Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 73 73 130 130 695 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 448.21279999999973 4 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;12;13;14;15;1;2;3;4;5;6;7;8;9;10;11;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73/rA:73nO0O0O0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6158,-.8606,.3488;-2.1404,-.3285,.6532;.2751,.6181,-.5143;3.2182,.6506,-1.3734;-3.6284,.0878,-1.1448;5.1483,-1.9865,.2597;-1.9784,2.4268,1.1601;5.0873,2.792,.9699;-4.7726,3.147,1.3816;-6.5056,.885,1.0174;1.7377,2.9213,-1.6756;2.335,-3.7306,.1661;-2.5087,-3.2045,.5095;6.7496,.4162,.8898;-5.3156,-2.0059,-1.9602;1.3893,-1.4734,-.0582;-1.139,-1.2016,.1224;.2307,-.5435,.3201;1.2777,-2.8343,.642;-1.2282,-2.5646,.8212;-.0847,-3.4853,.3864;3.4677,-.6189,-.7695;-2.5788,.6099,-.3275;4.9362,-.7186,-.351;5.3099,.4224,.6045;-2.9935,1.9489,.2847;4.9158,1.7742,-.0134;-4.3101,1.8355,1.0505;3.4556,1.7549,-.4934;-5.376,1.1539,.1901;-4.8439,-.1477,-.4248;-5.8337,-.7622,-1.4107;3.0876,3.0221,-1.2611;.3052,1.4053,.0344;5.1319,-1.8885,1.2146;-2.2539,2.2971,2.0705;5.0221,2.4048,1.8459;-4.8064,3.2429,2.3362;-6.2482,.9463,1.9402;1.1683,2.8788,-.9039;2.8138,-4.1365,.9574;1.9267,-4.4656,-.3935;2.9932,-3.2075,-.3935;-2.9842,-3.4421,1.3683;-3.081,-2.5686,-.0273;-2.3437,-4.0439,-.0273;6.8947,.4156,1.8893;7.1688,-.4103,.4882;7.1759,1.239,.4882;-5.0574,-2.6256,-1.2056;-6.0261,-2.4448,-2.5282;-4.5036,-1.8106,-2.5282;1.4211,-1.6058,-1.1397;-1.3468,-1.3268,-.9403;.3532,-.2301,1.3568;1.4225,-2.6948,1.7133;-1.1925,-2.417,1.9006;-.1742,-3.5983,-.694;-.133,-4.3622,1.032;3.1748,-1.3594,-1.5138;-1.7132,.7124,-.9819;5.6006,-.6981,-1.2149;4.8107,.2704,1.5615;-3.0803,2.696,-.5042;5.5759,2.0349,-.8407;-4.157,1.2983,1.9865;2.8168,1.6187,.3792;-5.7233,1.8131,-.6055;-4.6154,-.8359,.389;-5.9153,-.0795,-2.2565;-6.724,-1.0394,-.8462;3.6763,3.0483,-2.1781;3.121,3.8626,-.5678; g16 Output=mol.log NProcShared=64 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=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=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 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=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 16 22 17 23 18 34 22 29 23 31 24 35 26 36 27 37 28 38 30 39 33 40 19 41 42 43 20 44 45 46 25 47 48 49 32 50 51 52 18 19 53 18 20 54 55 21 56 21 57 58 59 24 60 26 61 25 62 27 63 28 64 29 65 30 66 33 67 31 68 32 69 70 71 72 73 1.4302 1.4264 1.4307 1.4264 1.4309 0.96 1.4278 1.4319 1.4291 1.4322 1.4232 0.96 1.4231 0.96 1.4256 0.96 1.4295 0.96 1.4257 0.96 1.4157 0.96 1.4655 1.01 1.01 1.01 1.465 1.01 1.01 1.01 1.4677 1.01 1.01 1.01 1.455 1.01 1.01 1.01 1.533 1.5345 1.09 1.5324 1.5343 1.09 1.09 1.5314 1.09 1.5311 1.09 1.09 1.09 1.5302 1.09 1.5296 1.09 1.5344 1.09 1.5377 1.09 1.5273 1.09 1.5372 1.09 1.53 1.09 1.5266 1.09 1.5347 1.09 1.5262 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 17 18 22 23 24 26 27 28 30 33 19 19 19 41 41 42 20 20 20 44 44 45 25 25 25 47 47 48 32 32 32 50 50 51 1 1 1 18 18 19 2 2 2 18 18 20 3 3 3 16 16 17 12 12 12 16 16 21 13 13 13 17 17 21 19 19 19 20 20 58 1 1 1 4 4 24 2 2 2 5 5 26 6 6 6 22 22 25 14 14 14 24 24 27 7 7 7 23 23 28 8 8 8 25 25 29 9 9 9 26 26 30 4 4 4 27 27 33 10 10 10 28 28 31 5 5 5 30 30 32 15 15 15 31 31 70 11 11 11 29 29 72 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 22 23 34 29 31 35 36 37 38 39 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 18 19 53 19 53 53 18 20 54 20 54 54 16 17 55 17 55 55 16 21 56 21 56 56 17 21 57 21 57 57 20 58 59 58 59 59 4 24 60 24 60 60 5 26 61 26 61 61 22 25 62 25 62 62 24 27 63 27 63 63 23 28 64 28 64 64 25 29 65 29 65 65 26 30 66 30 66 66 27 33 67 33 67 67 28 31 68 31 68 68 30 32 69 32 69 69 31 70 71 70 71 71 29 72 73 72 73 73 111.2021 111.1942 109.4709 113.3791 113.3214 109.471 109.4715 109.4709 109.4713 109.4713 109.4711 109.4712 109.4709 109.4712 109.4712 109.4713 109.4714 109.4712 109.4715 109.4713 109.4714 109.4711 109.4708 109.471 109.4714 109.4712 109.471 109.4715 109.4713 109.4715 109.4712 109.471 109.4709 109.471 109.4717 108.5416 108.2104 108.0199 111.7392 109.9099 110.3139 108.4019 109.4184 107.3603 112.0068 110.2133 109.3224 108.9696 107.5256 108.5249 112.5309 108.9152 110.2847 109.9836 109.1257 107.5531 111.4406 108.9851 109.6704 109.9946 109.2507 107.3644 111.1883 109.1984 109.7646 111.1858 106.4151 106.415 106.4082 106.408 119.9999 112.2029 110.3455 105.0556 109.9564 105.5602 113.6008 112.2469 112.5853 103.3318 110.4624 105.9185 111.9175 108.5673 111.0358 105.4245 110.8286 111.5296 109.3354 110.9036 109.4648 106.1392 109.9414 109.3584 110.979 110.2909 109.3536 105.7737 111.678 109.3859 110.1909 108.6418 109.7933 106.2549 110.9711 111.1023 109.9538 109.0811 108.2736 107.3791 110.5883 110.2485 111.1719 111.044 106.9268 107.3687 112.0605 107.9556 111.4083 108.0391 110.3176 106.5647 111.1974 111.2863 109.3266 110.8672 106.9692 107.5291 112.0513 108.0 111.3505 110.927 105.606 105.6058 107.3119 107.3121 119.9995 108.5411 105.6842 105.6842 108.2293 108.2294 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 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 22 22 22 16 16 16 23 23 23 17 17 17 34 34 34 29 29 29 22 22 22 31 31 31 23 23 23 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 1 1 1 19 19 19 53 53 53 1 1 1 18 18 18 53 53 53 2 2 2 20 20 20 54 54 54 2 2 2 18 18 18 54 54 54 12 12 12 16 16 16 56 56 56 13 13 13 17 17 17 57 57 57 1 1 1 4 4 4 60 60 60 2 2 2 5 5 5 61 61 61 6 6 6 22 22 22 62 62 62 14 14 14 24 24 24 63 63 63 7 7 7 23 23 23 64 64 64 8 8 8 25 25 25 65 65 65 9 9 9 26 26 26 66 66 66 4 4 4 27 27 27 67 67 67 10 10 10 28 28 28 68 68 68 5 5 5 30 30 30 69 69 69 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 16 16 16 22 22 22 17 17 17 23 23 23 18 18 18 22 22 22 29 29 29 23 23 23 31 31 31 24 24 24 26 26 26 27 27 27 28 28 28 30 30 30 33 33 33 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 18 19 53 4 24 60 18 20 54 5 26 61 16 17 55 1 24 60 27 33 67 2 26 61 30 32 69 22 25 62 23 28 64 25 29 65 26 30 66 28 31 68 29 72 73 16 21 56 16 21 56 16 21 56 17 21 57 17 21 57 17 21 57 24 27 63 24 27 63 24 27 63 31 70 71 31 70 71 31 70 71 3 17 55 3 17 55 3 17 55 12 21 56 12 21 56 12 21 56 3 16 55 3 16 55 3 16 55 13 21 57 13 21 57 13 21 57 20 58 59 20 58 59 20 58 59 19 58 59 19 58 59 19 58 59 6 25 62 6 25 62 6 25 62 7 28 64 7 28 64 7 28 64 14 27 63 14 27 63 14 27 63 8 29 65 8 29 65 8 29 65 9 30 66 9 30 66 9 30 66 4 33 67 4 33 67 4 33 67 10 31 68 10 31 68 10 31 68 11 72 73 11 72 73 11 72 73 5 32 69 5 32 69 5 32 69 15 70 71 15 70 71 15 70 71 -118.8886 119.6718 0.2432 88.2794 -148.729 -25.9143 87.8466 -149.7411 -31.2 86.1507 -148.453 -27.5194 -124.606 113.1546 -6.1363 61.7631 -61.4475 175.6471 59.9186 -177.5514 -57.8844 66.2101 -60.3398 178.2797 60.2828 -177.2782 -57.5713 -99.1973 22.8799 141.1808 -104.6406 18.5403 137.1836 -24.8907 96.6322 -144.5044 -117.582 122.015 1.8898 -16.6248 105.1167 -136.3075 63.1269 179.032 -52.7784 129.6582 -107.8087 11.097 -110.3419 12.1912 131.0968 9.6581 132.1912 -108.9032 -125.1178 112.5743 -6.4049 -5.1174 -127.4253 113.5955 114.8824 -7.4255 -126.4047 -127.1459 111.3739 -8.4663 -7.1462 -128.6265 111.5334 112.854 -8.6263 -128.4664 53.7756 169.7262 -62.175 173.7755 -70.274 57.8248 -66.2241 49.7265 177.8252 69.6454 -171.189 -48.5792 -171.1065 -51.9409 70.6689 -48.2918 70.8738 -166.5164 -65.4413 173.4032 52.2353 175.1149 53.9594 -67.2085 52.5307 -68.6248 170.2073 -67.0781 172.9177 51.0816 172.0995 52.0953 -69.7407 50.1536 -69.8506 168.3134 64.6129 -174.2334 -52.9675 -175.1554 -54.0016 67.2643 -52.701 68.4528 -170.2814 -177.9583 -62.49 66.5736 -56.3037 59.1647 -171.7717 64.4636 179.932 -51.0044 177.7628 62.2902 -66.7648 56.174 -59.2985 171.6464 -64.7597 179.7677 50.7126 55.0581 -67.1453 170.7881 179.3511 57.1477 -64.9188 -62.6093 175.1873 53.1207 50.1923 -71.623 166.1269 176.5532 54.7379 -67.5122 -65.6925 172.4922 50.2421 65.5107 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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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 695 A 695 A 1204 695 4165.2903534551 73 1.00e+00 60 T Berny optimization. local minimum Step number 95 out of a maximum of 438 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00198 0.00288 0.00306 0.00351 0.00373 0.00392 0.00470 0.00547 0.00591 0.00651 0.00697 0.00729 0.00761 0.00800 0.00964 0.01021 0.01083 0.01161 0.01322 0.01449 0.01708 0.01983 0.02097 0.02159 0.02304 0.02776 0.02945 0.02990 0.03103 0.03746 0.03919 0.04044 0.04131 0.04243 0.04293 0.04473 0.04506 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A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 2.69466 2.67963 2.70481 2.69965 2.66497 1.85335 2.64051 2.72603 2.66624 2.71438 2.69170 1.83489 2.69794 1.83093 2.67788 1.83289 2.67114 1.83265 2.68241 1.83316 2.67916 1.83394 2.85938 1.93757 1.93925 1.95628 2.84777 1.93678 1.93901 1.93797 2.84931 1.94229 1.93603 1.93840 2.84423 1.93621 1.93431 1.93946 2.90513 2.90677 2.07324 2.92175 2.89298 2.07533 2.07551 2.89662 2.06540 2.89618 2.06551 2.07075 2.06559 2.92605 2.06785 2.91939 2.06049 2.89461 2.06671 2.90732 2.06857 2.88677 2.06796 2.89810 2.07037 2.90077 2.08902 2.87597 2.07481 2.89968 2.06975 2.87512 2.07749 2.06083 2.05675 2.08031 2.06626 2.05261 2.03897 1.88215 2.02372 2.03653 1.87832 1.89430 1.91279 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2.97898 0.80231 -1.28696 -1.27589 2.83062 0.74135 0.95030 -1.25026 2.96217 3.09842 0.89787 -1.17289 -1.15368 2.92895 0.85819 1.13238 -3.00155 -0.88963 -2.98003 -0.83078 1.28114 -0.91915 1.23010 -2.94116 -0.94563 3.13889 1.08217 -3.11860 0.96592 -1.09080 1.04198 -1.15668 3.06979 1.05050 -3.11487 -1.05370 -3.04988 -0.93207 1.12909 -0.99116 1.12666 -3.09537 3.08896 1.04070 -1.11248 -1.04561 -3.09387 1.03614 1.02792 -1.02034 3.10967 -1.03719 3.06000 0.98071 -3.13014 0.96705 -1.11224 1.08609 -1.09991 3.10399 1.19122 -0.96283 -3.01818 -3.02086 1.10827 -0.94708 -0.85351 -3.00756 1.22028 3.14015 1.09416 -1.03094 -0.96794 -3.01393 1.14415 1.10185 -0.94414 -3.06924 0.92734 -1.11946 3.02373 3.02830 0.98151 -1.15849 -1.14176 3.09464 0.95464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000050 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.414572e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 16 22 17 23 18 34 22 29 23 31 24 35 26 36 27 37 28 38 30 39 33 40 19 41 42 43 20 44 45 46 25 47 48 49 32 50 51 52 18 19 53 18 20 54 55 21 56 21 57 58 59 24 60 26 61 25 62 27 63 28 64 29 65 30 66 33 67 31 68 32 69 70 71 72 73 1.426 1.418 1.4313 1.4286 1.4102 0.9808 1.3973 1.4426 1.4109 1.4364 1.4244 0.971 1.4277 0.9689 1.4171 0.9699 1.4135 0.9698 1.4195 0.9701 1.4177 0.9705 1.5131 1.0253 1.0262 1.0352 1.507 1.0249 1.0261 1.0255 1.5078 1.0278 1.0245 1.0258 1.5051 1.0246 1.0236 1.0263 1.5373 1.5382 1.0971 1.5461 1.5309 1.0982 1.0983 1.5328 1.093 1.5326 1.093 1.0958 1.0931 1.5484 1.0943 1.5449 1.0904 1.5318 1.0937 1.5385 1.0946 1.5276 1.0943 1.5336 1.0956 1.535 1.1055 1.5219 1.0979 1.5344 1.0953 1.5214 1.0994 1.0905 1.0884 1.1009 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 18 22 23 24 26 27 28 30 33 19 19 19 41 41 42 20 20 20 44 44 45 25 25 25 47 47 48 32 32 32 50 50 51 1 1 1 18 18 19 2 2 2 18 18 20 3 3 3 16 16 17 12 12 12 16 16 21 13 13 13 17 17 21 19 19 19 20 20 58 1 1 1 4 4 24 2 2 2 5 5 26 6 6 6 22 22 25 14 14 14 24 24 27 7 7 7 23 23 28 8 8 8 25 25 29 9 9 9 26 26 30 4 4 4 27 27 33 10 10 10 28 28 31 5 5 5 30 30 32 15 15 15 31 31 70 11 11 11 29 29 72 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 22 23 34 29 31 35 36 37 38 39 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 18 19 53 19 53 53 18 20 54 20 54 54 16 17 55 17 55 55 16 21 56 21 56 56 17 21 57 21 57 57 20 58 59 58 59 59 4 24 60 24 60 60 5 26 61 26 61 61 22 25 62 25 62 62 24 27 63 27 63 63 23 28 64 28 64 64 25 29 65 29 65 65 26 30 66 30 66 66 27 33 67 33 67 67 28 31 68 31 68 68 30 32 69 32 69 69 31 70 71 70 71 71 29 72 73 72 73 73 117.6061 116.8247 107.8391 115.9504 116.6843 107.6199 108.5354 109.595 106.3513 108.995 107.1798 111.495 112.8166 110.5349 107.0046 106.9034 107.8108 112.0825 108.7126 112.6911 107.8973 107.579 107.6837 108.4065 111.9218 112.4391 108.9764 107.3862 107.569 112.3606 111.6676 109.2128 107.4721 107.5542 108.4147 110.0258 107.1419 110.0044 110.7728 108.1395 110.7637 111.0932 106.8202 109.7179 109.9657 108.9168 110.316 107.85 110.5719 110.8594 111.01 108.2928 108.2443 109.3143 110.5907 104.6778 113.1975 108.3653 110.3245 109.072 110.6678 104.859 112.1762 109.0194 110.7712 108.8298 110.2816 109.9605 110.0601 109.8982 107.8037 113.5607 105.9173 110.5895 112.4362 104.975 109.392 111.2212 109.0063 109.8234 111.3597 105.2518 110.1313 111.2929 111.8811 106.0269 110.1888 107.3018 109.9638 111.3766 108.8928 105.1659 113.2596 109.4381 108.3516 110.7446 112.5766 105.9834 111.3604 107.3611 108.508 110.2087 114.9534 105.757 107.4987 109.9288 108.4363 108.5721 110.9217 110.7511 109.668 108.7159 108.1814 107.8848 105.5685 109.2431 114.7732 110.3449 108.8178 111.3752 112.46 105.5379 109.8169 108.2919 109.1766 110.7197 105.4132 109.9904 111.8178 108.839 110.0269 109.5984 106.5142 108.5273 110.8218 111.392 109.8404 111.1148 111.8334 107.7089 108.6139 109.4369 108.0633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 16 16 16 23 23 23 17 17 17 34 34 34 29 29 29 22 22 22 31 31 31 23 23 23 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 1 1 1 19 19 19 53 53 53 1 1 1 18 18 18 53 53 53 2 2 2 20 20 20 54 54 54 2 2 2 18 18 18 54 54 54 12 12 12 16 16 16 56 56 56 13 13 13 17 17 17 57 57 57 1 1 1 4 4 4 60 60 60 2 2 2 5 5 5 61 61 61 6 6 6 22 22 22 62 62 62 14 14 14 24 24 24 63 63 63 7 7 7 23 23 23 64 64 64 8 8 8 25 25 25 65 65 65 9 9 9 26 26 26 66 66 66 4 4 4 27 27 27 67 67 67 10 10 10 28 28 28 68 68 68 5 5 5 30 30 30 69 69 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 16 16 16 22 22 22 17 17 17 23 23 23 18 18 18 22 22 22 29 29 29 23 23 23 31 31 31 24 24 24 26 26 26 27 27 27 28 28 28 30 30 30 33 33 33 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 18 19 53 4 24 60 18 20 54 5 26 61 16 17 55 1 24 60 27 33 67 2 26 61 30 32 69 22 25 62 23 28 64 25 29 65 26 30 66 28 31 68 29 72 73 16 21 56 16 21 56 16 21 56 17 21 57 17 21 57 17 21 57 24 27 63 24 27 63 24 27 63 31 70 71 31 70 71 31 70 71 3 17 55 3 17 55 3 17 55 12 21 56 12 21 56 12 21 56 3 16 55 3 16 55 3 16 55 13 21 57 13 21 57 13 21 57 20 58 59 20 58 59 20 58 59 19 58 59 19 58 59 19 58 59 6 25 62 6 25 62 6 25 62 7 28 64 7 28 64 7 28 64 14 27 63 14 27 63 14 27 63 8 29 65 8 29 65 8 29 65 9 30 66 9 30 66 9 30 66 4 33 67 4 33 67 4 33 67 10 31 68 10 31 68 10 31 68 11 72 73 11 72 73 11 72 73 5 32 69 5 32 69 5 32 69 15 70 71 15 70 71 15 70 -119.1668 120.3387 -0.1325 87.1244 -149.0045 -30.5826 84.1871 -155.8826 -36.3015 109.2189 -127.62 -6.8818 -154.9535 83.5008 -36.5562 63.4011 -56.8475 -175.6829 64.2029 -172.6368 -55.7701 67.9316 -53.8705 -173.1903 56.443 177.5384 -63.8868 -73.935 49.8227 169.7021 -89.9601 35.4405 153.9105 -73.293 48.3538 167.9395 169.3652 48.7964 -71.3407 -62.2431 61.5187 -179.5432 -41.2265 80.3287 -161.079 169.4227 -65.299 53.5147 -70.1352 55.1431 173.9567 50.6582 175.9365 -65.2498 -168.1228 68.01 -51.477 -48.9417 -172.8089 67.7041 70.3497 -53.5175 -173.0046 176.5624 50.9585 -64.9891 -63.2158 171.1802 55.2327 57.9978 -67.6062 176.4463 66.9598 -173.0984 -54.8878 -172.1917 -52.2499 65.9607 -52.2968 67.645 -174.1445 66.2586 -172.4681 -53.7711 -175.462 -54.1887 64.5083 -53.9107 67.3626 -173.9404 -61.51 174.7352 52.0217 178.4717 54.717 -67.9966 58.477 -65.2777 172.0087 -66.0498 174.2894 55.5631 175.9083 56.2474 -62.4788 54.9114 -64.7494 176.5243 57.7715 -179.2583 -56.1936 178.4245 -58.6052 64.4595 -61.4227 61.5475 -175.3878 -178.3045 -57.4825 61.2693 -55.2525 65.5696 -175.6787 66.3673 -172.8106 -54.0588 179.3337 58.3756 -60.2017 57.2681 -63.6899 177.7327 -64.804 174.238 55.6607 46.1102 -78.6038 161.6897 170.6829 45.969 -73.7375 -73.1036 162.1824 42.4759 54.4481 -71.6342 169.7201 177.5265 51.4442 -67.2015 -66.1012 167.8165 49.1708 64.881 -171.9762 -50.9718 -170.7431 -47.6002 73.4042 -52.6631 70.4797 -168.5159 -54.1807 179.8452 62.0039 -178.6828 55.343 -62.4983 59.7013 -66.2729 175.8859 60.1894 -178.4689 -60.3729 -174.7456 -53.4039 64.692 -56.7893 64.5524 -177.3516 176.984 59.6274 -63.7404 -59.9095 -177.2661 59.3661 58.8952 -58.4614 178.1708 -59.4266 175.3248 56.1904 -179.3437 55.4077 -63.7267 62.2286 -63.02 177.8456 68.2523 -55.1658 -172.9284 -173.0824 63.4995 -54.2631 -48.9022 -172.3204 69.9171 179.9174 62.6909 -59.0685 -55.4588 -172.6854 65.5552 63.1312 -54.0953 -175.8547 53.1325 -64.14 173.2471 173.509 56.2365 -66.3764 -65.4178 177.3097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.21279999999973 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1.03583 1.04698 1.05390 1.06342 1.06549 1.06940 1.07760 1.08120 1.08736 1.09001 1.10218 1.10738 1.11374 1.12552 1.13178 1.14376 1.15268 1.16114 1.17430 1.18232 1.19185 1.19531 1.20506 1.21982 1.22318 1.23078 1.23654 1.24274 1.24529 1.25120 1.27069 1.27505 1.28221 1.28942 1.29797 1.30681 1.32450 1.33019 1.33222 1.34766 1.34951 1.38407 1.38772 1.39306 1.39829 1.40814 1.41165 1.42167 1.43672 1.43922 1.44881 1.46232 1.47230 1.47417 1.48476 1.48535 1.49516 1.50276 1.50316 1.51338 1.51639 1.52097 1.53276 1.53759 1.55308 1.56678 1.56866 1.57163 1.57921 1.59143 1.59583 1.59825 1.60157 1.61275 1.61474 1.61732 1.63144 1.63842 1.64862 1.65872 1.66004 1.67677 1.67716 1.68427 1.70200 1.70497 1.71583 1.72193 1.73334 1.73983 1.74253 1.75657 1.76058 1.76156 1.76820 1.78532 1.78910 1.79338 1.79427 1.80051 1.80538 1.80906 1.81053 1.82008 1.82553 1.82990 1.83848 1.84310 1.84834 1.85044 1.86026 1.86541 1.86916 1.88047 1.88279 1.88352 1.89315 1.90019 1.90396 1.91045 1.91684 1.92317 1.92633 1.93456 1.94245 1.94854 1.95069 1.95237 1.96346 1.96856 1.97101 1.97391 1.97971 1.98474 1.98828 1.99565 2.00190 2.00592 2.01198 2.01925 2.02500 2.03032 2.03440 2.04380 2.04873 2.05427 2.05490 2.06182 2.06384 2.07319 2.07579 2.07724 2.08402 2.09755 2.10751 2.10907 2.11983 2.12340 2.12999 2.13686 2.13916 2.14970 2.15037 2.15383 2.15931 2.16161 2.16440 2.16681 2.17211 2.18132 2.18955 2.19647 2.20067 2.21403 2.21470 2.22679 2.23483 2.24832 2.25202 2.25785 2.26307 2.26665 2.28172 2.29132 2.30037 2.30827 2.31809 2.31976 2.32851 2.32884 2.33554 2.34126 2.35481 2.35767 2.36224 2.37360 2.37692 2.38759 2.39230 2.39515 2.40554 2.41160 2.42299 2.42901 2.44745 2.45059 2.45648 2.46996 2.47725 2.48381 2.48887 2.49684 2.50309 2.50852 2.51808 2.52212 2.53113 2.53972 2.54913 2.55617 2.56341 2.56771 2.57784 2.58331 2.59213 2.59897 2.60367 2.60769 2.61485 2.62166 2.62972 2.63263 2.63723 2.64443 2.65503 2.66454 2.67163 2.67445 2.67685 2.67955 2.68045 2.68765 2.69316 2.69995 2.70145 2.70567 2.71224 2.71569 2.72146 2.72379 2.73370 2.73919 2.74925 2.75530 2.75889 2.75917 2.76425 2.77027 2.78518 2.79260 2.80139 2.80437 2.81436 2.81988 2.82337 2.83119 2.83969 2.84344 2.85157 2.85655 2.86177 2.87007 2.87220 2.87485 2.88519 2.88618 2.89074 2.89895 2.90524 2.90734 2.91587 2.91863 2.93705 2.94517 2.94976 2.95792 2.96227 2.97320 2.97517 2.98258 2.99530 3.00366 3.01155 3.02200 3.02839 3.04620 3.05979 3.06635 3.07338 3.08564 3.09152 3.10955 3.11163 3.13131 3.13306 3.15382 3.15915 3.20051 3.20855 3.21085 3.22574 3.24981 3.25913 3.26619 3.27185 3.28628 3.29165 3.30817 3.33676 3.34078 3.34537 3.35929 3.36661 3.37391 3.39659 3.40567 3.41900 3.42861 3.43038 3.43937 3.44829 3.45003 3.45908 3.46292 3.46987 3.47984 3.49557 3.49892 3.50422 3.50621 3.51700 3.52614 3.53622 3.58586 3.87246 3.87859 3.92269 3.99797 4.00318 4.03610 4.04963 4.09208 4.11973 4.13734 4.15342 4.19244 4.21161 4.22312 4.26151 4.37478 4.39113 4.39788 4.42258 4.43308 4.45072 4.47071 4.51049 4.54158 4.65983 4.67931 4.72744 4.73792 4.75584 4.77007 4.78893 4.83766 4.85094 1-A. 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 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.532856 -0.546296 -0.583905 -0.507434 -0.526085 -0.548389 -0.571700 -0.555589 -0.566198 -0.562887 -0.582513 -0.541782 -0.525157 -0.512616 -0.525701 0.162855 0.164656 0.155412 -0.033191 -0.046173 -0.202049 0.368444 0.359791 0.151342 -0.078603 0.166839 0.177175 0.118909 0.090064 0.142082 0.138973 -0.111569 0.073428 0.354470 0.349745 0.350352 0.347625 0.334130 0.340279 0.335084 0.391039 0.383642 0.364599 0.392749 0.383694 0.385110 0.379682 0.384661 0.382290 0.383354 0.389405 0.379045 0.159309 0.157775 0.138598 0.209548 0.209837 0.177964 0.188915 0.149819 0.151098 0.174711 0.193245 0.149744 0.157170 0.110703 0.133819 0.143166 0.139349 0.199424 0.203928 0.106944 0.124701 4.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3007 38.3540 -4.8225 38.7244 252.1292 -63.0803 -142.8054 -55.7042 -65.7505 10.5936 236.7147 -78.4948 -158.2199 -55.7042 -65.7505 10.5936 108.7593 556.8714 -31.6735 -49.2599 360.9121 4.0803 -59.9798 48.7967 -35.5538 -32.6231 -837.6555 -2909.9730 -1000.0337 -2331.0516 -2955.1668 -104.6306 -47.4853 -276.8916 126.8978 -2493.5294 -1715.2533 -789.6404 514.2315 -172.8318 -133.2987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1755.896 6.902E-9 4.462E-6 171.6830103,-56.4277975,-115.2552128,46.3136783,54.9728484,11.6849949 C01 [X(C18H40N4O11)] -0.5131289 -15.1544575 1.4817314 0.000001044 0.000003629 -0.000001870 0.000000800 -0.000003910 0.000000578 -0.000001418 0.000001867 0.000001201 -0.000001845 0.000006951 0.000001326 -0.000000447 -0.000003854 0.000001529 0.000002461 0.000006519 -0.000003720 -0.000003387 -0.000003434 0.000004063 -0.000004541 0.000006436 0.000004056 -0.000004370 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;12;13;14;15;1;2;3;4;5;6;7;8;9;10;11;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73/rA:73nO0O0O0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6553,-.8749,.2313;-2.211,-.6238,.3013;.3215,.5435,-.6239;3.4131,.7006,-1.3469;-3.9579,-.0019,-1.1313;5.0976,-1.841,.7195;-1.5492,2.0594,.7503;5.2415,3.0267,.874;-4.0568,3.0017,1.741;-6.3417,1.2954,1.3919;1.6856,2.9649,-1.5964;2.5645,-3.7149,.1211;-2.4229,-3.402,.3539;6.6664,.6404,1.3092;-5.978,-1.664,-1.8576;1.4552,-1.5106,-.2034;-1.0823,-1.3829,-.1443;.24,-.6357,.1452;1.3747,-2.8677,.5161;-1.1111,-2.7094,.6194;.0654,-3.6177,.2458;3.6202,-.5481,-.755;-2.7098,.3739,-.5912;4.9964,-.6481,-.0524;5.2498,.6029,.7943;-2.8046,1.7199,.1611;4.9576,1.9138,.0439;-3.9457,1.7105,1.1767;3.5139,1.8401,-.4681;-5.2521,1.3015,.4822;-5.067,-.0503,-.2198;-6.2741,-.4156,-1.0707;3.0697,3.0362,-1.2977;-.1716,1.2462,-.1496;4.5519,-1.724,1.5141;-1.5176,1.6866,1.644;4.5565,3.107,1.5559;-4.8853,3.009,2.2451;-6.1715,.6374,2.0841;1.4874,2.0411,-1.8182;2.6408,-4.5523,.7078;2.5199,-4.0341,-.8532;3.4446,-3.1829,.2399;-2.5761,-4.193,.9873;-3.185,-2.7302,.4982;-2.4966,-3.7551,-.6061;6.8029,1.5219,1.8199;6.8656,-.1433,1.9383;7.3588,.614,.5528;-5.8762,-2.4881,-1.2574;-6.717,-1.8673,-2.5361;-5.0954,-1.5409,-2.3667;1.4762,-1.6479,-1.2917;-1.1601,-1.5632,-1.2248;.2773,-.4059,1.2186;1.5,-2.697,1.5883;-1.1155,-2.5025,1.6926;.001,-3.9007,-.8109;.031,-4.5344,.84;3.582,-1.2631,-1.5825;-2.0432,.4695,-1.4488;5.756,-.7295,-.8349;4.6205,.5706,1.6894;-3.0081,2.4962,-.5828;5.6268,2.0075,-.8185;-3.7202,.9602,1.9567;2.8173,1.7128,.3709;-5.4977,2.0641,-.2646;-4.8945,-.8248,.5412;-6.4857,.3675,-1.7997;-7.1538,-.595,-.4555;3.6838,3.0784,-2.2104;3.2407,3.9557,-.7312; Gaussian 16 GINC-ART GMALLOCI remark line goes here 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 0 448.21279999999973 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remark line goes here Redundant internal coordinates found in file. (old form). Charge = 4 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 16 22 17 23 18 34 22 29 23 31 24 35 26 36 27 37 28 38 30 39 33 40 19 41 42 43 20 44 45 46 25 47 48 49 32 50 51 52 18 19 53 18 20 54 55 21 56 21 57 58 59 24 60 26 61 25 62 27 63 28 64 29 65 30 66 33 67 31 68 32 69 70 71 72 73 1.426 1.418 1.4313 1.4286 1.4102 0.9808 1.3973 1.4426 1.4109 1.4364 1.4244 0.971 1.4277 0.9689 1.4171 0.9699 1.4135 0.9698 1.4195 0.9701 1.4177 0.9705 1.5131 1.0253 1.0262 1.0352 1.507 1.0249 1.0261 1.0255 1.5078 1.0278 1.0245 1.0258 1.5051 1.0246 1.0236 1.0263 1.5373 1.5382 1.0971 1.5461 1.5309 1.0982 1.0983 1.5328 1.093 1.5326 1.093 1.0958 1.0931 1.5484 1.0943 1.5449 1.0904 1.5318 1.0937 1.5385 1.0946 1.5276 1.0943 1.5336 1.0956 1.535 1.1055 1.5219 1.0979 1.5344 1.0953 1.5214 1.0994 1.0905 1.0884 1.1009 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 17 18 22 23 24 26 27 28 30 33 19 19 19 41 41 42 20 20 20 44 44 45 25 25 25 47 47 48 32 32 32 50 50 51 1 1 1 18 18 19 2 2 2 18 18 20 3 3 3 16 16 17 12 12 12 16 16 21 13 13 13 17 17 21 19 19 19 20 20 58 1 1 1 4 4 24 2 2 2 5 5 26 6 6 6 22 22 25 14 14 14 24 24 27 7 7 7 23 23 28 8 8 8 25 25 29 9 9 9 26 26 30 4 4 4 27 27 33 10 10 10 28 28 31 5 5 5 30 30 32 15 15 15 31 31 70 11 11 11 29 29 72 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 22 23 34 29 31 35 36 37 38 39 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 18 19 53 19 53 53 18 20 54 20 54 54 16 17 55 17 55 55 16 21 56 21 56 56 17 21 57 21 57 57 20 58 59 58 59 59 4 24 60 24 60 60 5 26 61 26 61 61 22 25 62 25 62 62 24 27 63 27 63 63 23 28 64 28 64 64 25 29 65 29 65 65 26 30 66 30 66 66 27 33 67 33 67 67 28 31 68 31 68 68 30 32 69 32 69 69 31 70 71 70 71 71 29 72 73 72 73 73 117.6061 116.8247 107.8391 115.9504 116.6843 107.6199 108.5354 109.595 106.3513 108.995 107.1798 111.495 112.8166 110.5349 107.0046 106.9034 107.8108 112.0825 108.7126 112.6911 107.8973 107.579 107.6837 108.4065 111.9218 112.4391 108.9764 107.3862 107.569 112.3606 111.6676 109.2128 107.4721 107.5542 108.4147 110.0258 107.1419 110.0044 110.7728 108.1395 110.7637 111.0932 106.8202 109.7179 109.9657 108.9168 110.316 107.85 110.5719 110.8594 111.01 108.2928 108.2443 109.3143 110.5907 104.6778 113.1975 108.3653 110.3245 109.072 110.6678 104.859 112.1762 109.0194 110.7712 108.8298 110.2816 109.9605 110.0601 109.8982 107.8037 113.5607 105.9173 110.5895 112.4362 104.975 109.392 111.2212 109.0063 109.8234 111.3597 105.2518 110.1313 111.2929 111.8811 106.0269 110.1888 107.3018 109.9638 111.3766 108.8928 105.1659 113.2596 109.4381 108.3516 110.7446 112.5766 105.9834 111.3604 107.3611 108.508 110.2087 114.9534 105.757 107.4987 109.9288 108.4363 108.5721 110.9217 110.7511 109.668 108.7159 108.1814 107.8848 105.5685 109.2431 114.7732 110.3449 108.8178 111.3752 112.46 105.5379 109.8169 108.2919 109.1766 110.7197 105.4132 109.9904 111.8178 108.839 110.0269 109.5984 106.5142 108.5273 110.8218 111.392 109.8404 111.1148 111.8334 107.7089 108.6139 109.4369 108.0633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 22 16 16 16 23 23 23 17 17 17 34 34 34 29 29 29 22 22 22 31 31 31 23 23 23 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 1 1 1 19 19 19 53 53 53 1 1 1 18 18 18 53 53 53 2 2 2 20 20 20 54 54 54 2 2 2 18 18 18 54 54 54 12 12 12 16 16 16 56 56 56 13 13 13 17 17 17 57 57 57 1 1 1 4 4 4 60 60 60 2 2 2 5 5 5 61 61 61 6 6 6 22 22 22 62 62 62 14 14 14 24 24 24 63 63 63 7 7 7 23 23 23 64 64 64 8 8 8 25 25 25 65 65 65 9 9 9 26 26 26 66 66 66 4 4 4 27 27 27 67 67 67 10 10 10 28 28 28 68 68 68 5 5 5 30 30 30 69 69 69 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 16 16 16 22 22 22 17 17 17 23 23 23 18 18 18 22 22 22 29 29 29 23 23 23 31 31 31 24 24 24 26 26 26 27 27 27 28 28 28 30 30 30 33 33 33 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 18 19 53 4 24 60 18 20 54 5 26 61 16 17 55 1 24 60 27 33 67 2 26 61 30 32 69 22 25 62 23 28 64 25 29 65 26 30 66 28 31 68 29 72 73 16 21 56 16 21 56 16 21 56 17 21 57 17 21 57 17 21 57 24 27 63 24 27 63 24 27 63 31 70 71 31 70 71 31 70 71 3 17 55 3 17 55 3 17 55 12 21 56 12 21 56 12 21 56 3 16 55 3 16 55 3 16 55 13 21 57 13 21 57 13 21 57 20 58 59 20 58 59 20 58 59 19 58 59 19 58 59 19 58 59 6 25 62 6 25 62 6 25 62 7 28 64 7 28 64 7 28 64 14 27 63 14 27 63 14 27 63 8 29 65 8 29 65 8 29 65 9 30 66 9 30 66 9 30 66 4 33 67 4 33 67 4 33 67 10 31 68 10 31 68 10 31 68 11 72 73 11 72 73 11 72 73 5 32 69 5 32 69 5 32 69 15 70 71 15 70 71 15 70 71 -119.1668 120.3387 -0.1325 87.1244 -149.0045 -30.5826 84.1871 -155.8826 -36.3015 109.2189 -127.62 -6.8818 -154.9535 83.5008 -36.5562 63.4011 -56.8475 -175.6829 64.2029 -172.6368 -55.7701 67.9316 -53.8705 -173.1903 56.443 177.5384 -63.8868 -73.935 49.8227 169.7021 -89.9601 35.4405 153.9105 -73.293 48.3538 167.9395 169.3652 48.7964 -71.3407 -62.2431 61.5187 -179.5432 -41.2265 80.3287 -161.079 169.4227 -65.299 53.5147 -70.1352 55.1431 173.9567 50.6582 175.9365 -65.2498 -168.1228 68.01 -51.477 -48.9417 -172.8089 67.7041 70.3497 -53.5175 -173.0046 176.5624 50.9585 -64.9891 -63.2158 171.1802 55.2327 57.9978 -67.6062 176.4463 66.9598 -173.0984 -54.8878 -172.1917 -52.2499 65.9607 -52.2968 67.645 -174.1445 66.2586 -172.4681 -53.7711 -175.462 -54.1887 64.5083 -53.9107 67.3626 -173.9404 -61.51 174.7352 52.0217 178.4717 54.717 -67.9966 58.477 -65.2777 172.0087 -66.0498 174.2894 55.5631 175.9083 56.2474 -62.4788 54.9114 -64.7494 176.5243 57.7715 -179.2583 -56.1936 178.4245 -58.6052 64.4595 -61.4227 61.5475 -175.3878 -178.3045 -57.4825 61.2693 -55.2525 65.5696 -175.6787 66.3673 -172.8106 -54.0588 179.3337 58.3756 -60.2017 57.2681 -63.6899 177.7327 -64.804 174.238 55.6607 46.1102 -78.6038 161.6897 170.6829 45.969 -73.7375 -73.1036 162.1824 42.4759 54.4481 -71.6342 169.7201 177.5265 51.4442 -67.2015 -66.1012 167.8165 49.1708 64.881 -171.9762 -50.9718 -170.7431 -47.6002 73.4042 -52.6631 70.4797 -168.5159 -54.1807 179.8452 62.0039 -178.6828 55.343 -62.4983 59.7013 -66.2729 175.8859 60.1894 -178.4689 -60.3729 -174.7456 -53.4039 64.692 -56.7893 64.5524 -177.3516 176.984 59.6274 -63.7404 -59.9095 -177.2661 59.3661 58.8952 -58.4614 178.1708 -59.4266 175.3248 56.1904 -179.3437 55.4077 -63.7267 62.2286 -63.02 177.8456 68.2523 -55.1658 -172.9284 -173.0824 63.4995 -54.2631 -48.9022 -172.3204 69.9171 179.9174 62.6909 -59.0685 -55.4588 -172.6854 65.5552 63.1312 -54.0953 -175.8547 53.1325 -64.14 173.2471 173.509 56.2365 -66.3764 -65.4178 177.3097 54.6968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00175 0.00235 0.00297 0.00315 0.00330 0.00366 0.00384 0.00391 0.00545 0.00602 0.00630 0.00655 0.00669 0.00744 0.00783 0.00814 0.00823 0.01062 0.01202 0.01309 0.01412 0.01617 0.01755 0.01981 0.02015 0.02441 0.02510 0.02713 0.02814 0.03639 0.03776 0.03812 0.03924 0.04014 0.04076 0.04228 0.04325 0.04391 0.04454 0.04478 0.04511 0.04585 0.04724 0.04756 0.04792 0.04827 0.04841 0.04863 0.04933 0.04969 0.05030 0.05055 0.05094 0.05113 0.05163 0.05300 0.05321 0.05346 0.05496 0.05549 0.05569 0.05583 0.05664 0.05977 0.06111 0.06161 0.06208 0.06241 0.06279 0.06504 0.06558 0.06584 0.06672 0.06745 0.07002 0.07157 0.07297 0.07348 0.07515 0.07660 0.07712 0.07791 0.08119 0.08420 0.08803 0.09446 0.09676 0.10142 0.10432 0.10580 0.11113 0.11644 0.12088 0.12243 0.12531 0.12654 0.12690 0.12823 0.13165 0.13333 0.13913 0.14196 0.14378 0.14452 0.14561 0.14741 0.15252 0.15321 0.15517 0.15830 0.15893 0.16165 0.16314 0.16496 0.16661 0.16962 0.17478 0.18120 0.18313 0.18578 0.18748 0.19098 0.19354 0.19502 0.19670 0.19870 0.20077 0.20456 0.20823 0.21109 0.21893 0.22703 0.23197 0.23724 0.24072 0.24197 0.24398 0.24825 0.25326 0.25644 0.26077 0.26127 0.26557 0.26788 0.27215 0.27333 0.27735 0.28316 0.28458 0.28720 0.28869 0.29322 0.29677 0.30571 0.30645 0.30834 0.31208 0.31481 0.31865 0.32243 0.32556 0.32583 0.32728 0.33101 0.33325 0.33385 0.33576 0.33764 0.33817 0.33864 0.33992 0.34083 0.34411 0.34508 0.34520 0.34776 0.34799 0.34986 0.35287 0.35437 0.36045 0.36668 0.37605 0.37811 0.38413 0.38774 0.39132 0.39214 0.39775 0.39965 0.41233 0.42275 0.42709 0.42764 0.42879 0.42991 0.43167 0.43348 0.43453 0.43571 0.43699 0.43944 0.45372 0.45572 0.50767 0.51132 0.51142 0.51303 0.51430 0.51754 0.51920 0.69777 Angle between quadratic step and forces= 73.94 degrees. 1 2 0.00001213 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 2.69466 2.67963 2.70481 2.69965 2.66497 1.85335 2.64051 2.72603 2.66624 2.71438 2.69170 1.83489 2.69794 1.83093 2.67788 1.83289 2.67114 1.83265 2.68241 1.83316 2.67916 1.83394 2.85938 1.93757 1.93925 1.95628 2.84777 1.93678 1.93901 1.93797 2.84931 1.94229 1.93603 1.93840 2.84423 1.93621 1.93431 1.93946 2.90513 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0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.69466 2.67963 2.70481 2.69965 2.66497 1.85335 2.64051 2.72603 2.66624 2.71438 2.69170 1.83489 2.69794 1.83093 2.67788 1.83289 2.67113 1.83265 2.68241 1.83316 2.67916 1.83394 2.85938 1.93757 1.93925 1.95628 2.84777 1.93678 1.93901 1.93797 2.84932 1.94230 1.93603 1.93840 2.84423 1.93622 1.93431 1.93946 2.90513 2.90677 2.07324 2.92175 2.89298 2.07533 2.07551 2.89662 2.06540 2.89618 2.06551 2.07075 2.06559 2.92605 2.06785 2.91939 2.06049 2.89461 2.06671 2.90732 2.06857 2.88677 2.06796 2.89810 2.07037 2.90077 2.08902 2.87597 2.07480 2.89968 2.06975 2.87512 2.07749 2.06083 2.05675 2.08031 2.06626 2.05262 2.03898 1.88215 2.02372 2.03653 1.87832 1.89430 1.91279 1.85618 1.90232 1.87064 1.94596 1.96902 1.92920 1.86758 1.86582 1.88165 1.95621 1.89739 1.96683 1.88317 1.87761 1.87943 1.89205 1.95341 1.96243 1.90200 1.87424 1.87743 1.96106 1.94897 1.90612 1.87574 1.87717 1.89219 1.92031 1.86998 1.91994 1.93335 1.88739 1.93319 1.93894 1.86436 1.91494 1.91926 1.90096 1.92538 1.88234 1.92984 1.93486 1.93749 1.89007 1.88922 1.90789 1.93017 1.82697 1.97567 1.89133 1.92553 1.90366 1.93152 1.83013 1.95784 1.90275 1.93332 1.89944 1.92478 1.91917 1.92091 1.91809 1.88153 1.98201 1.84861 1.93015 1.96238 1.83216 1.90925 1.94118 1.90252 1.91678 1.94359 1.83699 1.92215 1.94243 1.95270 1.85052 1.92316 1.87277 1.91923 1.94389 1.90053 1.83549 1.97675 1.91006 1.89109 1.93286 1.96483 1.84976 1.94361 1.87381 1.89382 1.92351 2.00631 1.84581 1.87621 1.91862 1.89257 1.89494 1.93595 1.93297 1.91407 1.89745 1.88812 1.88295 1.84252 1.90665 2.00317 1.92588 1.89923 1.94386 1.96280 1.84199 1.91667 1.89005 1.90549 1.93242 1.83981 1.91969 1.95159 1.89960 1.92033 1.91285 1.85902 1.89416 1.93421 1.94416 1.91708 1.93932 1.95186 1.87987 1.89567 1.91003 1.88606 -2.07985 2.10031 -0.00231 1.52060 -2.60062 -0.53377 1.46934 -2.72066 -0.63358 1.90623 -2.22739 -0.12011 -2.70445 1.45736 -0.63802 1.10656 -0.99218 -3.06625 1.12055 -3.01309 -0.97337 1.18563 -0.94021 -3.02274 0.98511 3.09863 -1.11504 -1.29041 0.86956 2.96186 -1.57010 0.61856 2.68625 -1.27919 0.84394 2.93111 2.95599 0.85166 -1.24512 -1.08634 1.07371 -3.13361 -0.71954 1.40200 -2.81136 2.95700 -1.13967 0.93403 -1.22408 0.96244 3.03613 0.88416 3.07068 -1.13881 -2.93428 1.18701 -0.89843 -0.85418 -3.01607 1.18167 1.22784 -0.93404 -3.01949 3.08158 0.88938 -1.13429 -1.10334 2.98764 0.96398 1.01224 -1.17996 3.07956 1.16867 -3.02113 -0.95797 -3.00531 -0.91193 1.15124 -0.91275 1.18063 -3.03939 1.15644 -3.01013 -0.93848 -3.06238 -0.94577 1.12589 -0.94091 1.17570 -3.03583 -1.07355 3.04970 0.90795 3.11492 0.95499 -1.18677 1.02061 -1.13931 3.00212 -1.15279 3.04192 0.96976 3.07018 0.98170 -1.09046 0.95838 -1.13009 3.08093 1.00830 -3.12865 -0.98076 3.11409 -1.02285 1.12503 -1.07203 1.07421 -3.06109 -3.11200 -1.00326 1.06935 -0.96434 1.14440 -3.06617 1.15833 -3.01612 -0.94351 3.12996 1.01885 -1.05072 0.99952 -1.11160 3.10202 -1.13104 3.04103 0.97146 0.80478 -1.37189 2.82202 2.97899 0.80231 -1.28696 -1.27589 2.83062 0.74135 0.95030 -1.25025 2.96217 3.09842 0.89787 -1.17289 -1.15368 2.92895 0.85819 1.13239 -3.00155 -0.88963 -2.98003 -0.83078 1.28114 -0.91915 1.23010 -2.94116 -0.94563 3.13889 1.08217 -3.11860 0.96592 -1.09080 1.04199 -1.15668 3.06979 1.05050 -3.11487 -1.05371 -3.04989 -0.93207 1.12909 -0.99116 1.12665 -3.09537 3.08895 1.04070 -1.11248 -1.04562 -3.09387 1.03613 1.02792 -1.02034 3.10967 -1.03719 3.06000 0.98071 -3.13014 0.96705 -1.11224 1.08609 -1.09991 3.10399 1.19122 -0.96283 -3.01818 -3.02086 1.10827 -0.94708 -0.85351 -3.00756 1.22028 3.14015 1.09416 -1.03094 -0.96794 -3.01393 1.14416 1.10185 -0.94414 -3.06924 0.92734 -1.11946 3.02373 3.02830 0.98151 -1.15849 -1.14176 3.09464 0.95464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000056 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.108878e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 16 22 17 23 18 34 22 29 23 31 24 35 26 36 27 37 28 38 30 39 33 40 19 41 42 43 20 44 45 46 25 47 48 49 32 50 51 52 18 19 53 18 20 54 55 21 56 21 57 58 59 24 60 26 61 25 62 27 63 28 64 29 65 30 66 33 67 31 68 32 69 70 71 72 73 1.426 1.418 1.4313 1.4286 1.4102 0.9808 1.3973 1.4426 1.4109 1.4364 1.4244 0.971 1.4277 0.9689 1.4171 0.9699 1.4135 0.9698 1.4195 0.9701 1.4177 0.9705 1.5131 1.0253 1.0262 1.0352 1.507 1.0249 1.0261 1.0255 1.5078 1.0278 1.0245 1.0258 1.5051 1.0246 1.0236 1.0263 1.5373 1.5382 1.0971 1.5461 1.5309 1.0982 1.0983 1.5328 1.093 1.5326 1.093 1.0958 1.0931 1.5484 1.0943 1.5449 1.0904 1.5318 1.0937 1.5385 1.0946 1.5276 1.0943 1.5336 1.0956 1.535 1.1055 1.5219 1.0979 1.5344 1.0953 1.5214 1.0994 1.0905 1.0884 1.1009 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 18 22 23 24 26 27 28 30 33 19 19 19 41 41 42 20 20 20 44 44 45 25 25 25 47 47 48 32 32 32 50 50 51 1 1 1 18 18 19 2 2 2 18 18 20 3 3 3 16 16 17 12 12 12 16 16 21 13 13 13 17 17 21 19 19 19 20 20 58 1 1 1 4 4 24 2 2 2 5 5 26 6 6 6 22 22 25 14 14 14 24 24 27 7 7 7 23 23 28 8 8 8 25 25 29 9 9 9 26 26 30 4 4 4 27 27 33 10 10 10 28 28 31 5 5 5 30 30 32 15 15 15 31 31 70 11 11 11 29 29 72 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 22 23 34 29 31 35 36 37 38 39 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 18 19 53 19 53 53 18 20 54 20 54 54 16 17 55 17 55 55 16 21 56 21 56 56 17 21 57 21 57 57 20 58 59 58 59 59 4 24 60 24 60 60 5 26 61 26 61 61 22 25 62 25 62 62 24 27 63 27 63 63 23 28 64 28 64 64 25 29 65 29 65 65 26 30 66 30 66 66 27 33 67 33 67 67 28 31 68 31 68 68 30 32 69 32 69 69 31 70 71 70 71 71 29 72 73 72 73 73 117.6061 116.8247 107.8391 115.9504 116.6843 107.6199 108.5354 109.595 106.3513 108.995 107.1798 111.495 112.8166 110.5349 107.0046 106.9034 107.8108 112.0825 108.7126 112.6911 107.8973 107.579 107.6837 108.4065 111.9218 112.4391 108.9764 107.3862 107.569 112.3606 111.6676 109.2128 107.4721 107.5542 108.4147 110.0258 107.1419 110.0044 110.7728 108.1395 110.7637 111.0932 106.8202 109.7179 109.9657 108.9168 110.316 107.85 110.5719 110.8594 111.01 108.2928 108.2443 109.3143 110.5907 104.6778 113.1975 108.3653 110.3245 109.072 110.6678 104.859 112.1762 109.0194 110.7712 108.8298 110.2816 109.9605 110.0601 109.8982 107.8037 113.5607 105.9173 110.5895 112.4362 104.975 109.392 111.2212 109.0063 109.8234 111.3597 105.2518 110.1313 111.2929 111.8811 106.0269 110.1888 107.3018 109.9638 111.3766 108.8928 105.1659 113.2596 109.4381 108.3516 110.7446 112.5766 105.9834 111.3604 107.3611 108.508 110.2087 114.9534 105.757 107.4987 109.9288 108.4363 108.5721 110.9217 110.7511 109.668 108.7159 108.1814 107.8848 105.5685 109.2431 114.7732 110.3449 108.8178 111.3752 112.46 105.5379 109.8169 108.2919 109.1766 110.7197 105.4132 109.9904 111.8178 108.839 110.0269 109.5984 106.5142 108.5273 110.8218 111.392 109.8404 111.1148 111.8334 107.7089 108.6139 109.4369 108.0633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 16 16 16 23 23 23 17 17 17 34 34 34 29 29 29 22 22 22 31 31 31 23 23 23 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 1 1 1 19 19 19 53 53 53 1 1 1 18 18 18 53 53 53 2 2 2 20 20 20 54 54 54 2 2 2 18 18 18 54 54 54 12 12 12 16 16 16 56 56 56 13 13 13 17 17 17 57 57 57 1 1 1 4 4 4 60 60 60 2 2 2 5 5 5 61 61 61 6 6 6 22 22 22 62 62 62 14 14 14 24 24 24 63 63 63 7 7 7 23 23 23 64 64 64 8 8 8 25 25 25 65 65 65 9 9 9 26 26 26 66 66 66 4 4 4 27 27 27 67 67 67 10 10 10 28 28 28 68 68 68 5 5 5 30 30 30 69 69 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 16 16 16 22 22 22 17 17 17 23 23 23 18 18 18 22 22 22 29 29 29 23 23 23 31 31 31 24 24 24 26 26 26 27 27 27 28 28 28 30 30 30 33 33 33 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 18 19 53 4 24 60 18 20 54 5 26 61 16 17 55 1 24 60 27 33 67 2 26 61 30 32 69 22 25 62 23 28 64 25 29 65 26 30 66 28 31 68 29 72 73 16 21 56 16 21 56 16 21 56 17 21 57 17 21 57 17 21 57 24 27 63 24 27 63 24 27 63 31 70 71 31 70 71 31 70 71 3 17 55 3 17 55 3 17 55 12 21 56 12 21 56 12 21 56 3 16 55 3 16 55 3 16 55 13 21 57 13 21 57 13 21 57 20 58 59 20 58 59 20 58 59 19 58 59 19 58 59 19 58 59 6 25 62 6 25 62 6 25 62 7 28 64 7 28 64 7 28 64 14 27 63 14 27 63 14 27 63 8 29 65 8 29 65 8 29 65 9 30 66 9 30 66 9 30 66 4 33 67 4 33 67 4 33 67 10 31 68 10 31 68 10 31 68 11 72 73 11 72 73 11 72 73 5 32 69 5 32 69 5 32 69 15 70 71 15 70 71 15 70 -119.1668 120.3387 -0.1325 87.1244 -149.0045 -30.5826 84.1871 -155.8826 -36.3015 109.2189 -127.62 -6.8818 -154.9535 83.5008 -36.5562 63.4011 -56.8475 -175.6829 64.2029 -172.6368 -55.7701 67.9316 -53.8705 -173.1903 56.443 177.5384 -63.8868 -73.935 49.8227 169.7021 -89.9601 35.4405 153.9105 -73.293 48.3538 167.9395 169.3652 48.7964 -71.3407 -62.2431 61.5187 -179.5432 -41.2265 80.3287 -161.079 169.4227 -65.299 53.5147 -70.1352 55.1431 173.9567 50.6582 175.9365 -65.2498 -168.1228 68.01 -51.477 -48.9417 -172.8089 67.7041 70.3497 -53.5175 -173.0046 176.5624 50.9585 -64.9891 -63.2158 171.1802 55.2327 57.9978 -67.6062 176.4463 66.9598 -173.0984 -54.8878 -172.1917 -52.2499 65.9607 -52.2968 67.645 -174.1445 66.2586 -172.4681 -53.7711 -175.462 -54.1887 64.5083 -53.9107 67.3626 -173.9404 -61.51 174.7352 52.0217 178.4717 54.717 -67.9966 58.477 -65.2777 172.0087 -66.0498 174.2894 55.5631 175.9083 56.2474 -62.4788 54.9114 -64.7494 176.5243 57.7715 -179.2583 -56.1936 178.4245 -58.6052 64.4595 -61.4227 61.5475 -175.3878 -178.3045 -57.4825 61.2693 -55.2525 65.5696 -175.6787 66.3673 -172.8106 -54.0588 179.3337 58.3756 -60.2017 57.2681 -63.6899 177.7327 -64.804 174.238 55.6607 46.1102 -78.6038 161.6897 170.6829 45.969 -73.7375 -73.1036 162.1824 42.4759 54.4481 -71.6342 169.7201 177.5265 51.4442 -67.2015 -66.1012 167.8165 49.1708 64.881 -171.9762 -50.9718 -170.7431 -47.6002 73.4042 -52.6631 70.4797 -168.5159 -54.1807 179.8452 62.0039 -178.6828 55.343 -62.4983 59.7013 -66.2729 175.8859 60.1894 -178.4689 -60.3729 -174.7456 -53.4039 64.692 -56.7893 64.5524 -177.3516 176.984 59.6274 -63.7404 -59.9095 -177.2661 59.3661 58.8952 -58.4614 178.1708 -59.4266 175.3248 56.1904 -179.3437 55.4077 -63.7267 62.2286 -63.02 177.8456 68.2523 -55.1658 -172.9284 -173.0824 63.4995 -54.2631 -48.9022 -172.3204 69.9171 179.9174 62.6909 -59.0685 -55.4588 -172.6854 65.5552 63.1312 -54.0953 -175.8547 53.1325 -64.14 173.2471 173.509 56.2365 -66.3764 -65.4178 177.3097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 695 A 695 A 695 1204 695 130 130 4144.7876887761 73 73 73 1.00e+00 60 T 0.2114920 0.0644000 0.0540416 1 -1755.89600001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Estimated number of processors is: 49 CalDSu exits because no D1Ps are significant. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 222 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.46D+02 1.09D+00. Estimated number of processors is: 49 AX will form 3 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 222 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 1.22D+01 2.46D-01. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 219 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 1.07D-01 1.75D-02. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 219 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.86D-04 9.66D-04. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 219 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 3.99D-07 2.95D-05. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 115 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 3.45D-10 8.48D-07. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 4 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 2.82D-13 4.35D-08. 2 vectors produced by pass 7 Test12= 7.35D-14 1.00D-09 XBig12= 2.49D-16 1.77D-09. Estimated number of processors is: 61 InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1222 with 222 vectors. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 61 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 310.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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-0.43056 -0.42486 -0.42475 -0.41530 -0.40573 -0.40293 -0.39862 -0.39428 -0.38829 -0.38138 -0.37682 -0.37183 -0.36979 -0.36394 -0.35441 -0.34871 -0.34356 -0.33750 -0.32818 -0.32250 -0.31338 -0.30988 -0.30529 -0.29885 -0.29562 -0.28340 -0.27794 0.00055 0.00937 0.02097 0.02242 0.02618 0.03668 0.04496 0.04872 0.05075 0.05315 0.05596 0.06097 0.06569 0.06794 0.07893 0.08329 0.08800 0.09072 0.09387 0.09650 0.09747 0.10378 0.10487 0.10838 0.11305 0.11472 0.11586 0.11699 0.11847 0.12271 0.12378 0.12442 0.12658 0.12763 0.13296 0.13813 0.14156 0.14321 0.14820 0.15143 0.15312 0.16140 0.16212 0.16306 0.16841 0.17099 0.17264 0.17854 0.18801 0.18941 0.19333 0.19519 0.19766 0.20277 0.20649 0.20653 0.21270 0.21518 0.21968 0.22049 0.22483 0.23140 0.23168 0.23814 0.24684 0.25717 0.26294 0.26830 0.26972 0.27758 0.28025 0.29465 0.30492 0.31045 0.31609 0.44471 0.45504 0.45759 0.46687 0.47191 0.47769 0.48385 0.48847 0.49184 0.49542 0.49658 0.50289 0.50696 0.52094 0.52595 0.52789 0.53193 0.54010 0.54879 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1.27505 1.28221 1.28942 1.29797 1.30681 1.32450 1.33019 1.33222 1.34766 1.34951 1.38407 1.38772 1.39306 1.39829 1.40814 1.41165 1.42167 1.43672 1.43922 1.44881 1.46232 1.47230 1.47417 1.48476 1.48535 1.49516 1.50276 1.50316 1.51338 1.51639 1.52097 1.53276 1.53759 1.55308 1.56678 1.56866 1.57163 1.57921 1.59143 1.59583 1.59825 1.60157 1.61275 1.61474 1.61732 1.63144 1.63842 1.64862 1.65872 1.66004 1.67677 1.67716 1.68428 1.70200 1.70497 1.71583 1.72193 1.73334 1.73983 1.74253 1.75657 1.76058 1.76156 1.76820 1.78532 1.78910 1.79338 1.79427 1.80051 1.80538 1.80906 1.81053 1.82008 1.82553 1.82990 1.83848 1.84310 1.84834 1.85044 1.86026 1.86541 1.86916 1.88047 1.88279 1.88352 1.89315 1.90019 1.90397 1.91045 1.91684 1.92317 1.92633 1.93456 1.94245 1.94854 1.95069 1.95237 1.96346 1.96856 1.97101 1.97391 1.97971 1.98474 1.98828 1.99565 2.00190 2.00592 2.01198 2.01925 2.02500 2.03032 2.03440 2.04380 2.04873 2.05427 2.05490 2.06182 2.06384 2.07319 2.07579 2.07724 2.08402 2.09755 2.10751 2.10907 2.11983 2.12340 2.12999 2.13686 2.13916 2.14970 2.15037 2.15383 2.15931 2.16161 2.16440 2.16681 2.17211 2.18132 2.18955 2.19647 2.20067 2.21403 2.21470 2.22679 2.23483 2.24832 2.25202 2.25785 2.26307 2.26665 2.28172 2.29132 2.30037 2.30827 2.31809 2.31976 2.32851 2.32884 2.33554 2.34126 2.35481 2.35767 2.36224 2.37360 2.37692 2.38759 2.39230 2.39515 2.40554 2.41160 2.42299 2.42901 2.44745 2.45059 2.45648 2.46996 2.47725 2.48381 2.48887 2.49684 2.50309 2.50852 2.51808 2.52212 2.53113 2.53972 2.54913 2.55617 2.56341 2.56771 2.57784 2.58331 2.59213 2.59897 2.60367 2.60769 2.61485 2.62166 2.62972 2.63263 2.63723 2.64443 2.65503 2.66454 2.67163 2.67445 2.67685 2.67955 2.68045 2.68765 2.69316 2.69995 2.70145 2.70567 2.71224 2.71569 2.72146 2.72379 2.73370 2.73919 2.74925 2.75530 2.75889 2.75917 2.76425 2.77027 2.78518 2.79260 2.80139 2.80437 2.81436 2.81988 2.82337 2.83119 2.83969 2.84344 2.85157 2.85655 2.86177 2.87007 2.87220 2.87485 2.88519 2.88618 2.89074 2.89895 2.90524 2.90734 2.91587 2.91863 2.93705 2.94517 2.94976 2.95792 2.96227 2.97320 2.97517 2.98258 2.99530 3.00366 3.01155 3.02200 3.02839 3.04620 3.05979 3.06635 3.07338 3.08564 3.09152 3.10955 3.11163 3.13131 3.13306 3.15382 3.15915 3.20051 3.20855 3.21085 3.22574 3.24981 3.25913 3.26619 3.27185 3.28628 3.29165 3.30817 3.33676 3.34078 3.34537 3.35929 3.36661 3.37391 3.39659 3.40567 3.41900 3.42861 3.43038 3.43937 3.44829 3.45003 3.45908 3.46292 3.46987 3.47984 3.49557 3.49892 3.50422 3.50621 3.51700 3.52614 3.53622 3.58586 3.87246 3.87859 3.92269 3.99797 4.00318 4.03610 4.04963 4.09208 4.11973 4.13734 4.15342 4.19244 4.21161 4.22312 4.26151 4.37478 4.39113 4.39788 4.42258 4.43308 4.45072 4.47071 4.51049 4.54158 4.65983 4.67931 4.72744 4.73792 4.75584 4.77007 4.78893 4.83766 4.85094 1-A. 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 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.532855 -0.546294 -0.583905 -0.507435 -0.526088 -0.548389 -0.571700 -0.555590 -0.566198 -0.562886 -0.582513 -0.541782 -0.525157 -0.512617 -0.525701 0.162855 0.164656 0.155410 -0.033190 -0.046173 -0.202049 0.368444 0.359790 0.151343 -0.078602 0.166840 0.177176 0.118911 0.090065 0.142079 0.138975 -0.111569 0.073428 0.354470 0.349745 0.350352 0.347626 0.334130 0.340279 0.335084 0.391039 0.383642 0.364599 0.392749 0.383694 0.385110 0.379682 0.384661 0.382290 0.383354 0.389405 0.379046 0.159309 0.157776 0.138599 0.209548 0.209837 0.177965 0.188915 0.149819 0.151099 0.174711 0.193244 0.149744 0.157169 0.110703 0.133819 0.143166 0.139349 0.199424 0.203928 0.106944 0.124700 4.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 -0.532855 -0.546294 -0.229435 -0.507435 -0.526088 -0.198644 -0.221348 -0.207964 -0.232068 -0.222607 -0.247430 0.597497 0.636396 0.634016 0.626103 0.322164 0.322432 0.294009 0.176358 0.163664 0.164831 0.518263 0.510889 0.326053 0.114642 0.316584 0.334346 0.229614 0.223883 0.285246 0.278324 0.291782 0.305072 3.99999 339.428 -2.674 317.475 0.186 -0.590 273.213 342.804 -2.236 336.263 4.342 -1.216 321.537 -0.0018 -0.0014 0.0002 1.4496 6.5281 11.9215 17.3280 24.6940 37.2970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9975 24.2748 37.0212 45.3100 55.6207 65.1377 82.8718 87.7819 99.3278 104.0031 104.8822 119.9644 127.0273 130.5788 153.4509 161.0614 167.0740 176.8875 185.1544 191.6255 193.6513 212.9334 235.5729 249.0806 253.5766 265.6070 274.0429 277.1696 285.4070 290.3998 297.8154 301.7466 308.5394 318.0764 338.2687 342.1094 348.5978 365.1835 376.4552 382.1769 386.9680 398.1427 399.1061 412.3777 415.0616 418.8507 422.9902 431.3697 441.1291 445.3915 450.7662 455.6334 465.0694 511.9391 528.3897 531.2824 547.3724 554.1393 571.4161 593.2383 599.6941 601.8129 623.1084 642.0634 646.2937 670.8272 729.2581 771.5696 791.4776 830.7960 844.0751 871.6809 888.6784 895.4429 919.3266 934.1780 937.5363 945.1431 964.3370 982.4381 988.2486 990.5539 995.1084 1009.6768 1011.3671 1023.3537 1028.1679 1032.9085 1041.2226 1055.2174 1061.1651 1069.3777 1072.6689 1075.0025 1077.3453 1081.0907 1092.6633 1098.6496 1100.8445 1113.9186 1118.7203 1120.3385 1123.8826 1136.8261 1139.8851 1141.3545 1150.3918 1162.0782 1163.2438 1167.3719 1174.2630 1185.8256 1188.0253 1194.8260 1197.8278 1221.8873 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