.0868 1.0988 1.0955 1.5222 1.1063 1.0921 1.5224 1.0944 1.1068 1.0897 1.0913 1.0912 1.0907 1.5279 1.0917 1.0912 1.0966 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A153 A154 A155 A156 A157 A158 20 22 4 35 45 12 12 12 21 21 33 36 36 39 39 39 40 16 16 16 42 42 43 19 19 19 20 20 21 19 19 19 22 22 23 17 17 17 18 18 48 1 1 1 17 17 24 11 11 11 17 17 27 2 2 2 18 18 26 18 18 24 3 3 20 5 5 20 22 22 30 7 7 21 6 6 23 25 25 27 26 26 28 22 22 22 51 51 52 26 26 37 11 11 11 57 57 58 11 11 11 60 60 61 8 8 30 9 9 13 32 32 38 35 35 37 13 13 13 14 14 66 14 14 14 42 42 69 14 14 14 43 43 71 15 15 15 40 40 73 15 15 15 41 41 75 15 15 15 45 45 77 10 10 10 44 44 79 1 2 3 8 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 54 55 24 68 81 21 33 34 33 34 34 39 65 65 40 41 41 42 43 44 43 44 44 20 21 46 21 46 46 22 23 47 23 47 47 18 48 49 48 49 49 17 24 25 24 25 25 17 27 50 27 50 50 18 26 31 26 31 31 24 28 28 20 23 23 20 29 29 30 32 32 21 29 29 23 30 30 27 36 36 28 35 35 51 52 53 52 53 53 37 56 56 57 58 59 58 59 59 60 61 62 61 62 62 30 38 38 13 29 29 38 63 63 37 64 64 14 66 67 66 67 67 42 69 70 69 70 70 43 71 72 71 72 72 40 73 74 73 74 74 41 75 76 75 76 76 45 77 78 77 78 78 44 79 80 79 80 80 106.8954 107.8892 104.1384 108.6405 107.8499 105.1495 106.8069 109.0521 111.9322 113.4219 110.1149 122.573 115.6715 120.4404 112.5627 111.7956 110.009 107.2466 106.956 107.4242 110.2458 113.6326 111.0033 110.2387 110.4066 107.7459 110.0682 107.7558 110.5628 114.257 111.4673 107.389 109.2034 105.7513 108.4571 111.2057 108.7924 109.1338 110.1698 110.1561 107.2865 107.0129 108.237 106.031 109.857 113.8929 111.494 111.3963 110.1514 105.4757 111.4388 111.4105 106.706 110.676 104.6112 109.3328 107.6527 111.2832 113.0881 122.998 118.8963 118.0658 113.712 122.6894 123.557 114.1341 125.538 120.2141 119.0508 121.1199 119.7866 115.3477 127.4154 117.2221 120.8367 121.3257 117.8373 120.8786 121.4478 117.6729 119.5863 118.8992 121.513 110.1421 110.7001 111.9325 107.0318 107.9498 108.9215 120.5176 120.6526 118.8286 109.7094 108.714 108.292 110.394 109.4723 110.2236 108.8911 109.2622 107.9412 110.1211 110.5719 110.0059 119.7052 120.1347 120.1482 120.7872 123.1472 116.0546 120.5658 119.8358 119.5983 120.0757 119.3029 120.6213 112.1089 107.9373 109.692 111.8275 106.5292 108.6914 110.4603 112.368 109.2844 109.7451 107.6589 107.1591 110.2379 109.6324 112.7478 107.3626 109.6519 107.0187 110.4266 107.7864 106.3381 110.9921 111.3483 109.7835 110.6323 106.3547 107.2003 111.0865 111.6211 109.7394 113.3881 106.7688 107.4103 108.8999 111.2992 108.8981 104.5684 111.381 111.7495 111.0725 110.0833 108.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 54 54 54 55 55 55 4 4 68 68 81 81 81 12 12 12 33 33 33 34 34 34 12 12 12 21 21 21 34 34 34 12 12 12 21 21 21 33 33 33 39 39 65 65 36 36 36 65 65 65 40 40 40 41 41 41 39 39 39 41 41 41 39 39 39 40 40 40 16 16 16 43 43 43 44 44 44 16 16 16 42 42 42 44 44 44 16 16 16 42 42 42 43 43 43 20 20 20 21 21 21 46 46 46 19 19 19 21 21 21 46 46 46 19 19 19 20 20 20 46 46 46 22 22 22 23 23 23 47 47 47 19 19 19 23 23 23 47 47 47 19 19 22 22 47 47 1 1 17 17 25 25 1 1 17 17 24 24 11 11 17 17 50 50 2 2 18 18 31 31 2 2 2 18 18 18 26 26 26 18 18 28 28 18 18 24 24 5 5 20 20 22 22 32 32 22 22 30 30 7 7 21 21 6 6 23 23 25 25 27 27 26 26 28 28 26 26 56 56 8 8 30 30 32 32 63 63 14 14 14 69 69 69 70 70 70 14 14 14 71 71 71 72 72 72 15 15 15 77 77 77 78 78 1 1 1 2 2 2 3 3 8 8 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 35 35 35 35 37 37 37 37 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 44 44 20 20 20 22 22 22 24 24 35 35 45 45 45 21 21 21 21 21 21 21 21 21 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 36 36 36 36 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 548.3316999999997 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0.000001630 0.000001158 -0.000000514 -0.000000336 0.000000926 -0.000001464 0.000000206 0.000001272 -0.000001586 0.000001412 0.000001901 -0.000001633 0.000001680 0.000001998 -0.000001584 0.000000761 0.000002187 -0.000002436 0.000000432 0.000002066 -0.000002504 -0.000000722 0.000001477 -0.000002486 -0.000000373 0.000001490 -0.000002271 -0.000000868 0.000002026 -0.000003346 548.3316999999997 AuxInfo=1/0/N: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;11;13;14;15;1;2;3;5;6;7;8;9;10;4;12;16;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/rA:81nO0O0O0H0O0O0O0O0O0O0N0H0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4422,-.7413,1.8414;.3728,3.1412,-.3839;-1.8473,.9137,3.1899;-1.5435,1.8067,3.592;-.5105,-1.1849,1.8368;-1.1643,3.2589,3.4821;-1.9887,-1.8731,-2.6434;-1.3568,5.8799,3.8249;-.1269,-3.5908,-1.5661;8.8985,-2.0791,-2.6147;-4.4328,-1.6997,-.4951;-4.1598,-1.7788,.5018;.8264,-2.9282,.3891;3.158,-3.505,.1302;5.7796,-3.3544,-1.0872;5.7146,-4.1397,-1.7452;-3.113,.4462,-.2086;-2.0461,2.7478,-.0898;-2.2179,1.4737,-.9301;-2.4412,-.0276,1.0802;-3.3975,-.7474,-1.1216;-.9331,3.7094,-.6051;-1.7875,2.4213,1.3642;-1.9877,1.1716,1.8972;-1.267,-1.0431,.8489;-.9618,4.9704,.2753;-2.0996,-1.5206,-1.4636;-1.3548,3.4822,2.2551;-1.177,-1.7741,-.3816;-1.1498,4.8294,1.6771;-1.1079,4.0139,-2.0971;-.7583,6.235,-.2716;-5.8168,-1.1189,-.5213;-4.4354,-3.0686,-1.1129;-1.1455,5.9923,2.49;-.1337,-2.8274,-.5898;-.7557,7.3691,.5446;-.9501,7.2537,1.9125;1.7947,-3.9896,.4166;3.3087,-3.0368,-1.244;4.166,-4.5172,.426;4.6691,-2.3816,-1.4367;5.5619,-3.9223,.3023;7.1609,-2.7674,-1.2204;7.5056,-2.3456,-2.6479;-4.0457,.9509,.0668;-2.9869,3.316,-.1575;-2.6688,1.7169,-1.8956;-1.2409,1.0199,-1.132;-3.832,-.4284,-2.0708;-1.062,3.0889,-2.6781;-.3028,4.6575,-2.4565;-2.0672,4.4959,-2.3061;-3.0263,-1.0034,2.6787;.5049,2.4372,-1.035;-.6061,6.3577,-1.3355;-5.819,-.154,-.0205;-6.1301,-1.0086,-1.5592;-6.4842,-1.8018,.003;-4.6189,-2.9726,-2.1821;-3.472,-3.5421,-.9397;-5.2263,-3.6488,-.6395;-.6027,8.3501,.1056;-.9543,8.1358,2.5474;.6893,-2.3328,1.2052;1.475,-4.758,-.3009;1.826,-4.4348,1.4171;-1.3791,6.7682,4.2107;3.1775,-3.8499,-1.9826;2.5458,-2.2842,-1.4543;4.0485,-4.8626,1.4578;4.082,-5.408,-.2254;4.8106,-2.073,-2.4722;4.7938,-1.5228,-.775;5.6982,-3.0928,.9981;6.335,-4.6734,.4685;7.8634,-3.5393,-.9003;7.2249,-1.9237,-.5314;6.9355,-1.4572,-2.9451;7.2622,-3.1571,-3.3511;9.1389,-1.655,-3.4491; Gaussian 16 GINC-GECKO STUDENT 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 0 548.3316999999997 AuxInfo=1/0/N: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;11;13;14;15;1;2;3;5;6;7;8;9;10;4;12;16;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/rA:81nO0O0O0H0O0O0O0O0O0O0N0H0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4422,-.7413,1.8414;.3728,3.1412,-.3839;-1.8473,.9137,3.1899;-1.5435,1.8067,3.592;-.5105,-1.1849,1.8368;-1.1643,3.2589,3.4821;-1.9887,-1.8731,-2.6434;-1.3568,5.8799,3.8249;-.1269,-3.5908,-1.5661;8.8985,-2.0791,-2.6147;-4.4328,-1.6997,-.4951;-4.1598,-1.7788,.5018;.8265,-2.9282,.3891;3.158,-3.505,.1302;5.7796,-3.3544,-1.0872;5.7146,-4.1397,-1.7452;-3.113,.4462,-.2086;-2.0461,2.7478,-.0898;-2.2179,1.4737,-.9301;-2.4412,-.0276,1.0802;-3.3975,-.7474,-1.1216;-.9331,3.7094,-.6051;-1.7875,2.4213,1.3642;-1.9877,1.1716,1.8972;-1.267,-1.0431,.8489;-.9618,4.9704,.2753;-2.0996,-1.5206,-1.4636;-1.3548,3.4822,2.2551;-1.177,-1.7741,-.3816;-1.1498,4.8294,1.6771;-1.1079,4.0139,-2.0971;-.7583,6.235,-.2716;-5.8168,-1.1189,-.5213;-4.4354,-3.0686,-1.1129;-1.1455,5.9923,2.49;-.1337,-2.8274,-.5898;-.7557,7.3691,.5446;-.9501,7.2537,1.9125;1.7947,-3.9896,.4166;3.3087,-3.0368,-1.244;4.166,-4.5172,.426;4.6691,-2.3816,-1.4367;5.5619,-3.9223,.3023;7.1609,-2.7674,-1.2204;7.5056,-2.3456,-2.6479;-4.0457,.9509,.0668;-2.9869,3.316,-.1575;-2.6688,1.7169,-1.8956;-1.2409,1.0199,-1.132;-3.832,-.4284,-2.0708;-1.062,3.0889,-2.6781;-.3028,4.6575,-2.4565;-2.0672,4.4959,-2.3061;-3.0263,-1.0034,2.6787;.5049,2.4372,-1.035;-.6061,6.3577,-1.3355;-5.819,-.154,-.0205;-6.1301,-1.0086,-1.5592;-6.4842,-1.8018,.003;-4.6189,-2.9726,-2.1821;-3.472,-3.5421,-.9397;-5.2263,-3.6488,-.6395;-.6027,8.3501,.1056;-.9543,8.1358,2.5474;.6893,-2.3328,1.2052;1.475,-4.758,-.3009;1.826,-4.4348,1.4171;-1.3791,6.7682,4.2107;3.1775,-3.8499,-1.9826;2.5458,-2.2842,-1.4543;4.0485,-4.8626,1.4578;4.082,-5.408,-.2254;4.8106,-2.073,-2.4722;4.7938,-1.5228,-.775;5.6982,-3.0928,.9981;6.335,-4.6734,.4685;7.8634,-3.5393,-.9003;7.2249,-1.9237,-.5314;6.9355,-1.4572,-2.9451;7.2622,-3.1571,-3.3511;9.1389,-1.655,-3.4491; 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 R77 R78 R79 R80 R81 R82 R83 R84 R85 1 1 2 2 3 3 5 6 7 8 8 9 10 10 11 11 11 11 13 13 13 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 27 28 29 30 31 31 31 32 32 33 33 33 34 34 34 35 37 37 38 39 39 40 40 40 41 41 41 42 42 43 43 44 44 44 45 45 20 54 22 55 4 24 25 28 27 35 68 36 45 81 12 21 33 34 36 39 65 39 40 41 16 42 43 44 19 20 21 46 19 22 23 47 48 49 24 25 27 50 26 31 24 28 29 30 32 29 30 36 35 51 52 53 37 56 57 58 59 60 61 62 38 38 63 64 66 67 42 69 70 43 71 72 73 74 75 76 45 77 78 79 80 1.4459 0.9709 1.4412 0.968 1.0254 1.3256 1.2523 1.2616 1.2363 1.3562 0.9687 1.2393 1.4185 0.9664 1.0367 1.5398 1.5011 1.5018 1.3749 1.437 1.0195 1.475 1.4595 1.4588 1.0266 1.5171 1.5168 1.5068 1.5419 1.5286 1.5295 1.0957 1.5359 1.5585 1.5125 1.1011 1.093 1.096 1.5203 1.5696 1.549 1.0916 1.5382 1.5328 1.3733 1.4513 1.434 1.4214 1.3927 1.4443 1.4801 1.4971 1.4188 1.0933 1.0916 1.0937 1.3973 1.0817 1.0871 1.0897 1.0894 1.089 1.0874 1.0891 1.401 1.3865 1.0856 1.0868 1.0988 1.0955 1.5222 1.1063 1.0921 1.5224 1.0944 1.1068 1.0897 1.0913 1.0912 1.0907 1.5279 1.0917 1.0912 1.0966 1.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A153 A154 A155 A156 A157 A158 20 22 4 35 45 12 12 12 21 21 33 36 36 39 39 39 40 16 16 16 42 42 43 19 19 19 20 20 21 19 19 19 22 22 23 17 17 17 18 18 48 1 1 1 17 17 24 11 11 11 17 17 27 2 2 2 18 18 26 18 18 24 3 3 20 5 5 20 22 22 30 7 7 21 6 6 23 25 25 27 26 26 28 22 22 22 51 51 52 26 26 37 11 11 11 57 57 58 11 11 11 60 60 61 8 8 30 9 9 13 32 32 38 35 35 37 13 13 13 14 14 66 14 14 14 42 42 69 14 14 14 43 43 71 15 15 15 40 40 73 15 15 15 41 41 75 15 15 15 45 45 77 10 10 10 44 44 79 1 2 3 8 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 54 55 24 68 81 21 33 34 33 34 34 39 65 65 40 41 41 42 43 44 43 44 44 20 21 46 21 46 46 22 23 47 23 47 47 18 48 49 48 49 49 17 24 25 24 25 25 17 27 50 27 50 50 18 26 31 26 31 31 24 28 28 20 23 23 20 29 29 30 32 32 21 29 29 23 30 30 27 36 36 28 35 35 51 52 53 52 53 53 37 56 56 57 58 59 58 59 59 60 61 62 61 62 62 30 38 38 13 29 29 38 63 63 37 64 64 14 66 67 66 67 67 42 69 70 69 70 70 43 71 72 71 72 72 40 73 74 73 74 74 41 75 76 75 76 76 45 77 78 77 78 78 44 79 80 79 80 80 106.8954 107.8892 104.1384 108.6405 107.8499 105.1495 106.8069 109.0521 111.9322 113.4219 110.1149 122.573 115.6715 120.4404 112.5627 111.7956 110.009 107.2466 106.956 107.4242 110.2458 113.6326 111.0033 110.2387 110.4066 107.7459 110.0682 107.7558 110.5628 114.257 111.4673 107.389 109.2034 105.7513 108.4571 111.2057 108.7924 109.1338 110.1698 110.1561 107.2865 107.0129 108.237 106.031 109.857 113.8929 111.494 111.3963 110.1514 105.4757 111.4388 111.4105 106.706 110.676 104.6112 109.3328 107.6527 111.2832 113.0881 122.998 118.8963 118.0658 113.712 122.6894 123.557 114.1341 125.538 120.2141 119.0508 121.1199 119.7866 115.3477 127.4154 117.2221 120.8367 121.3257 117.8373 120.8786 121.4478 117.6729 119.5863 118.8992 121.513 110.1421 110.7001 111.9325 107.0318 107.9498 108.9215 120.5176 120.6526 118.8286 109.7094 108.714 108.292 110.394 109.4723 110.2236 108.8911 109.2622 107.9412 110.1211 110.5719 110.0059 119.7052 120.1347 120.1482 120.7872 123.1472 116.0546 120.5658 119.8358 119.5983 120.0757 119.3029 120.6213 112.1089 107.9373 109.692 111.8275 106.5292 108.6914 110.4603 112.368 109.2844 109.7451 107.6589 107.1591 110.2379 109.6324 112.7478 107.3626 109.6519 107.0187 110.4266 107.7864 106.3381 110.9921 111.3483 109.7835 110.6323 106.3547 107.2003 111.0865 111.6211 109.7394 113.3881 106.7688 107.4103 108.8999 111.2992 108.8981 104.5684 111.381 111.7495 111.0725 110.0833 108.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 54 54 54 55 55 55 4 4 68 68 81 81 81 12 12 12 33 33 33 34 34 34 12 12 12 21 21 21 34 34 34 12 12 12 21 21 21 33 33 33 39 39 65 65 36 36 36 65 65 65 40 40 40 41 41 41 39 39 39 41 41 41 39 39 39 40 40 40 16 16 16 43 43 43 44 44 44 16 16 16 42 42 42 44 44 44 16 16 16 42 42 42 43 43 43 20 20 20 21 21 21 46 46 46 19 19 19 21 21 21 46 46 46 19 19 19 20 20 20 46 46 46 22 22 22 23 23 23 47 47 47 19 19 19 23 23 23 47 47 47 19 19 22 22 47 47 1 1 17 17 25 25 1 1 17 17 24 24 11 11 17 17 50 50 2 2 18 18 31 31 2 2 2 18 18 18 26 26 26 18 18 28 28 18 18 24 24 5 5 20 20 22 22 32 32 22 22 30 30 7 7 21 21 6 6 23 23 25 25 27 27 26 26 28 28 26 26 56 56 8 8 30 30 32 32 63 63 14 14 14 69 69 69 70 70 70 14 14 14 71 71 71 72 72 72 15 15 15 77 77 77 78 78 78 1 1 1 2 2 2 3 3 8 8 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 35 35 35 35 37 37 37 37 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 44 44 44 20 20 20 22 22 22 24 24 35 35 45 45 45 21 21 21 21 21 21 21 21 21 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 36 36 36 36 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 29 29 29 29 30 30 30 30 36 36 36 36 35 35 35 35 37 37 37 37 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 45 45 45 45 45 45 45 45 45 17 24 25 18 26 31 20 23 30 38 44 79 80 17 27 50 17 27 50 17 27 50 57 58 59 57 58 59 57 58 59 60 61 62 60 61 62 60 61 62 9 29 9 29 14 66 67 14 66 67 13 66 67 13 66 67 42 69 70 42 69 70 43 71 72 43 71 72 40 73 74 40 73 74 40 73 74 41 75 76 41 75 76 41 75 76 45 77 78 45 77 78 45 77 78 18 48 49 18 48 49 18 48 49 1 24 25 1 24 25 1 24 25 11 27 50 11 27 50 11 27 50 17 48 49 17 48 49 17 48 49 2 26 31 2 26 31 2 26 31 24 28 24 28 24 28 3 23 3 23 3 23 5 29 5 29 5 29 7 29 7 29 7 29 30 32 30 32 30 32 51 52 53 51 52 53 51 52 53 3 20 3 20 6 30 6 30 27 36 27 36 28 35 28 35 37 56 37 56 25 36 25 36 26 35 26 35 9 13 9 13 8 38 8 38 38 63 38 63 37 64 37 64 35 64 35 64 15 73 74 15 73 74 15 73 74 15 75 76 15 75 76 15 75 76 10 79 80 10 79 80 10 79 80 -177.2652 -58.9173 60.8227 74.5434 -169.7771 -48.3824 -179.974 -2.244 -176.2783 2.4703 -169.8579 -49.8115 71.0859 -42.8553 81.3351 -163.8729 72.7358 -163.0737 -48.2818 -161.9225 -37.732 77.0599 58.3922 179.201 -61.0379 -56.1851 64.6237 -175.6152 176.6713 -62.5198 57.2413 -174.0756 -53.7619 65.8469 -57.2734 63.0404 -177.3508 69.0359 -170.6504 -51.0415 -6.5925 172.2342 -173.5297 5.297 111.0563 -12.5394 -130.8089 -82.6107 153.7936 35.5241 -67.3222 54.0638 172.6816 168.2613 -70.3527 48.2651 172.5687 -64.5121 54.3028 -62.0369 60.8824 179.6972 -172.2424 -54.26 64.8526 61.9266 179.9089 -60.9784 62.8642 -58.5312 -176.2062 -53.2383 -174.6337 67.6913 -178.5755 60.0291 -57.6459 -62.9064 176.3541 59.0118 53.3779 -67.3616 175.2961 -179.8034 59.4571 -57.8852 55.8012 -64.1264 179.1941 -62.6571 177.4154 60.7358 172.4109 52.4833 -64.1962 -64.3675 174.1191 57.3565 173.8045 52.2911 -64.4715 52.9718 -68.5416 174.6958 167.4904 50.2026 -75.6755 -70.4813 172.2308 46.3527 50.1573 -67.1305 166.9914 -172.6937 63.8456 -55.2122 65.3777 -58.083 -177.1409 -53.5569 -177.0176 63.9245 168.1367 -71.1574 47.0099 43.7432 164.4492 -77.3835 -74.9187 45.7872 163.9545 -70.352 175.8793 51.4346 55.2402 -58.5286 177.0267 171.7639 57.9951 -66.4496 -13.7284 168.615 -140.9168 41.4266 104.2931 -73.3635 40.4332 -137.2743 156.9545 -20.7529 -75.8142 106.4783 -79.0982 97.2347 163.499 -20.1681 38.4888 -145.1782 98.4563 -80.2491 -137.3779 43.9168 -15.5534 165.7412 -76.801 100.8174 40.9658 -141.4158 164.315 -18.0666 62.8641 -55.3073 -177.0327 -59.6998 -177.8711 60.4034 178.9788 60.8075 -60.918 -175.2512 2.2547 2.4238 179.9297 178.0292 -1.8023 0.2565 -179.5751 -179.5 0.8058 4.6133 -175.0809 -1.8585 178.5915 -179.5093 0.9407 -178.4842 1.92 -0.8831 179.5211 164.8356 -15.459 -16.6376 163.0679 160.459 -20.0031 -19.7103 159.8276 170.7384 -8.0577 -8.9652 172.2386 178.3526 -0.3958 -1.1884 -179.9368 0.2642 -179.5843 179.8673 0.0188 -178.9597 0.958 -0.2168 179.701 0.2914 -179.6253 -179.8598 0.2236 57.7112 177.1859 -60.1843 -66.7237 52.7511 175.3809 176.9665 -63.5588 59.071 -57.7727 60.1097 -177.0561 -177.1435 -59.2612 63.5731 66.9262 -175.1914 -52.3572 -168.8112 70.9361 -48.6346 -50.1046 -170.3573 70.072 69.9564 -50.2963 -169.867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00121 0.00191 0.00198 0.00211 0.00230 0.00280 0.00305 0.00340 0.00393 0.00407 0.00492 0.00521 0.00538 0.00551 0.00591 0.00629 0.00659 0.00915 0.00967 0.01002 0.01008 0.01155 0.01226 0.01272 0.01450 0.01517 0.01608 0.01710 0.01889 0.01906 0.02035 0.02063 0.02145 0.02337 0.02520 0.02729 0.02935 0.02996 0.03029 0.03199 0.03447 0.03586 0.03674 0.03719 0.03805 0.03916 0.03939 0.04010 0.04031 0.04092 0.04257 0.04301 0.04362 0.04422 0.04462 0.04508 0.04571 0.04599 0.04630 0.04657 0.04678 0.04758 0.04772 0.04827 0.04877 0.04908 0.04995 0.05040 0.05196 0.05288 0.05323 0.05583 0.05699 0.05888 0.05966 0.06148 0.06449 0.06548 0.06640 0.06691 0.06762 0.06991 0.07076 0.07374 0.07398 0.07533 0.07885 0.08197 0.08771 0.08870 0.08994 0.09266 0.09689 0.09705 0.10061 0.10448 0.11275 0.11575 0.11652 0.11899 0.12013 0.12156 0.12337 0.12385 0.12479 0.12710 0.12855 0.12942 0.13466 0.13578 0.13980 0.14397 0.14640 0.14663 0.14758 0.15895 0.15912 0.16259 0.16369 0.16476 0.16514 0.17192 0.17354 0.17531 0.17802 0.17896 0.17927 0.17986 0.18244 0.18727 0.18811 0.18876 0.19272 0.19447 0.19609 0.19816 0.20145 0.20422 0.20574 0.20793 0.20909 0.21082 0.21403 0.21563 0.22175 0.22453 0.23065 0.23798 0.24126 0.24491 0.24826 0.24919 0.25366 0.25694 0.25751 0.26311 0.26581 0.26692 0.26872 0.27715 0.28109 0.28216 0.28376 0.28656 0.29373 0.29934 0.30079 0.30264 0.30328 0.30746 0.30952 0.31022 0.31599 0.31734 0.31886 0.32091 0.32188 0.32321 0.32769 0.33064 0.33265 0.33419 0.33449 0.33503 0.33550 0.34114 0.34230 0.34503 0.34537 0.34563 0.34672 0.34776 0.34933 0.34982 0.35051 0.35106 0.35178 0.35199 0.35239 0.35325 0.35437 0.35468 0.35505 0.35689 0.35940 0.36083 0.36226 0.36359 0.37266 0.37401 0.38303 0.38677 0.39617 0.39845 0.40050 0.41450 0.42045 0.42398 0.44358 0.45293 0.47228 0.47787 0.48223 0.50482 0.51175 0.51200 0.51824 0.52271 0.52598 0.63246 0.68125 0.68596 0.75862 0.77477 0.93278 0.95413 Angle between quadratic step and forces= 77.54 degrees. 1 2 0.00001373 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 R85 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 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 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1.23806 -0.84884 -0.87450 -2.97330 1.22298 1.22096 -0.87784 -2.96475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000075 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.474064e-12 6-31G(d,p) (6D, 7F) 81 81 81 1.00e+00 60 T 0.0906803 0.0446233 0.0349708 1 -2024.49968995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111 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 246 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 243 vectors produced by pass 0 Test12= 1.04D-13 1.00D-09 XBig12= 4.32D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 243 vectors produced by pass 1 Test12= 1.04D-13 1.00D-09 XBig12= 8.83D+01 1.29D+00. 243 vectors produced by pass 2 Test12= 1.04D-13 1.00D-09 XBig12= 8.16D-01 8.41D-02. 243 vectors produced by pass 3 Test12= 1.04D-13 1.00D-09 XBig12= 2.82D-03 3.32D-03. 243 vectors produced by pass 4 Test12= 1.04D-13 1.00D-09 XBig12= 4.88D-06 1.24D-04. 160 vectors produced by pass 5 Test12= 1.04D-13 1.00D-09 XBig12= 5.42D-09 3.85D-06. 17 vectors produced by pass 6 Test12= 1.04D-13 1.00D-09 XBig12= 5.52D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 1.04D-13 1.00D-09 XBig12= 5.79D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1395 with 246 vectors. Isotropic polarizability for W= 0.000000 484.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.66876 1.67478 1.68268 1.68501 1.69355 1.70254 1.70633 1.70949 1.71811 1.72697 1.72978 1.73369 1.73757 1.74261 1.74892 1.75428 1.76763 1.77109 1.77315 1.78073 1.78548 1.79012 1.79507 1.79555 1.80038 1.80387 1.81041 1.81724 1.82349 1.82614 1.83194 1.83479 1.83710 1.84025 1.84860 1.85087 1.85512 1.86015 1.86440 1.86537 1.86741 1.87462 1.88007 1.88270 1.88688 1.89414 1.89722 1.89748 1.90200 1.90470 1.91407 1.91817 1.92060 1.92144 1.93402 1.93973 1.94253 1.94580 1.94812 1.95624 1.95977 1.96205 1.96601 1.97107 1.97229 1.97946 1.98551 1.98579 1.99597 1.99977 2.00599 2.00910 2.01301 2.01647 2.01936 2.02354 2.02694 2.02986 2.03576 2.03819 2.04111 2.04766 2.05333 2.05378 2.05859 2.06544 2.06736 2.06967 2.07188 2.08218 2.08543 2.08718 2.09483 2.09705 2.10468 2.10609 2.11189 2.12350 2.13175 2.13480 2.14650 2.15946 2.16412 2.16895 2.17735 2.18149 2.19268 2.19681 2.20133 2.20466 2.21835 2.22218 2.22636 2.23946 2.24367 2.24558 2.25066 2.26114 2.27516 2.28303 2.28470 2.29374 2.29659 2.31030 2.31230 2.32572 2.32648 2.32846 2.33248 2.33969 2.34070 2.34518 2.35077 2.35964 2.36124 2.36606 2.36944 2.37023 2.38399 2.38608 2.38880 2.39369 2.39973 2.40599 2.40853 2.41153 2.41975 2.42344 2.42843 2.43980 2.44188 2.44969 2.45563 2.46351 2.46728 2.47360 2.47805 2.48989 2.49310 2.49516 2.50885 2.51266 2.51783 2.52118 2.53041 2.53096 2.53545 2.54059 2.54476 2.55275 2.55589 2.56489 2.56579 2.57368 2.57988 2.58561 2.58937 2.59498 2.59958 2.60436 2.60858 2.61344 2.62143 2.62720 2.63042 2.63295 2.63954 2.64448 2.65003 2.65696 2.66416 2.66884 2.67223 2.67541 2.68005 2.68464 2.69104 2.69524 2.69930 2.70346 2.70642 2.70718 2.71315 2.72115 2.72813 2.73112 2.73328 2.73784 2.74000 2.74646 2.75832 2.76007 2.76775 2.77829 2.78961 2.80036 2.80428 2.81798 2.82003 2.82210 2.82624 2.83246 2.83363 2.84082 2.84358 2.85043 2.85257 2.86113 2.86528 2.86632 2.86858 2.88625 2.89087 2.89243 2.89818 2.90065 2.90475 2.91601 2.91963 2.93083 2.93812 2.94478 2.95286 2.95618 2.96020 2.96871 2.98489 2.98821 2.99031 2.99717 3.00035 3.01279 3.01396 3.01703 3.03011 3.04904 3.05711 3.08104 3.08402 3.11010 3.12406 3.15358 3.17143 3.17476 3.18478 3.19574 3.20521 3.22108 3.22756 3.23487 3.25164 3.26083 3.26872 3.27772 3.28825 3.29495 3.29985 3.31356 3.33086 3.35037 3.36598 3.38131 3.39518 3.40132 3.40831 3.41097 3.42328 3.43227 3.43281 3.44303 3.44492 3.44514 3.45215 3.46858 3.47471 3.47985 3.48326 3.49173 3.49814 3.50220 3.51328 3.53849 3.54566 3.54749 3.57295 3.58206 3.80066 3.93159 3.94818 4.01294 4.07340 4.08571 4.09543 4.12416 4.14216 4.15537 4.16502 4.17405 4.19188 4.24713 4.25812 4.27839 4.30386 4.33365 4.35027 4.36881 4.40153 4.43784 4.46409 4.47049 4.47809 4.50221 4.50899 4.52721 4.54879 4.55765 4.60949 4.63243 4.66431 4.67434 4.67816 4.69993 4.74367 4.76937 4.80293 4.84106 4.90478 4.95553 5.05424 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 O O O H O O O O O O N H N N N H C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.575873 -0.573598 -0.575200 0.375513 -0.603518 -0.605074 -0.559257 -0.548738 -0.603840 -0.562670 -0.453802 0.361415 -0.570636 -0.440675 -0.467124 0.358226 -0.144099 -0.123786 -0.205104 0.149727 -0.012903 0.178833 0.033308 0.323515 0.394328 0.102964 0.343059 0.370290 -0.112925 0.025945 -0.346082 -0.155436 -0.201701 -0.190874 0.294030 0.569190 -0.096540 -0.135780 0.114068 -0.057197 -0.063313 -0.081824 -0.073042 -0.068833 0.039842 0.137399 0.121657 0.133479 0.111476 0.153247 0.117708 0.125878 0.124419 0.349181 0.325955 0.105990 0.173566 0.179921 0.175752 0.177430 0.175785 0.168301 0.119109 0.117515 0.289134 0.113531 0.117213 0.345503 0.114753 0.153464 0.150637 0.118297 0.178544 0.180823 0.180784 0.178529 0.177354 0.183648 0.131896 0.123912 0.343401 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 7 8 9 10 11 13 14 15 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 O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.226691 -0.247643 -0.199687 -0.603518 -0.605074 -0.559257 -0.203236 -0.603840 -0.219269 -0.092387 -0.281502 -0.440675 -0.108897 -0.006700 -0.002129 0.039851 0.149727 0.140344 0.178833 0.033308 0.323515 0.394328 0.102964 0.343059 0.370290 -0.112925 0.025945 0.021922 -0.049447 0.327538 0.330642 0.294030 0.569190 0.022569 -0.018264 0.344812 0.211020 0.205621 0.277544 0.286272 0.292169 0.295650 1.00000 402.183 8.728 564.199 9.039 18.411 488.411 427.197 11.981 595.626 20.581 14.986 620.694 -1.6468 -0.0003 0.0004 0.0006 4.6693 7.1417 9.2167 16.1445 25.3079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5588 15.4848 25.2276 32.9203 40.4225 43.7734 57.2234 58.2175 59.2929 63.9845 67.9887 85.6902 99.3259 102.5602 109.5968 123.3549 142.9606 146.5627 151.4114 164.4076 179.9628 193.8451 194.8235 200.7423 211.2075 214.9625 219.5538 235.0773 235.7719 238.8785 251.1948 264.8206 269.2582 272.4358 280.4251 295.1975 306.0936 310.1274 318.2764 325.3195 333.1665 339.2930 349.0690 360.1064 364.8301 366.3145 372.8280 380.7385 389.6370 399.0423 409.0080 423.7132 438.8773 450.9729 456.3579 460.2532 462.7892 481.2701 492.8990 495.6586 501.6455 504.3300 515.7916 536.1204 543.4808 552.2373 582.8631 602.5467 609.7761 620.0143 634.9462 641.3055 665.9083 686.0199 699.7652 709.4337 716.5531 728.5907 752.9096 769.8141 776.4452 781.9663 794.7837 802.0210 806.0757 819.6012 829.6546 841.1963 847.6170 855.3993 874.5946 883.1014 894.4148 915.9777 929.1329 939.0788 954.9470 966.8715 969.3243 976.2031 978.4605 987.7881 1002.5618 1008.9202 1009.5981 1028.2133 1037.7428 1039.0539 1044.9965 1059.6347 1064.2531 1069.7956 1072.2031 1074.4565 1089.5406 1094.2981 1104.6206 1113.2556 1123.8263 1126.8944 1132.7283 1134.8677 1146.9925 1158.3253 1178.6002 1183.5273 1187.8620 1198.3789 1202.8926 1204.6572 1206.7351 1212.1534 1219.8859 1224.6387 1240.6814 1249.6488 1253.0966 1257.5294 1263.2010 1276.5498 1287.4304 1303.2171 1310.9763 1315.3015 1318.1584 1330.0977 1338.6336 1341.5494 1345.7958 1350.0242 1353.1989 1357.6779 1364.7451 1366.5081 1368.7123 1374.7989 1378.2066 1384.9208 1393.0439 1401.8597 1402.1932 1415.6717 1419.2468 1422.9977 1427.5112 1437.6276 1441.8983 1450.7908 1451.4107 1458.8956 1468.1919 1476.3843 1483.4863 1486.8700 1489.4270 1494.5568 1496.7075 1497.3536 1498.8943 1500.3766 1501.9618 1503.6140 1505.8043 1510.3483 1512.6543 1513.0865 1519.6513 1523.2727 1525.9619 1542.9362 1558.1620 1608.9573 1624.5782 1645.0263 1650.1659 1669.1836 1674.6150 1726.8664 2701.8117 2941.2275 2948.4393 2996.3747 3001.0821 3019.8904 3053.6414 3062.2425 3062.6693 3066.2791 3078.2815 3096.3526 3099.1948 3102.5738 3103.3712 3110.5419 3113.2652 3113.9320 3121.4323 3127.4872 3132.9362 3145.6550 3167.4147 3173.6404 3180.5859 3184.4295 3193.0476 3196.8144 3204.7215 3209.7383 3213.2576 3242.3244 3243.0102 3430.7635 3435.9589 3765.7152 3790.6399 3794.2083 3823.3351 6.3268 5.8221 5.8874 5.9374 5.7365 7.3696 4.1295 2.8084 3.1210 4.4861 9.7269 6.5784 4.4755 3.9571 2.5322 5.9965 3.7565 4.9526 4.1813 4.0730 2.2042 2.8458 3.2323 2.8314 1.1178 3.2279 2.3620 1.4319 3.1370 3.0734 2.7633 2.5771 1.4891 2.0668 2.1238 3.9815 4.1494 5.0326 5.2074 3.8519 5.2221 3.9860 3.8592 3.4099 3.5386 1.9903 4.2029 3.5521 2.3372 2.6160 2.8404 2.3746 1.6797 3.3681 3.3664 2.9532 3.9697 3.5860 5.0416 4.0525 3.3692 4.3678 4.7218 4.4069 5.5152 4.7502 6.2467 6.4562 4.1888 4.2099 2.1375 4.6132 3.9982 3.2688 1.9751 3.0692 5.2590 4.6253 3.3947 4.4615 4.9401 3.0068 2.0537 5.8320 3.8866 1.7489 6.8913 1.4843 1.9677 4.2994 4.5645 3.6468 1.4339 3.3332 2.6261 2.1625 2.7112 3.3847 2.7425 1.5695 1.6283 1.2961 4.0211 2.6917 2.7902 2.5334 3.5711 2.4303 2.4418 2.0047 1.5072 1.9447 2.3368 1.7985 2.4256 2.7150 2.8948 2.5703 2.3075 2.7145 3.2160 3.0077 3.0390 2.3328 1.7648 2.1898 2.0785 1.9146 1.2626 1.0982 1.6219 2.4379 1.8342 2.3320 1.7490 1.2814 1.6560 2.5324 1.2205 1.7251 1.2266 1.7809 2.4072 1.1848 2.7007 1.1452 1.5901 1.7050 1.8181 1.3176 2.2708 1.2242 3.1175 2.2583 1.2645 2.8814 1.2949 1.8293 2.9105 1.4634 1.3538 1.8166 1.3715 1.4149 1.2991 1.2352 3.6014 1.1783 1.3845 1.1825 1.1946 1.1172 1.0672 1.3896 1.1175 1.0990 1.1123 1.3830 1.0867 1.1105 1.0894 1.5767 1.0666 1.0979 2.4305 1.1005 1.1181 1.0888 1.0638 1.0849 2.1246 5.5570 5.1931 3.8790 2.8833 8.5192 7.6099 9.1628 1.0811 1.0730 1.0726 1.0826 1.0641 1.0592 1.0655 1.0989 1.0392 1.0774 1.1044 1.0860 1.0313 1.0326 1.0604 1.0608 1.0609 1.1009 1.0879 1.0872 1.1016 1.1029 1.1104 1.1108 1.1099 1.0889 1.1086 1.1086 1.0938 1.1083 1.1061 1.0915 1.0808 1.0764 1.0819 1.0658 1.0659 1.0660 1.0669 0.0003 0.0008 0.0022 0.0038 0.0055 0.0083 0.0080 0.0056 0.0065 0.0108 0.0265 0.0285 0.0260 0.0245 0.0179 0.0538 0.0452 0.0627 0.0565 0.0649 0.0421 0.0630 0.0723 0.0672 0.0294 0.0879 0.0671 0.0466 0.1027 0.1033 0.1027 0.1065 0.0636 0.0904 0.0984 0.2044 0.2291 0.2852 0.3108 0.2402 0.3415 0.2704 0.2771 0.2605 0.2775 0.1573 0.3442 0.3034 0.2091 0.2454 0.2800 0.2512 0.1906 0.4036 0.4131 0.3686 0.5009 0.4894 0.7217 0.5866 0.4995 0.6546 0.7401 0.7463 0.9598 0.8535 1.2503 1.3810 0.9177 0.9535 0.5077 1.1178 1.0446 0.9064 0.5698 0.9101 1.5909 1.4466 1.1338 1.5578 1.7547 1.0833 0.7643 2.2102 1.4879 0.6922 2.7948 0.6188 0.8329 1.8535 2.0571 1.6757 0.6758 1.6477 1.3357 1.1236 1.4567 1.8643 1.5182 0.8812 0.9185 0.7451 2.3813 1.6143 1.6756 1.5781 2.2658 1.5459 1.5711 1.3262 1.0058 1.3113 1.5828 1.2233 1.6965 1.9156 2.0811 1.8768 1.7171 2.0310 2.4312 2.2823 2.3556 1.8441 1.4444 1.8073 1.7279 1.6200 1.0764 0.9390 1.3915 2.1105 1.6082 2.0606 1.5862 1.1790 1.5321 2.3595 1.1475 1.6563 1.1979 1.7821 2.4376 1.2076 2.7648 1.1937 1.6788 1.8080 1.9401 1.4148 2.4500 1.3295 3.4210 2.4846 1.3957 3.2087 1.4491 2.0672 3.3278 1.6944 1.5683 2.1450 1.6276 1.6881 1.5597 1.5041 4.4115 1.4613 1.7184 1.4829 1.5172 1.4348 1.3838 1.8101 1.4606 1.4463 1.4681 1.8269 1.4385 1.4729 1.4480 2.1002 1.4250 1.4756 3.2767 1.4844 1.5213 1.4885 1.4595 1.5217 3.0391 8.4757 8.0753 6.1847 4.6258 13.9848 12.5735 16.0990 4.6496 5.4692 5.4938 5.7270 5.6468 5.6914 5.8539 6.0712 5.7431 5.9686 6.1658 6.1343 5.8365 5.8562 6.0172 6.0470 6.0584 6.2897 6.2451 6.2656 6.3707 6.4298 6.5635 6.5918 6.6152 6.5056 6.6597 6.6753 6.6183 6.7272 6.7289 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