Gaussian 16 GINC-EXP-1-25 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 9-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FOpt # opt=calcfc freq rb3lyp/genecp em=gd3 632.0364000000002 0 1 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0903,3.3072,-1.0724;-.9353,3.8753,-.3749;-.5975,1.5621,-1.9962;1.085,3.7827,-1.5177;.9033,.3224,-.207;2.3193,-1.4586,.6124;.6158,-2.6173,.8314;2.0602,-.699,2.5196;3.9385,-.2158,.3489;2.496,-2.0913,-1.3496;.711,.9546,1.7513;-.7023,-.988,-.0356;2.6045,1.4732,-.3759;1.1923,-.3994,-2.1242;3.7344,.9615,-.0872;1.923,-1.4368,-2.2732;-.4989,-2.1525,.4496;1.3345,.3287,2.673;2.1513,-1.9067,-3.6921;2.4086,-2.9677,-3.7033;1.2661,-1.7153,-4.3038;2.9878,-1.3395,-4.1177;-1.7074,-3.0563,.5506;-1.4797,-3.9319,1.1605;-2.5572,-2.5083,.9665;-1.9893,-3.3843,-.4569;1.1866,.8898,4.0687;.1242,.9872,4.3129;1.6837,.2481,4.7975;1.6245,1.8932,4.0979;4.949,1.8299,-.3199;5.3095,1.6584,-1.341;4.6835,2.8845,-.2231;5.7459,1.5598,.3764;-.4824,1.9781,-1.0694;-1.7038,2.6225,-.4551;-2.1293,2.1659,.9287;-2.8737,2.7748,-1.4188;-3.0666,.9479,.8982;-2.6513,3.0264,1.3699;-1.2428,1.9669,1.5332;-3.737,1.5054,-1.4636;-3.4745,3.6197,-1.059;-2.5017,3.0512,-2.4133;-4.2632,1.1526,-.0555;-3.4299,.7513,1.9137;-2.4979,.0692,.5843;-4.5719,1.6513,-2.1578;-3.1437,.6669,-1.8544;-4.8356,2.022,.3023;-5.198,-.0428,-.0619;-6.4986,.0674,.4466;-4.7832,-1.2872,-.5612;-7.3645,-1.0286,.4576;-6.8372,1.0238,.8393;-5.6453,-2.3847,-.5541;-3.7757,-1.3994,-.9533;-6.9406,-2.2597,-.0446;-8.3692,-.9186,.8573;-5.3045,-3.3396,-.9464;-7.6115,-3.1145,-.0394; g16 Output=TS1_Conf1_3_IRCLactone.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/genecp em=gd3 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory Add virtual bond connecting atoms N35 and Rh5 Dist= 4.39D+00. Add virtual bond connecting atoms H41 and O11 Dist= 4.18D+00. Add virtual bond connecting atoms H47 and O12 Dist= 4.11D+00. 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 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 2 4 35 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 41 17 47 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.3643 1.189 1.4472 1.4719 1.0224 2.4183 2.0668 2.0796 2.0608 2.0688 2.3249 2.0719 2.0692 2.0581 2.069 1.2666 1.2674 1.272 1.2688 1.2767 2.2113 1.2778 2.1739 1.2735 1.2776 1.5111 1.512 1.5124 1.5116 1.0919 1.0929 1.0966 1.0911 1.0934 1.0964 1.0945 1.0909 1.0952 1.0964 1.0919 1.0922 1.5114 1.5181 1.5234 1.5372 1.0989 1.0912 1.5357 1.0973 1.0972 1.5438 1.0963 1.0927 1.5441 1.0956 1.0989 1.1007 1.5176 1.4008 1.4035 1.3968 1.088 1.3956 1.0869 1.3956 1.0869 1.3975 1.0871 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 18 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 1 3 3 5 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 11 38 38 38 45 45 48 39 39 39 42 42 50 12 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 41 42 42 42 42 42 42 45 45 45 45 45 45 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 41 41 17 47 47 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 36 5 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 37 45 48 49 48 49 49 42 50 51 50 51 51 39 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 130.8377 94.8085 134.3512 90.5873 87.632 87.7111 87.4583 88.5821 92.4533 89.0625 94.4823 87.9607 91.1001 90.2035 93.665 89.3139 88.0665 88.2046 88.4304 87.3583 90.2836 89.9674 89.7053 89.7724 119.1126 118.7414 118.4576 119.6012 119.2497 97.3987 136.6471 118.8609 110.7776 117.8005 119.3038 118.1155 126.3016 117.1088 116.5707 126.3194 117.0404 116.6226 126.0801 117.633 116.279 126.1453 117.9527 115.9005 110.3167 110.3967 108.5796 110.8134 108.5926 108.0654 110.4943 110.2984 108.8352 110.5943 109.1012 107.4405 109.5158 110.7254 109.0022 110.2215 107.4965 109.8117 108.5336 110.2396 110.2552 108.2761 108.3711 111.0862 114.6055 114.7695 85.9348 96.5228 116.7975 129.3852 87.8857 110.6529 110.5062 117.9529 113.9648 113.0458 113.0249 105.28 109.3981 109.8024 111.211 107.8393 111.5622 106.8607 109.7678 109.7689 111.8567 106.7903 112.32 109.0079 108.9955 109.8259 109.4271 107.1231 148.8577 110.718 109.6845 109.7354 110.3978 109.5039 106.7171 109.239 107.8813 112.0608 107.0508 112.7097 107.6508 154.5352 120.5616 121.1896 118.2455 121.1149 119.2841 119.601 120.8553 119.5894 119.5543 120.0677 119.7726 120.1596 120.2705 119.6847 120.0448 119.4458 120.3103 120.2438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 6 11 12 7 8 6 11 12 7 8 5 5 5 6 6 5 5 5 6 6 35 14 13 9 10 35 14 13 9 10 11 6 6 5 5 11 6 6 5 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.1143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.214 175.1693 176.4969 175.5629 181.0977 180.5673 178.2818 180.0989 179.5988 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 4 35 2 2 2 4 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 35 35 6 6 11 11 14 14 35 35 6 11 14 35 6 12 13 35 11 11 11 12 12 12 13 13 13 14 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 41 41 5 18 5 5 47 47 5 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 5 5 5 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 39 40 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 37 45 46 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 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 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 2 2 35 35 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 18 18 41 41 17 17 17 17 47 47 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 47 47 47 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 36 36 3 5 36 3 5 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 41 18 41 18 41 18 41 17 47 17 47 17 47 17 47 15 15 15 15 16 16 16 16 1 3 36 1 3 36 1 3 36 1 3 36 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 8 27 37 37 7 23 7 23 39 39 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 11 11 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 12 12 12 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 172.4678 -6.9919 124.5073 -125.0719 6.825 -54.921 55.4998 -172.6034 6.6745 125.842 -108.169 89.6013 -0.7432 -90.4976 179.6579 -2.9509 -93.2954 176.9503 87.1057 178.7673 88.4227 -1.3316 -91.1761 -90.966 178.6894 88.9351 -0.9094 1.5852 -154.3544 89.1906 -66.749 -85.9093 118.1511 -179.5124 24.548 3.2277 144.3689 -84.302 56.8392 91.8893 -126.9695 -178.8365 -37.6954 2.239 89.9099 -86.3327 -175.6582 0.6015 -87.1579 88.0539 -178.2832 72.3233 -166.7259 -33.8057 164.871 -74.1782 58.742 -17.0221 103.9287 -123.1511 -107.1821 13.7687 146.6889 3.807 92.0009 -83.551 0.1785 -87.8781 88.6173 0.9118 -87.3001 88.2754 1.5639 89.6298 -86.8753 -2.4186 176.5201 1.0962 -178.4356 0.6542 -177.7016 -1.621 176.795 -2.0086 177.5317 141.9093 -38.5504 10.8295 -137.9611 -1.1779 179.8707 -139.6379 41.4107 -2.9581 138.6399 -2.2838 176.0798 0.5021 -177.9197 88.4361 -153.1312 -30.1211 -90.0824 28.3503 151.3605 24.8214 147.6351 -94.069 -156.6062 -33.7925 84.5033 12.881 135.4714 -106.8952 -168.0757 -45.4852 72.1481 -126.7701 -5.0211 115.8808 53.6502 175.3992 -63.6989 -6.3057 -118.6376 105.2377 -121.8841 125.784 -10.3406 112.7131 0.3812 -135.7435 173.6322 53.7844 -61.8663 -87.4286 152.7236 37.0729 49.0777 -70.77 173.5793 -176.9286 -56.9432 58.5033 85.9981 -154.0165 -38.57 -52.2942 67.6911 -176.8623 -51.1276 -173.0789 70.3105 66.0901 -55.8613 -172.4719 -174.6348 63.4139 -53.1967 -51.4015 74.1519 -165.4073 57.4507 179.5285 -63.5413 -60.8064 61.2714 178.2016 -179.1594 -57.0816 59.8486 55.408 -60.6274 -178.9558 176.8928 60.8574 -57.471 -65.7828 178.1818 59.8534 1.0779 124.2605 -116.7286 -58.5589 58.0053 176.1803 179.7819 -63.654 54.5211 62.5702 179.1343 -62.6907 113.2393 -66.0827 -123.0483 57.6298 -5.2258 175.4523 -179.406 0.5672 -0.0644 179.9088 179.4937 -0.1532 0.1565 -179.4904 -0.079 -179.9965 179.9478 0.0304 -0.1057 179.9474 179.5413 -0.4056 0.1315 -179.9028 -179.9514 0.0143 -0.0403 179.994 179.9063 -0.0594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00007 0.00009 0.00044 0.00104 0.00153 0.00221 0.00327 0.00383 0.00473 0.00553 0.00614 0.00677 0.00733 0.00801 0.00834 0.00847 0.00959 0.01091 0.01168 0.01210 0.01409 0.01548 0.01650 0.01738 0.01749 0.01821 0.02067 0.02102 0.02247 0.02392 0.02447 0.02499 0.02652 0.02669 0.02764 0.02831 0.02851 0.02917 0.03047 0.03219 0.03270 0.03342 0.03432 0.03642 0.03882 0.03959 0.04068 0.04138 0.04353 0.04394 0.04524 0.04774 0.04946 0.04998 0.05324 0.05379 0.05420 0.05603 0.05651 0.05701 0.05728 0.05751 0.05804 0.05868 0.05924 0.05951 0.06035 0.06182 0.06297 0.06487 0.06767 0.07084 0.07239 0.07455 0.07906 0.08449 0.09332 0.09537 0.09872 0.10467 0.10963 0.11050 0.11247 0.11917 0.12057 0.12122 0.12363 0.12603 0.12756 0.12789 0.12821 0.12831 0.12896 0.13221 0.13319 0.13724 0.13813 0.14029 0.14117 0.14316 0.14344 0.14436 0.14616 0.14779 0.15368 0.16648 0.17512 0.18678 0.18921 0.19237 0.19470 0.19528 0.20003 0.20867 0.21024 0.21095 0.21672 0.22245 0.22345 0.22865 0.23765 0.24058 0.24394 0.25039 0.25669 0.26921 0.28019 0.28449 0.29651 0.29855 0.30158 0.30227 0.30666 0.31267 0.31736 0.32165 0.32953 0.33085 0.33206 0.33561 0.33685 0.33952 0.33971 0.33999 0.34041 0.34115 0.34165 0.34399 0.34674 0.34894 0.35050 0.35154 0.35311 0.35336 0.35485 0.35507 0.35754 0.35965 0.36024 0.36213 0.37170 0.42088 0.43013 0.43284 0.47226 0.47409 0.50418 0.50746 0.51171 0.51839 0.54197 0.55861 0.59391 0.60785 0.61519 0.97007 -9.47622853e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 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 2.58116 2.24628 2.73685 2.78129 1.92974 4.56552 3.92582 3.94567 3.88126 3.89515 4.35328 3.91136 3.90350 3.90188 3.91235 2.39375 2.39653 2.40065 2.39629 2.41104 4.46258 2.41746 4.74599 2.40969 2.41371 2.85524 2.85549 2.85867 2.85746 2.06171 2.06661 2.07062 2.06184 2.07085 2.06578 2.06861 2.06129 2.06942 2.06516 2.07142 2.06229 2.83677 2.86178 2.87181 2.90378 2.07521 2.06273 2.90461 2.07314 2.07314 2.91863 2.07067 2.06676 2.92124 2.07023 2.07665 2.07970 2.86748 2.64472 2.65273 2.64062 2.05609 2.63532 2.05223 2.63678 2.05402 2.64148 2.05442 2.05353 2.28773 1.65265 2.34267 1.57684 1.52421 1.54241 1.53537 1.54465 1.58049 1.55519 1.76933 1.54733 1.60781 1.59553 1.59731 1.44512 1.52955 1.54670 1.53543 1.52542 1.56792 1.57165 1.57456 1.56374 2.09161 2.06941 2.07168 2.08455 2.07983 1.62945 2.55232 2.05697 1.46615 2.25726 2.07944 2.06809 2.20285 2.05348 2.02668 2.20095 2.05462 2.02748 2.20422 2.04050 2.03822 2.20429 2.05518 2.02371 1.93026 1.91743 1.89743 1.92942 1.91030 1.87795 1.92529 1.89706 1.92528 1.90215 1.93012 1.88299 1.90738 1.93310 1.90568 1.92331 1.87609 1.91729 1.91553 1.89887 1.92825 1.88226 1.93541 1.90252 1.98893 2.01183 1.50294 1.66834 2.04106 2.27163 1.54070 1.95653 1.95398 2.01876 1.98317 1.97043 1.93597 1.86387 1.91487 1.92914 1.92908 1.88925 1.92104 1.88095 1.91568 1.92511 1.94940 1.86980 1.96034 1.90767 1.90224 1.91719 1.91535 1.85818 2.17271 1.94572 1.91761 1.91329 1.92195 1.90354 1.85968 1.92151 1.88294 1.95332 1.87051 1.94520 1.88705 2.79410 2.11288 2.10274 2.06755 2.11110 2.08377 2.08831 2.10724 2.08318 2.09274 2.09597 2.09036 2.09685 2.09931 2.08993 2.09394 2.08519 2.09912 2.09887 3.29355 3.06886 3.07778 3.06497 3.07212 3.13075 3.12989 3.14454 3.14433 3.14075 3.02134 -0.10408 2.15872 -2.21991 0.10228 -0.96586 0.93870 -3.02230 0.10011 2.14381 -1.90433 1.58565 0.01674 -1.55868 -3.12402 0.00382 -1.56509 -3.14051 1.57734 -3.14073 1.57355 -0.00187 -1.56720 -1.54424 -3.11315 1.59461 0.02928 -0.02362 2.95320 1.51830 -1.78807 -1.55968 1.41714 3.12881 -0.17756 -0.00213 2.29657 -1.52605 0.77265 1.54316 -2.44132 2.98729 -0.99719 0.00261 1.52734 -1.54114 -2.98684 -0.04476 -1.58776 1.48994 3.08434 1.74716 -2.44468 -0.12851 -2.94789 -0.85653 1.45964 0.18695 2.27830 -1.68871 -1.40543 0.68592 3.00209 -0.00701 1.53979 -1.53236 -0.01611 -1.54571 1.51921 0.00180 -1.54475 1.52744 -0.02453 1.50493 -1.56024 0.00771 -3.10921 0.00178 -3.13829 -0.00026 3.12065 -0.00457 3.11861 0.01860 -3.12450 -2.82392 0.31616 1.21417 -2.18809 -0.00298 3.11397 -1.85788 1.25906 1.26563 -2.89834 -0.00202 -3.12320 0.03999 -3.08345 2.46088 -1.76655 0.32136 -0.69930 1.35646 -2.83883 0.21911 2.35371 -1.87867 -2.93906 -0.80446 1.24635 -0.32436 1.76018 -2.46180 2.83950 -1.35913 0.70206 -2.17825 -0.05615 2.05734 0.96472 3.08682 -1.08287 -0.09462 -2.08037 1.88235 -2.10108 2.19635 -0.12411 2.00262 0.01687 -2.30359 -3.09579 1.08423 -0.95954 -1.36521 2.81481 0.77104 0.96111 -1.14206 3.09735 3.06682 -1.11623 0.91441 1.35463 -2.82843 -0.79778 -0.98873 1.11140 -3.14114 -0.93439 -3.06690 1.19197 1.12961 -1.00289 -3.02721 -3.06236 1.08832 -0.93600 -1.55645 0.58388 2.69893 0.98845 3.12410 -1.12101 -1.08481 1.05084 3.08892 3.12102 -1.02651 1.01157 0.94038 -1.09539 3.11397 3.06747 1.03171 -1.04212 -1.17849 3.06893 0.99510 -0.98935 1.16405 -3.04517 -0.96837 1.07514 3.13656 -3.10153 -1.05801 1.00340 1.14677 -3.09289 -1.03148 2.08698 -1.06129 -2.03586 1.09905 0.01558 -3.13269 3.13460 -0.00719 -0.00044 3.14095 -3.13176 0.01708 0.00333 -3.13102 -0.00241 3.14036 3.13939 -0.00104 -0.00338 3.13525 3.13093 -0.01362 0.00238 -3.13927 -3.14039 0.00115 0.00048 -3.14106 -3.13814 0.00350 -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 0.00000 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 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3.12876 -0.17757 -0.00216 2.29656 -1.52608 0.77264 1.54314 -2.44133 2.98726 -0.99721 0.00259 1.52732 -1.54116 -2.98686 -0.04478 -1.58779 1.48992 3.08432 1.74718 -2.44466 -0.12849 -2.94786 -0.85651 1.45966 0.18698 2.27833 -1.68869 -1.40541 0.68594 3.00211 -0.00704 1.53976 -1.53238 -0.01614 -1.54574 1.51919 0.00179 -1.54477 1.52743 -0.02455 1.50491 -1.56026 0.00772 -3.10920 0.00177 -3.13830 -0.00025 3.12063 -0.00456 3.11862 0.01863 -3.12445 -2.82394 0.31616 1.21418 -2.18803 -0.00297 3.11398 -1.85786 1.25908 1.26568 -2.89830 -0.00200 -3.12316 0.04000 -3.08343 2.46135 -1.76607 0.32180 -0.69885 1.35692 -2.83840 0.21918 2.35378 -1.87860 -2.93899 -0.80439 1.24642 -0.32442 1.76013 -2.46186 2.83946 -1.35919 0.70201 -2.17800 -0.05591 2.05760 0.96495 3.08704 -1.08264 -0.09462 -2.08038 1.88235 -2.10108 2.19635 -0.12411 2.00262 0.01686 -2.30359 -3.09578 1.08424 -0.95954 -1.36520 2.81482 0.77105 0.96111 -1.14205 3.09736 3.06682 -1.11624 0.91441 1.35462 -2.82843 -0.79779 -0.98873 1.11140 -3.14114 -0.93440 -3.06691 1.19196 1.12960 -1.00291 -3.02722 -3.06237 1.08831 -0.93601 -1.55645 0.58388 2.69893 0.98845 3.12410 -1.12101 -1.08481 1.05084 3.08892 3.12102 -1.02651 1.01157 0.94039 -1.09538 3.11397 3.06748 1.03171 -1.04212 -1.17848 3.06893 0.99510 -0.98939 1.16401 -3.04520 -0.96837 1.07514 3.13656 -3.10153 -1.05801 1.00341 1.14678 -3.09289 -1.03148 2.08699 -1.06128 -2.03585 1.09907 0.01559 -3.13267 3.13461 -0.00718 -0.00044 3.14095 -3.13177 0.01707 0.00333 -3.13102 -0.00241 3.14036 3.13939 -0.00104 -0.00338 3.13526 3.13093 -0.01362 0.00238 -3.13927 -3.14039 0.00115 0.00048 -3.14106 -3.13814 0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000644 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.817844e-10 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 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 2 4 35 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 41 17 47 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.3659 1.1887 1.4483 1.4718 1.0212 2.416 2.0775 2.088 2.0539 2.0612 2.3037 2.0698 2.0656 2.0648 2.0703 1.2667 1.2682 1.2704 1.2681 1.2759 2.3615 1.2793 2.5115 1.2752 1.2773 1.5109 1.5111 1.5127 1.5121 1.091 1.0936 1.0957 1.0911 1.0958 1.0932 1.0947 1.0908 1.0951 1.0928 1.0961 1.0913 1.5012 1.5144 1.5197 1.5366 1.0982 1.0915 1.5371 1.0971 1.0971 1.5445 1.0958 1.0937 1.5459 1.0955 1.0989 1.1005 1.5174 1.3995 1.4038 1.3974 1.088 1.3946 1.086 1.3953 1.0869 1.3978 1.0871 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 18 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 1 3 3 5 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 11 38 38 38 45 45 48 39 39 39 42 42 50 12 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 41 42 42 42 42 42 42 45 45 45 45 45 45 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 41 41 17 47 47 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 36 5 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 37 45 48 49 48 49 49 42 50 51 50 51 51 39 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 131.0772 94.6902 134.2248 90.3462 87.3311 88.3733 87.9702 88.5018 90.5555 89.1057 101.3753 88.6558 92.121 91.4172 91.5188 82.7994 87.6365 88.6196 87.9734 87.4 89.8351 90.0488 90.2156 89.5957 119.8403 118.5686 118.6986 119.4357 119.1653 93.3604 146.2369 117.8558 84.0041 129.3316 119.1433 118.4929 126.2142 117.6557 116.1203 126.1051 117.7211 116.1661 126.2925 116.9122 116.7812 126.2965 117.7533 115.9501 110.5957 109.8608 108.7149 110.5475 109.4523 107.5988 110.311 108.6936 110.3103 108.9852 110.5878 107.8873 109.2849 110.7584 109.1875 110.1974 107.4921 109.8529 109.7518 108.7974 110.4806 107.8457 110.8908 109.0065 113.9575 115.2695 86.1119 95.5888 116.9442 130.1548 88.2756 112.1012 111.9546 115.6664 113.6276 112.8974 110.9229 106.7918 109.7142 110.5316 110.5282 108.2461 110.0675 107.7704 109.7606 110.3007 111.6925 107.1314 112.3191 109.3013 108.9901 109.8469 109.7417 106.4659 124.487 111.4818 109.8709 109.6237 110.1193 109.0649 106.5519 110.0942 107.8844 111.9168 107.1724 111.4515 108.1198 160.0901 121.0592 120.4779 118.4619 120.9572 119.3913 119.6515 120.7357 119.3577 119.9053 120.0902 119.769 120.1407 120.2817 119.7442 119.9739 119.4728 120.2709 120.2563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A135 A136 A137 A138 A139 A140 A141 A142 A143 6 11 12 7 8 6 11 12 7 5 5 5 6 6 5 5 5 6 35 14 13 9 10 35 14 13 9 11 6 6 5 5 11 6 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 188.7063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8329 176.3436 175.6099 176.0196 179.379 179.3295 180.169 180.1566 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 4 35 2 2 2 4 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 35 35 6 6 11 11 14 14 35 35 6 11 14 35 6 12 13 35 11 11 11 12 12 12 13 13 13 14 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 41 41 5 18 5 5 47 47 5 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 5 5 5 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 39 40 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 37 45 46 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 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 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 2 2 35 35 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 18 18 41 41 17 17 17 17 47 47 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 47 47 47 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 36 36 3 5 36 3 5 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 41 18 41 18 41 18 41 17 47 17 47 17 47 17 47 15 15 15 15 16 16 16 16 1 3 36 1 3 36 1 3 36 1 3 36 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 8 27 37 37 7 23 7 23 39 39 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 11 11 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 12 12 12 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 173.1098 -5.9636 123.6858 -127.1914 5.86 -55.3395 53.7834 -173.1653 5.7361 122.8311 -109.1103 90.8508 0.9589 -89.3058 -178.9929 0.2186 -89.6733 -179.938 90.3749 -179.9504 90.1577 -0.107 -89.7941 -88.4787 -178.3706 91.3647 1.6776 -1.3534 169.2058 86.9922 -102.4487 -89.3629 81.1962 179.2676 -10.1732 -0.1223 131.5838 -87.4364 44.2698 88.4167 -139.8772 171.1589 -57.1349 0.1496 87.5104 -88.3006 -171.1331 -2.5646 -90.9721 85.3673 176.7195 100.1047 -140.0697 -7.3629 -168.9014 -49.0758 83.631 10.7116 130.5372 -96.756 -80.5254 39.3002 172.007 -0.4018 88.2233 -87.7976 -0.9231 -88.5629 87.0445 0.1034 -88.5076 87.5161 -1.4055 86.2263 -89.3951 0.4416 -178.1448 0.1017 -179.8105 -0.0146 178.8001 -0.262 178.6834 1.0655 -179.0209 -161.7987 18.1149 69.5669 -125.3682 -0.1707 178.4173 -106.4489 72.1391 72.5152 -166.0629 -0.1156 -178.9463 2.2913 -176.6685 140.9979 -101.2157 18.4124 -40.0672 77.7192 -162.6527 12.554 134.8575 -107.6399 -168.3955 -46.0919 71.4107 -18.5846 100.8512 -141.051 162.6916 -77.8726 40.2252 -124.8044 -3.217 117.8771 55.2743 176.8617 -62.0442 -5.4212 -119.1966 107.8508 -120.3827 125.8418 -7.1107 114.7418 0.9663 -131.9862 -177.3756 62.1219 -54.9777 -78.2205 161.2769 44.1774 55.0673 -65.4353 177.4652 175.716 -63.9554 52.3921 77.6144 -162.0571 -45.7096 -56.6498 63.6787 -179.9738 -53.5368 -175.7203 68.2948 64.7219 -57.4616 -173.4465 -175.4604 62.3561 -53.6288 -89.1781 33.4541 154.6375 56.6338 178.9976 -64.2291 -62.1552 60.2085 176.9818 178.8214 -58.8148 57.9585 53.88 -62.7609 178.4174 175.7534 59.1124 -59.7093 -67.5225 175.8366 57.0149 -56.6857 66.6951 -174.4753 -55.4837 61.6012 179.7114 -177.7044 -60.6195 57.4907 65.7054 -177.2097 -59.0995 119.5752 -60.8074 -116.6463 62.9711 0.8929 -179.4896 179.5995 -0.4118 -0.0254 179.9632 -179.4367 0.9783 0.1906 -179.3944 -0.1378 179.9292 179.8736 -0.0594 -0.1935 179.6369 179.3893 -0.7804 0.1364 -179.8667 -179.9309 0.066 0.0275 -179.9694 -179.8024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - 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pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No 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0.1552415 0.0818148 0.0700994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 180 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 2.19D-01 1.15D-01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 2.08D-01 1.18D-01. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 3.10D-03 6.53D-03. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.18D-05 7.48D-04. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 7.29D-08 1.81D-05. 158 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 1.09D-10 6.51D-07. 48 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.03D-13 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1106 with 186 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 1 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.000141560 0.000052209 -0.000068172 0.000492949 0.000046839 -0.000675544 0.000077066 0.000324835 0.000620602 -0.000008739 -0.000325801 -0.000669772 -0.001148812 -0.000207639 0.001249322 0.000041838 -0.000097206 -0.000257370 0.000095894 -0.000092026 0.000023302 0.000263607 -0.000344278 -0.000027872 -0.000095669 0.000179875 -0.000205668 -0.000273576 0.000202827 -0.000195158 -0.000186024 -0.000271490 0.000313984 -0.000099835 -0.000223707 0.000152370 -0.000253170 0.000063949 0.000322004 -0.000285501 0.000360814 0.000095831 -0.000124348 0.000100256 0.000061373 -0.000117125 0.000116541 -0.000052250 -0.000002223 -0.000131704 0.000079837 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0.533112 -0.492996 -0.494126 -0.501210 -0.494995 -0.505216 -0.510526 -0.483734 -0.508028 0.668420 0.675903 0.673876 0.673061 0.025031 0.016571 0.025059 0.032428 -0.307283 0.445271 0.057851 0.019005 0.040320 0.026977 -0.055427 0.181923 -0.069383 -0.054324 0.003754 -0.005976 0.001528 -0.00000 -19.20121 -19.16180 -19.15940 -19.15913 -19.15815 -19.15746 -19.15713 -19.15604 -19.15492 -19.15484 -14.39192 -10.35243 -10.31842 -10.31532 -10.31490 -10.31154 -10.30151 -10.20526 -10.19780 -10.19666 -10.19300 -10.18899 -10.18885 -10.18713 -10.18689 -10.18624 -10.18571 -10.18546 -10.18398 -10.18220 -10.18169 -10.18001 -3.14541 -3.12149 -1.94687 -1.94589 -1.94317 -1.92566 -1.92548 -1.90821 -1.14499 -1.08436 -1.07940 -1.07805 -1.07574 -1.05449 -0.99800 -0.99365 -0.99112 -0.98924 -0.92325 -0.86475 -0.84192 -0.77984 -0.76636 -0.74815 -0.74398 -0.74297 -0.74065 -0.73724 -0.72286 -0.64157 -0.63693 -0.61001 -0.60771 -0.58958 -0.56905 -0.56836 -0.56113 -0.55021 -0.54827 -0.54599 -0.51943 -0.51769 -0.50908 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0.24801 0.25319 0.25486 0.26784 0.27218 0.27346 0.27541 0.28450 0.29176 0.30078 0.30804 0.31350 0.31552 0.32827 0.33582 0.33648 0.34243 0.35780 0.36329 0.38328 0.38699 0.41035 0.41734 0.43006 0.43232 0.43490 0.45409 0.45979 0.47584 0.48770 0.50158 0.50422 0.51922 0.53113 0.53474 0.53687 0.54219 0.54602 0.54842 0.55082 0.55274 0.55583 0.55956 0.56481 0.56522 0.56725 0.57346 0.57557 0.57657 0.58080 0.58392 0.58877 0.59523 0.60078 0.60315 0.60654 0.61092 0.61213 0.61758 0.62237 0.62812 0.63284 0.63606 0.64042 0.64480 0.64892 0.65338 0.66819 0.67392 0.67768 0.68231 0.68770 0.69022 0.70316 0.71035 0.72489 0.73613 0.74011 0.74856 0.75605 0.75805 0.76299 0.77148 0.77532 0.79125 0.80047 0.80866 0.81234 0.81694 0.82211 0.82474 0.82754 0.83915 0.84178 0.84818 0.85127 0.85445 0.85873 0.86053 0.86413 0.86796 0.86985 0.87690 0.88006 0.89142 0.89783 0.90079 0.90453 0.90505 0.90965 0.91755 0.91927 0.92328 0.93165 0.93871 0.94607 0.94695 0.95139 0.95853 0.96243 0.96580 0.96765 0.97880 0.97988 0.99025 0.99487 1.00322 1.00570 1.01760 1.02301 1.03031 1.04430 1.05238 1.05605 1.06199 1.06501 1.07296 1.08081 1.09743 1.10562 1.11067 1.11529 1.12405 1.12752 1.13401 1.15317 1.15977 1.16517 1.17110 1.17502 1.18330 1.19113 1.19651 1.20642 1.21324 1.22333 1.24274 1.24484 1.25971 1.26500 1.28240 1.28982 1.29721 1.30683 1.31243 1.31705 1.32357 1.34707 1.35165 1.36157 1.37548 1.38710 1.38856 1.39701 1.40310 1.41781 1.42363 1.42895 1.43422 1.43694 1.44203 1.45270 1.46199 1.47285 1.47670 1.48858 1.50387 1.51229 1.51366 1.51410 1.52681 1.53892 1.54702 1.56862 1.58141 1.60045 1.62022 1.64881 1.66029 1.66168 1.66691 1.67120 1.67951 1.68370 1.69323 1.70206 1.71423 1.72782 1.74370 1.74621 1.74825 1.74942 1.75565 1.76303 1.76470 1.77415 1.78143 1.78611 1.79205 1.79559 1.80187 1.80873 1.81437 1.82212 1.83153 1.84311 1.85194 1.85253 1.86922 1.87178 1.87812 1.88383 1.88604 1.89591 1.90547 1.92101 1.92847 1.93390 1.93679 1.94143 1.94592 1.94681 1.95309 1.96328 1.96575 1.96858 1.97329 1.97535 1.98573 1.99913 2.00368 2.00484 2.01624 2.02367 2.03760 2.04345 2.04566 2.06562 2.07406 2.07728 2.09721 2.10527 2.12085 2.12296 2.12878 2.13634 2.14069 2.14446 2.15635 2.15969 2.16453 2.16811 2.18069 2.18482 2.18874 2.19994 2.20386 2.21136 2.21690 2.22452 2.22697 2.23980 2.24455 2.26418 2.26671 2.27876 2.29377 2.30768 2.31004 2.31306 2.31759 2.31899 2.35149 2.36855 2.37615 2.40578 2.41941 2.42411 2.42550 2.42836 2.43542 2.44563 2.45142 2.45732 2.46415 2.46898 2.47377 2.49752 2.52261 2.54723 2.57017 2.58732 2.59819 2.64084 2.65740 2.66001 2.66400 2.66599 2.67208 2.67504 2.68310 2.71027 2.71844 2.73241 2.75477 2.76049 2.77982 2.78254 2.78410 2.78833 2.78953 2.80206 2.82394 2.86743 2.92094 2.94505 2.94630 2.95023 2.95680 2.96585 2.97074 2.97689 2.98055 3.00840 3.03142 3.07377 3.08285 3.08492 3.08884 3.09397 3.13348 3.19851 3.41173 6.57073 9.29756 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 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.751287 -0.464852 0.396043 -0.371911 0.451732 0.528585 -0.492667 -0.496406 -0.499163 -0.495501 -0.507474 -0.510644 -0.492145 -0.505859 0.673659 0.676587 0.676460 0.671671 -0.534133 0.186457 0.180914 0.195910 -0.547796 0.190893 0.192878 0.180415 -0.533907 0.183527 0.187863 0.185134 -0.535773 0.196597 0.185818 0.184978 -0.695120 0.442478 -0.297606 -0.298093 -0.302621 0.150859 0.213123 -0.285741 0.164677 0.152530 -0.177551 0.147963 0.211526 0.154523 0.157788 0.121467 0.178550 -0.193738 -0.204526 -0.126906 0.121802 -0.142989 0.163902 -0.128464 0.128445 0.126256 0.128289 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 529.569 -33.332 543.926 -19.103 5.348 407.580 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6532 0.3213 -0.2772 4.6725 -212.6212 -232.2419 -207.3152 1.2074 -1.0209 3.5871 4.7716 -14.8492 10.0776 1.2074 -1.0209 3.5871 188.3405 -125.8535 6.7385 5.2387 18.1305 16.7498 102.8509 -16.0303 -5.6205 7.0642 -11849.3770 -5379.1663 -2841.9671 34.8572 -137.4869 -218.5653 30.9761 -60.9874 -41.5388 -2774.7864 -2576.2521 -1348.7424 77.1997 92.0378 -52.0913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1842.8384552 5.292E-9 2.362E-6 3.4575528,-6.5082261,3.0506733,0.8158008,-0.7315492,8.4134549 C01 [X(C21H27N1O10Rh2)] -1.8319729 0.1524517 0.0025282 0.000001085 0.000001601 0.000002727 0.000001786 0.000000984 0.000004219 -0.000000085 0.000002662 0.000000942 0.000000625 0.000001804 0.000002957 0.000000282 -0.000000957 -0.000000684 -0.000000932 -0.000002287 -0.000003222 -0.000002001 -0.000001394 -0.000004505 0.000000221 -0.000004762 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0.000000061 0.000002170 0.000001848 0.000001292 0.000001460 0.000002952 0.000000148 -0.000000704 0.000003439 0.000001117 0.000003192 0.000003972 0.000001082 -0.000001108 0.000002988 0.000001779 -0.000000444 0.000004457 0.000001898 -0.000001599 0.000003311 -0.000000028 0.000002970 0.000002037 0.000001330 0.000003088 0.000005076 0.000000625 0.000004364 0.000003704 0.000000633 0.000002006 0.000002315 0.000001423 -0.000002047 0.000002194 0.000000843 0.000000412 0.000000760 0.000000115 0.000004335 0.000002624 -0.000000382 0.000003148 0.000001008 0.000001218 0.000001455 0.000003571 0.000000203 0.000001452 0.000001334 0.000000401 0.000001483 0.000001724 -0.000000545 0.000001391 -0.000000730 -0.000000138 0.000001474 0.000000556 0.000000940 0.000001453 0.000003113 -0.000001010 0.000001474 -0.000001797 -0.000000730 0.000001376 -0.000001010 -0.000000861 0.000001483 -0.000001191 0.000000063 0.000001516 0.000001027 -0.000001608 0.000001414 -0.000003176 -0.000001246 0.000001505 -0.000002126 632.0364000000002 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1695,2.9079,-1.9186;-.6999,3.7929,-1.3471;-.827,1.1071,-2.2433;1.1553,3.0844,-2.559;.6996,.1693,-.3465;2.15,-1.5601,.5153;.5502,-2.8633,.3532;1.5371,-1.0544,2.422;3.6528,-.1477,.6154;2.6788,-1.9625,-1.4455;.1978,.5953,1.6239;-.8299,-1.2483,-.4508;2.2807,1.471,-.1915;1.2696,-.3768,-2.2506;3.3982,1.0412,.2472;2.1415,-1.3006,-2.3842;-.5642,-2.4427,-.0778;.7098,-.1033,2.5608;2.5781,-1.6052,-3.7984;3.1577,-2.529,-3.8305;1.7028,-1.6784,-4.4499;3.1938,-.7753,-4.1627;-1.6996,-3.4411,-.1285;-1.3103,-4.4596,-.0913;-2.351,-3.2765,.7372;-2.297,-3.2907,-1.0316;.277,.2542,3.9649;-.8152,.2155,4.0275;.7203,-.4279,4.6916;.583,1.2824,4.185;4.507,2.0618,.3564;4.4822,2.728,-.5096;4.3402,2.67,1.253;5.4757,1.566,.4384;-.5548,1.732,-1.4828;-1.5986,2.6866,-.9802;-1.8667,2.6405,.5096;-2.8716,2.6895,-1.8102;-2.7539,1.4389,.8706;-2.3683,3.5818,.771;-.921,2.5949,1.0527;-3.7275,1.4596,-1.4676;-3.4199,3.6112,-1.579;-2.6186,2.7231,-2.8772;-4.0565,1.4015,.0417;-2.9938,1.4739,1.9392;-2.1873,.5173,.7101;-4.6523,1.4743,-2.0547;-3.1899,.5447,-1.7533;-4.6366,2.3052,.2828;-4.9073,.1909,.378;-6.2039,.3377,.8839;-4.4096,-1.1065,.1791;-6.9886,-.7786,1.1851;-6.6046,1.3364,1.0445;-5.1912,-2.2228,.4754;-3.4017,-1.2373,-.2035;-6.4849,-2.0636,.9803;-7.9927,-.6423,1.5783;-4.7918,-3.2203,.3096;-7.0933,-2.9338,1.2114; Gaussian 16 GINC-EXP-1-25 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP 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 0 632.0364000000002 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3754,3.4194,-.5356;-.5747,4.0121,.2464;-.5142,1.8723,-1.611;1.4024,3.8346,-.9666;.8887,.2917,-.0808;2.3345,-1.625,.189;.8099,-2.779,-.6035;1.5454,-1.8914,2.0793;3.7631,-.3472,.957;3.04,-1.2431,-1.7195;.2084,-.0718,1.8482;-.5658,-.9894,-.8571;2.3954,1.4468,.7029;1.6366,.5195,-1.988;3.4899,.8902,1.0465;2.5546,-.2766,-2.3816;-.2819,-2.2338,-.9432;.6701,-1.0718,2.4922;3.1191,-.0141,-3.7584;3.7377,-.8511,-4.0856;2.3045,.161,-4.4668;3.7273,.8966,-3.7213;-1.3661,-3.1452,-1.4744;-.9386,-4.0977,-1.7913;-2.0931,-3.3289,-.6753;-1.8926,-2.6653,-2.3036;.1082,-1.2815,3.8802;-.9828,-1.3493,3.8221;.5183,-2.1864,4.3307;.3514,-.4135,4.502;4.5419,1.7996,1.6374;4.5607,2.7461,1.0915;4.2761,2.0175,2.6783;5.5205,1.3173,1.614;-.3323,2.1609,-.6484;-1.4533,2.843,.0805;-1.8414,2.2288,1.4092;-2.6524,3.1538,-.7999;-2.7039,.974,1.2027;-2.402,2.9949,1.9613;-.9427,1.986,1.9791;-3.481,1.8801,-1.0313;-3.2563,3.9129,-.2875;-2.3137,3.5946,-1.7457;-3.9309,1.2468,.3052;-3.0325,.5959,2.1772;-2.0877,.188,.757;-4.354,2.1113,-1.6514;-2.8836,1.1479,-1.5923;-4.5664,1.9853,.817;-4.7548,-.0066,.0759;-6.0938,-.074,.4774;-4.1882,-1.1257,-.5543;-6.8529,-1.2264,.2577;-6.5481,.7844,.9678;-4.9438,-2.2762,-.7783;-3.1475,-1.0928,-.863;-6.2803,-2.3317,-.3727;-7.891,-1.2582,.5786;-4.4904,-3.1314,-1.2731;-6.8686,-3.2286,-.547; NMR incorrect structure lowlevel theory Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 2 4 35 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 41 17 47 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.3659 1.1887 1.4483 1.4718 1.0212 2.416 2.0775 2.088 2.0539 2.0612 2.3037 2.0698 2.0656 2.0648 2.0703 1.2667 1.2682 1.2704 1.2681 1.2759 2.3615 1.2793 2.5115 1.2752 1.2773 1.5109 1.5111 1.5127 1.5121 1.091 1.0936 1.0957 1.0911 1.0958 1.0932 1.0947 1.0908 1.0951 1.0928 1.0961 1.0913 1.5012 1.5144 1.5197 1.5366 1.0982 1.0915 1.5371 1.0971 1.0971 1.5445 1.0958 1.0937 1.5459 1.0955 1.0989 1.1005 1.5174 1.3995 1.4038 1.3974 1.088 1.3946 1.086 1.3953 1.0869 1.3978 1.0871 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 18 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 1 3 3 5 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 11 38 38 38 45 45 48 39 39 39 42 42 50 12 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 41 42 42 42 42 42 42 45 45 45 45 45 45 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 41 41 17 47 47 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 36 5 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 37 45 48 49 48 49 49 42 50 51 50 51 51 39 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 131.0772 94.6902 134.2248 90.3462 87.3311 88.3733 87.9702 88.5018 90.5555 89.1057 101.3753 88.6558 92.121 91.4172 91.5188 82.7994 87.6365 88.6196 87.9734 87.4 89.8351 90.0488 90.2156 89.5957 119.8403 118.5686 118.6986 119.4357 119.1653 93.3604 146.2369 117.8558 84.0041 129.3316 119.1433 118.4929 126.2142 117.6557 116.1203 126.1051 117.7211 116.1661 126.2925 116.9122 116.7812 126.2965 117.7533 115.9501 110.5957 109.8608 108.7149 110.5475 109.4523 107.5988 110.311 108.6936 110.3103 108.9852 110.5878 107.8873 109.2849 110.7584 109.1875 110.1974 107.4921 109.8529 109.7518 108.7974 110.4806 107.8457 110.8908 109.0065 113.9575 115.2695 86.1119 95.5888 116.9442 130.1548 88.2756 112.1012 111.9546 115.6664 113.6276 112.8974 110.9229 106.7918 109.7142 110.5316 110.5282 108.2461 110.0675 107.7704 109.7606 110.3007 111.6925 107.1314 112.3191 109.3013 108.9901 109.8469 109.7417 106.4659 124.487 111.4818 109.8709 109.6237 110.1193 109.0649 106.5519 110.0942 107.8844 111.9168 107.1724 111.4515 108.1198 160.0901 121.0592 120.4779 118.4619 120.9572 119.3913 119.6515 120.7357 119.3577 119.9053 120.0902 119.769 120.1407 120.2817 119.7442 119.9739 119.4728 120.2709 120.2563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 6 11 12 7 8 6 11 12 7 8 5 5 5 6 6 5 5 5 6 6 35 14 13 9 10 35 14 13 9 10 11 6 6 5 5 11 6 6 5 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 188.7063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8329 176.3436 175.6099 176.0196 179.379 179.3295 180.169 180.1566 179.9518 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 4 35 2 2 2 4 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 35 35 6 6 11 11 14 14 35 35 6 11 14 35 6 12 13 35 11 11 11 12 12 12 13 13 13 14 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 41 41 5 18 5 5 47 47 5 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 5 5 5 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 39 40 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 37 45 46 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 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 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 2 2 35 35 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 18 18 41 41 17 17 17 17 47 47 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 47 47 47 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 36 36 3 5 36 3 5 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 41 18 41 18 41 18 41 17 47 17 47 17 47 17 47 15 15 15 15 16 16 16 16 1 3 36 1 3 36 1 3 36 1 3 36 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 8 27 37 37 7 23 7 23 39 39 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 11 11 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 12 12 12 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 173.1098 -5.9636 123.6858 -127.1914 5.86 -55.3395 53.7834 -173.1653 5.7361 122.8311 -109.1103 90.8508 0.9589 -89.3058 -178.9929 0.2186 -89.6733 -179.938 90.3749 -179.9504 90.1577 -0.107 -89.7941 -88.4787 -178.3706 91.3647 1.6776 -1.3534 169.2058 86.9922 -102.4487 -89.3629 81.1962 179.2676 -10.1732 -0.1223 131.5838 -87.4364 44.2698 88.4167 -139.8772 171.1589 -57.1349 0.1496 87.5104 -88.3006 -171.1331 -2.5646 -90.9721 85.3673 176.7195 100.1047 -140.0697 -7.3629 -168.9014 -49.0758 83.631 10.7116 130.5372 -96.756 -80.5254 39.3002 172.007 -0.4018 88.2233 -87.7976 -0.9231 -88.5629 87.0445 0.1034 -88.5076 87.5161 -1.4055 86.2263 -89.3951 0.4416 -178.1448 0.1017 -179.8105 -0.0146 178.8001 -0.262 178.6834 1.0655 -179.0209 -161.7987 18.1149 69.5669 -125.3682 -0.1707 178.4173 -106.4489 72.1391 72.5152 -166.0629 -0.1156 -178.9463 2.2913 -176.6685 140.9979 -101.2157 18.4124 -40.0672 77.7192 -162.6527 12.554 134.8575 -107.6399 -168.3955 -46.0919 71.4107 -18.5846 100.8512 -141.051 162.6916 -77.8726 40.2252 -124.8044 -3.217 117.8771 55.2743 176.8617 -62.0442 -5.4212 -119.1966 107.8508 -120.3827 125.8418 -7.1107 114.7418 0.9663 -131.9862 -177.3756 62.1219 -54.9777 -78.2205 161.2769 44.1774 55.0673 -65.4353 177.4652 175.716 -63.9554 52.3921 77.6144 -162.0571 -45.7096 -56.6498 63.6787 -179.9738 -53.5368 -175.7203 68.2948 64.7219 -57.4616 -173.4465 -175.4604 62.3561 -53.6288 -89.1781 33.4541 154.6375 56.6338 178.9976 -64.2291 -62.1552 60.2085 176.9818 178.8214 -58.8148 57.9585 53.88 -62.7609 178.4174 175.7534 59.1124 -59.7093 -67.5225 175.8366 57.0149 -56.6857 66.6951 -174.4753 -55.4837 61.6012 179.7114 -177.7044 -60.6195 57.4907 65.7054 -177.2097 -59.0995 119.5752 -60.8074 -116.6463 62.9711 0.8929 -179.4896 179.5995 -0.4118 -0.0254 179.9632 -179.4367 0.9783 0.1906 -179.3944 -0.1378 179.9292 179.8736 -0.0594 -0.1935 179.6369 179.3893 -0.7804 0.1364 -179.8667 -179.9309 0.066 0.0275 -179.9694 -179.8024 0.2007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00008 0.00008 0.00047 0.00093 0.00151 0.00214 0.00300 0.00413 0.00443 0.00564 0.00602 0.00660 0.00702 0.00788 0.00798 0.00841 0.01006 0.01094 0.01151 0.01225 0.01363 0.01515 0.01677 0.01750 0.01770 0.01859 0.02114 0.02198 0.02270 0.02450 0.02510 0.02604 0.02697 0.02735 0.02770 0.02832 0.02851 0.02922 0.03070 0.03275 0.03324 0.03420 0.03559 0.03758 0.03847 0.03950 0.04070 0.04169 0.04384 0.04482 0.04653 0.04954 0.05037 0.05163 0.05340 0.05503 0.05633 0.05683 0.05698 0.05699 0.05718 0.05773 0.05896 0.05907 0.05910 0.05977 0.06108 0.06161 0.06254 0.06356 0.06745 0.07055 0.07104 0.07528 0.07809 0.08549 0.09260 0.09462 0.09726 0.10654 0.11000 0.11013 0.11251 0.11924 0.12123 0.12243 0.12398 0.12649 0.12757 0.12818 0.12829 0.12851 0.12963 0.13284 0.13492 0.13785 0.13873 0.13898 0.14301 0.14364 0.14385 0.14423 0.14445 0.15137 0.15711 0.16996 0.17801 0.18551 0.18871 0.19264 0.19456 0.19509 0.19684 0.21091 0.21110 0.21180 0.21708 0.22278 0.22707 0.22902 0.23249 0.23520 0.24556 0.24922 0.26021 0.26862 0.28031 0.28779 0.29751 0.29825 0.30189 0.30261 0.30954 0.31051 0.31665 0.32322 0.32981 0.33185 0.33357 0.33559 0.33783 0.33896 0.34042 0.34046 0.34137 0.34148 0.34293 0.34614 0.34658 0.34797 0.34951 0.35009 0.35407 0.35441 0.35461 0.35508 0.35702 0.35953 0.36033 0.36218 0.37087 0.42116 0.43513 0.43656 0.47345 0.47474 0.50521 0.50649 0.51113 0.51871 0.54243 0.55518 0.60050 0.60222 0.61564 0.97081 Angle between quadratic step and forces= 86.31 degrees. 1 2 0.00010060 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 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 2.58116 2.24628 2.73685 2.78129 1.92974 4.56552 3.92582 3.94567 3.88126 3.89515 4.35328 3.91136 3.90350 3.90188 3.91235 2.39375 2.39653 2.40065 2.39629 2.41104 4.46258 2.41746 4.74599 2.40969 2.41371 2.85524 2.85549 2.85867 2.85746 2.06171 2.06661 2.07062 2.06184 2.07085 2.06578 2.06861 2.06129 2.06942 2.06516 2.07142 2.06229 2.83677 2.86178 2.87181 2.90378 2.07521 2.06273 2.90461 2.07314 2.07314 2.91863 2.07067 2.06676 2.92124 2.07023 2.07665 2.07970 2.86748 2.64472 2.65273 2.64062 2.05609 2.63532 2.05223 2.63678 2.05402 2.64148 2.05442 2.05353 2.28773 1.65265 2.34267 1.57684 1.52421 1.54241 1.53537 1.54465 1.58049 1.55519 1.76933 1.54733 1.60781 1.59553 1.59731 1.44512 1.52955 1.54670 1.53543 1.52542 1.56792 1.57165 1.57456 1.56374 2.09161 2.06941 2.07168 2.08455 2.07983 1.62945 2.55232 2.05697 1.46615 2.25726 2.07944 2.06809 2.20285 2.05348 2.02668 2.20095 2.05462 2.02748 2.20422 2.04050 2.03822 2.20429 2.05518 2.02371 1.93026 1.91743 1.89743 1.92942 1.91030 1.87795 1.92529 1.89706 1.92528 1.90215 1.93012 1.88299 1.90738 1.93310 1.90568 1.92331 1.87609 1.91729 1.91553 1.89887 1.92825 1.88226 1.93541 1.90252 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-0.00000 0.00000 0.00000 0.00000 0.00000 2.58116 2.24628 2.73685 2.78129 1.92974 4.56552 3.92582 3.94568 3.88125 3.89515 4.35328 3.91135 3.90350 3.90188 3.91235 2.39374 2.39653 2.40065 2.39629 2.41104 4.46259 2.41745 4.74594 2.40969 2.41371 2.85524 2.85549 2.85867 2.85746 2.06171 2.06660 2.07062 2.06184 2.07085 2.06578 2.06861 2.06129 2.06942 2.06515 2.07143 2.06229 2.83677 2.86178 2.87181 2.90378 2.07521 2.06273 2.90461 2.07314 2.07314 2.91863 2.07067 2.06675 2.92124 2.07023 2.07665 2.07970 2.86748 2.64472 2.65273 2.64062 2.05609 2.63532 2.05223 2.63678 2.05402 2.64148 2.05442 2.05353 2.28773 1.65265 2.34266 1.57684 1.52422 1.54240 1.53537 1.54465 1.58050 1.55518 1.76933 1.54734 1.60781 1.59553 1.59731 1.44512 1.52955 1.54670 1.53543 1.52542 1.56791 1.57165 1.57456 1.56374 2.09161 2.06941 2.07168 2.08455 2.07982 1.62946 2.55233 2.05697 1.46614 2.25730 2.07944 2.06809 2.20285 2.05348 2.02668 2.20095 2.05462 2.02748 2.20422 2.04050 2.03822 2.20429 2.05518 2.02371 1.93026 1.91744 1.89743 1.92942 1.91030 1.87796 1.92529 1.89706 1.92528 1.90215 1.93012 1.88299 1.90737 1.93310 1.90569 1.92329 1.87609 1.91731 1.91554 1.89886 1.92825 1.88227 1.93543 1.90250 1.98893 2.01183 1.50294 1.66834 2.04106 2.27163 1.54070 1.95654 1.95398 2.01876 1.98317 1.97043 1.93597 1.86387 1.91487 1.92914 1.92908 1.88925 1.92104 1.88095 1.91568 1.92511 1.94940 1.86980 1.96033 1.90767 1.90223 1.91719 1.91536 1.85818 2.17270 1.94572 1.91761 1.91330 1.92195 1.90354 1.85968 1.92151 1.88294 1.95332 1.87051 1.94520 1.88705 2.79413 2.11288 2.10273 2.06755 2.11110 2.08377 2.08831 2.10724 2.08318 2.09274 2.09597 2.09036 2.09685 2.09931 2.08993 2.09394 2.08519 2.09912 2.09887 3.29354 3.06886 3.07777 3.06497 3.07212 3.13076 3.12990 3.14454 3.14433 3.14076 3.02133 -0.10409 2.15873 -2.21991 0.10228 -0.96585 0.93870 -3.02230 0.10012 2.14381 -1.90433 1.58568 0.01677 -1.55865 -3.12398 0.00384 -1.56506 -3.14048 1.57737 -3.14070 1.57358 -0.00184 -1.56718 -1.54422 -3.11312 1.59464 0.02931 -0.02368 2.95321 1.51824 -1.78806 -1.55974 1.41715 3.12875 -0.17755 -0.00217 2.29657 -1.52609 0.77265 1.54313 -2.44131 2.98725 -0.99719 0.00257 1.52731 -1.54117 -2.98687 -0.04480 -1.58780 1.48990 3.08431 1.74715 -2.44468 -0.12851 -2.94788 -0.85653 1.45964 0.18696 2.27831 -1.68871 -1.40543 0.68592 3.00209 -0.00705 1.53975 -1.53239 -0.01614 -1.54575 1.51918 0.00178 -1.54477 1.52742 -0.02456 1.50491 -1.56027 0.00772 -3.10919 0.00177 -3.13832 -0.00025 3.12063 -0.00456 3.11862 0.01865 -3.12442 -2.82399 0.31612 1.21416 -2.18800 -0.00296 3.11399 -1.85788 1.25906 1.26568 -2.89829 -0.00199 -3.12315 0.04001 -3.08342 2.46138 -1.76603 0.32183 -0.69882 1.35695 -2.83837 0.21921 2.35381 -1.87856 -2.93896 -0.80436 1.24645 -0.32437 1.76018 -2.46181 2.83950 -1.35913 0.70206 -2.17785 -0.05578 2.05775 0.96509 3.08716 -1.08250 -0.09462 -2.08038 1.88235 -2.10108 2.19635 -0.12411 2.00262 0.01686 -2.30360 -3.09577 1.08425 -0.95953 -1.36519 2.81483 0.77106 0.96112 -1.14205 3.09737 3.06682 -1.11624 0.91441 1.35462 -2.82843 -0.79779 -0.98873 1.11140 -3.14114 -0.93441 -3.06692 1.19195 1.12959 -1.00292 -3.02724 -3.06238 1.08830 -0.93602 -1.55645 0.58389 2.69894 0.98844 3.12409 -1.12102 -1.08482 1.05083 3.08891 3.12102 -1.02652 1.01156 0.94039 -1.09537 3.11398 3.06749 1.03172 -1.04211 -1.17847 3.06895 0.99512 -0.98940 1.16399 -3.04522 -0.96837 1.07515 3.13656 -3.10152 -1.05801 1.00341 1.14678 -3.09289 -1.03148 2.08699 -1.06128 -2.03585 1.09907 0.01560 -3.13267 3.13461 -0.00719 -0.00044 3.14095 -3.13176 0.01708 0.00333 -3.13102 -0.00241 3.14036 3.13939 -0.00104 -0.00338 3.13525 3.13093 -0.01362 0.00238 -3.13927 -3.14039 0.00115 0.00048 -3.14106 -3.13814 0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000825 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.150350e-10 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 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 2 4 35 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 41 17 47 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.3659 1.1887 1.4483 1.4718 1.0212 2.416 2.0775 2.088 2.0539 2.0612 2.3037 2.0698 2.0656 2.0648 2.0703 1.2667 1.2682 1.2704 1.2681 1.2759 2.3615 1.2793 2.5115 1.2752 1.2773 1.5109 1.5111 1.5127 1.5121 1.091 1.0936 1.0957 1.0911 1.0958 1.0932 1.0947 1.0908 1.0951 1.0928 1.0961 1.0913 1.5012 1.5144 1.5197 1.5366 1.0982 1.0915 1.5371 1.0971 1.0971 1.5445 1.0958 1.0937 1.5459 1.0955 1.0989 1.1005 1.5174 1.3995 1.4038 1.3974 1.088 1.3946 1.086 1.3953 1.0869 1.3978 1.0871 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 18 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 1 3 3 5 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 11 38 38 38 45 45 48 39 39 39 42 42 50 12 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 41 42 42 42 42 42 42 45 45 45 45 45 45 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 41 41 17 47 47 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 36 5 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 37 45 48 49 48 49 49 42 50 51 50 51 51 39 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 131.0772 94.6902 134.2248 90.3462 87.3311 88.3733 87.9702 88.5018 90.5555 89.1057 101.3753 88.6558 92.121 91.4172 91.5188 82.7994 87.6365 88.6196 87.9734 87.4 89.8351 90.0488 90.2156 89.5957 119.8403 118.5686 118.6986 119.4357 119.1653 93.3604 146.2369 117.8558 84.0041 129.3316 119.1433 118.4929 126.2142 117.6557 116.1203 126.1051 117.7211 116.1661 126.2925 116.9122 116.7812 126.2965 117.7533 115.9501 110.5957 109.8608 108.7149 110.5475 109.4523 107.5988 110.311 108.6936 110.3103 108.9852 110.5878 107.8873 109.2849 110.7584 109.1875 110.1974 107.4921 109.8529 109.7518 108.7974 110.4806 107.8457 110.8908 109.0065 113.9575 115.2695 86.1119 95.5888 116.9442 130.1548 88.2756 112.1012 111.9546 115.6664 113.6276 112.8974 110.9229 106.7918 109.7142 110.5316 110.5282 108.2461 110.0675 107.7704 109.7606 110.3007 111.6925 107.1314 112.3191 109.3013 108.9901 109.8469 109.7417 106.4659 124.487 111.4818 109.8709 109.6237 110.1193 109.0649 106.5519 110.0942 107.8844 111.9168 107.1724 111.4515 108.1198 160.0901 121.0592 120.4779 118.4619 120.9572 119.3913 119.6515 120.7357 119.3577 119.9053 120.0902 119.769 120.1407 120.2817 119.7442 119.9739 119.4728 120.2709 120.2563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A135 A136 A137 A138 A139 A140 A141 A142 A143 6 11 12 7 8 6 11 12 7 5 5 5 6 6 5 5 5 6 35 14 13 9 10 35 14 13 9 11 6 6 5 5 11 6 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 188.7063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8329 176.3436 175.6099 176.0196 179.379 179.3295 180.169 180.1566 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 4 35 2 2 2 4 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 35 35 6 6 11 11 14 14 35 35 6 11 14 35 6 12 13 35 11 11 11 12 12 12 13 13 13 14 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 41 41 5 18 5 5 47 47 5 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 5 5 5 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 39 40 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 37 45 46 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 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 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 2 2 35 35 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 18 18 41 41 17 17 17 17 47 47 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 47 47 47 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 36 36 3 5 36 3 5 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 41 18 41 18 41 18 41 17 47 17 47 17 47 17 47 15 15 15 15 16 16 16 16 1 3 36 1 3 36 1 3 36 1 3 36 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 8 27 37 37 7 23 7 23 39 39 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 11 11 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 12 12 12 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 173.1098 -5.9636 123.6858 -127.1914 5.86 -55.3395 53.7834 -173.1653 5.7361 122.8311 -109.1103 90.8508 0.9589 -89.3058 -178.9929 0.2186 -89.6733 -179.938 90.3749 -179.9504 90.1577 -0.107 -89.7941 -88.4787 -178.3706 91.3647 1.6776 -1.3534 169.2058 86.9922 -102.4487 -89.3629 81.1962 179.2676 -10.1732 -0.1223 131.5838 -87.4364 44.2698 88.4167 -139.8772 171.1589 -57.1349 0.1496 87.5104 -88.3006 -171.1331 -2.5646 -90.9721 85.3673 176.7195 100.1047 -140.0697 -7.3629 -168.9014 -49.0758 83.631 10.7116 130.5372 -96.756 -80.5254 39.3002 172.007 -0.4018 88.2233 -87.7976 -0.9231 -88.5629 87.0445 0.1034 -88.5076 87.5161 -1.4055 86.2263 -89.3951 0.4416 -178.1448 0.1017 -179.8105 -0.0146 178.8001 -0.262 178.6834 1.0655 -179.0209 -161.7987 18.1149 69.5669 -125.3682 -0.1707 178.4173 -106.4489 72.1391 72.5152 -166.0629 -0.1156 -178.9463 2.2913 -176.6685 140.9979 -101.2157 18.4124 -40.0672 77.7192 -162.6527 12.554 134.8575 -107.6399 -168.3955 -46.0919 71.4107 -18.5846 100.8512 -141.051 162.6916 -77.8726 40.2252 -124.8044 -3.217 117.8771 55.2743 176.8617 -62.0442 -5.4212 -119.1966 107.8508 -120.3827 125.8418 -7.1107 114.7418 0.9663 -131.9862 -177.3756 62.1219 -54.9777 -78.2205 161.2769 44.1774 55.0673 -65.4353 177.4652 175.716 -63.9554 52.3921 77.6144 -162.0571 -45.7096 -56.6498 63.6787 -179.9738 -53.5368 -175.7203 68.2948 64.7219 -57.4616 -173.4465 -175.4604 62.3561 -53.6288 -89.1781 33.4541 154.6375 56.6338 178.9976 -64.2291 -62.1552 60.2085 176.9818 178.8214 -58.8148 57.9585 53.88 -62.7609 178.4174 175.7534 59.1124 -59.7093 -67.5225 175.8366 57.0149 -56.6857 66.6951 -174.4753 -55.4837 61.6012 179.7114 -177.7044 -60.6195 57.4907 65.7054 -177.2097 -59.0995 119.5752 -60.8074 -116.6463 62.9711 0.8929 -179.4896 179.5995 -0.4118 -0.0254 179.9632 -179.4367 0.9783 0.1906 -179.3944 -0.1378 179.9292 179.8736 -0.0594 -0.1935 179.6369 179.3893 -0.7804 0.1364 -179.8667 -179.9309 0.066 0.0275 -179.9694 -179.8024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1552415 0.0818148 0.0700994 1 -1842.83845522 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 3.93D+02 8.66D+00. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 2.40D+02 3.26D+00. 183 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 4.80D+00 2.67D-01. 183 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.34D-02 2.31D-02. 183 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 4.96D-05 1.11D-03. 157 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 6.25D-08 2.17D-05. 45 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 7.24D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 7.81D-14 2.97D-08. 1 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 8.09D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1121 with 186 vectors. Isotropic polarizability for W= 0.000000 312.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT24924.900S Sat Nov 9 18:03:53 2024 -19.20121 -19.16180 -19.15940 -19.15913 -19.15815 -19.15746 -19.15713 -19.15604 -19.15492 -19.15483 -14.39192 -10.35243 -10.31842 -10.31532 -10.31490 -10.31154 -10.30151 -10.20526 -10.19780 -10.19666 -10.19300 -10.18899 -10.18885 -10.18713 -10.18689 -10.18624 -10.18571 -10.18546 -10.18398 -10.18220 -10.18169 -10.18001 -3.14541 -3.12149 -1.94687 -1.94589 -1.94317 -1.92566 -1.92548 -1.90821 -1.14499 -1.08436 -1.07940 -1.07805 -1.07574 -1.05449 -0.99800 -0.99365 -0.99112 -0.98924 -0.92325 -0.86475 -0.84192 -0.77984 -0.76636 -0.74815 -0.74398 -0.74297 -0.74065 -0.73724 -0.72286 -0.64157 -0.63693 -0.61001 -0.60771 -0.58958 -0.56905 -0.56836 -0.56113 -0.55021 -0.54827 -0.54599 -0.51943 -0.51769 -0.50908 -0.50713 -0.50175 -0.48473 -0.48420 -0.47850 -0.47567 -0.47450 -0.47072 -0.46913 -0.46296 -0.46149 -0.46126 -0.45890 -0.45249 -0.45044 -0.44678 -0.43704 -0.42752 -0.42168 -0.41213 -0.40965 -0.40859 -0.40760 -0.40291 -0.40189 -0.40125 -0.39941 -0.39174 -0.38670 -0.38593 -0.37453 -0.37435 -0.36869 -0.36553 -0.36403 -0.35797 -0.35305 -0.34971 -0.34733 -0.33620 -0.33255 -0.32200 -0.32052 -0.31982 -0.31925 -0.31669 -0.31138 -0.31057 -0.30505 -0.30335 -0.29886 -0.29737 -0.28952 -0.27290 -0.27048 -0.26377 -0.26158 -0.25226 -0.24421 -0.21963 -0.21939 -0.21592 -0.08345 -0.05569 -0.03589 -0.00586 -0.00330 0.00474 0.00682 0.01169 0.01589 0.02115 0.02610 0.02960 0.03730 0.03824 0.05651 0.06310 0.07221 0.07827 0.09222 0.10719 0.11411 0.11510 0.11827 0.12673 0.13309 0.13917 0.14427 0.14615 0.14991 0.15121 0.15433 0.15582 0.15998 0.16468 0.16564 0.16756 0.16872 0.17167 0.17700 0.17842 0.17897 0.18222 0.18546 0.18666 0.19352 0.19547 0.19770 0.20922 0.21526 0.21734 0.22885 0.23290 0.23744 0.24293 0.24801 0.25319 0.25486 0.26784 0.27218 0.27346 0.27541 0.28450 0.29176 0.30078 0.30804 0.31350 0.31552 0.32827 0.33582 0.33648 0.34243 0.35780 0.36329 0.38328 0.38699 0.41035 0.41734 0.43006 0.43232 0.43490 0.45409 0.45979 0.47584 0.48770 0.50158 0.50422 0.51922 0.53113 0.53474 0.53687 0.54219 0.54602 0.54842 0.55082 0.55274 0.55583 0.55956 0.56481 0.56522 0.56725 0.57346 0.57557 0.57657 0.58080 0.58392 0.58877 0.59523 0.60078 0.60315 0.60654 0.61092 0.61213 0.61758 0.62237 0.62812 0.63284 0.63606 0.64042 0.64480 0.64892 0.65338 0.66819 0.67392 0.67768 0.68231 0.68770 0.69022 0.70316 0.71035 0.72489 0.73613 0.74011 0.74856 0.75605 0.75805 0.76299 0.77148 0.77532 0.79125 0.80047 0.80866 0.81234 0.81694 0.82211 0.82474 0.82754 0.83915 0.84178 0.84818 0.85127 0.85445 0.85873 0.86053 0.86413 0.86796 0.86985 0.87690 0.88006 0.89142 0.89783 0.90079 0.90453 0.90505 0.90965 0.91755 0.91927 0.92328 0.93165 0.93871 0.94607 0.94695 0.95139 0.95853 0.96243 0.96580 0.96765 0.97880 0.97988 0.99025 0.99487 1.00322 1.00570 1.01760 1.02301 1.03031 1.04430 1.05238 1.05605 1.06199 1.06501 1.07296 1.08081 1.09743 1.10562 1.11067 1.11529 1.12405 1.12752 1.13401 1.15317 1.15977 1.16517 1.17110 1.17502 1.18330 1.19113 1.19651 1.20642 1.21324 1.22333 1.24274 1.24484 1.25971 1.26500 1.28240 1.28982 1.29721 1.30683 1.31243 1.31705 1.32357 1.34707 1.35165 1.36157 1.37548 1.38710 1.38856 1.39701 1.40310 1.41781 1.42363 1.42895 1.43422 1.43694 1.44203 1.45270 1.46199 1.47285 1.47670 1.48858 1.50387 1.51229 1.51366 1.51410 1.52681 1.53892 1.54702 1.56862 1.58141 1.60045 1.62022 1.64881 1.66029 1.66168 1.66691 1.67120 1.67951 1.68370 1.69323 1.70206 1.71423 1.72782 1.74370 1.74621 1.74825 1.74942 1.75565 1.76303 1.76470 1.77415 1.78143 1.78611 1.79205 1.79559 1.80187 1.80873 1.81437 1.82212 1.83153 1.84311 1.85194 1.85253 1.86922 1.87178 1.87812 1.88383 1.88604 1.89591 1.90547 1.92101 1.92847 1.93390 1.93679 1.94143 1.94592 1.94681 1.95309 1.96328 1.96575 1.96858 1.97329 1.97535 1.98573 1.99913 2.00368 2.00484 2.01624 2.02367 2.03760 2.04345 2.04566 2.06562 2.07406 2.07728 2.09721 2.10527 2.12085 2.12296 2.12878 2.13634 2.14069 2.14446 2.15635 2.15969 2.16453 2.16811 2.18069 2.18482 2.18874 2.19994 2.20386 2.21136 2.21690 2.22452 2.22697 2.23980 2.24455 2.26418 2.26671 2.27876 2.29377 2.30768 2.31004 2.31306 2.31759 2.31899 2.35149 2.36855 2.37615 2.40578 2.41941 2.42411 2.42550 2.42836 2.43542 2.44563 2.45142 2.45732 2.46415 2.46898 2.47377 2.49752 2.52261 2.54723 2.57017 2.58732 2.59819 2.64084 2.65740 2.66001 2.66400 2.66599 2.67208 2.67504 2.68310 2.71027 2.71844 2.73241 2.75477 2.76049 2.77982 2.78254 2.78410 2.78833 2.78953 2.80206 2.82394 2.86743 2.92094 2.94505 2.94630 2.95023 2.95680 2.96585 2.97074 2.97689 2.98055 3.00840 3.03142 3.07377 3.08285 3.08492 3.08884 3.09397 3.13348 3.19851 3.41173 6.57073 9.29756 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 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.751287 -0.464852 0.396043 -0.371912 0.451732 0.528585 -0.492668 -0.496405 -0.499163 -0.495501 -0.507474 -0.510642 -0.492147 -0.505860 0.673660 0.676588 0.676460 0.671670 -0.534133 0.186457 0.180914 0.195910 -0.547796 0.190893 0.192878 0.180415 -0.533907 0.183527 0.187863 0.185134 -0.535773 0.196597 0.185818 0.184978 -0.695120 0.442478 -0.297607 -0.298093 -0.302621 0.150859 0.213122 -0.285741 0.164677 0.152530 -0.177551 0.147963 0.211526 0.154523 0.157788 0.121467 0.178550 -0.193738 -0.204526 -0.126906 0.121802 -0.142989 0.163902 -0.128464 0.128445 0.126256 0.128289 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58 C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C 0.751287 -0.464852 -0.371912 0.451732 0.528585 -0.492668 -0.496405 -0.499163 -0.495501 -0.507474 -0.510642 -0.492147 -0.505860 0.673660 0.676588 0.676460 0.671670 0.029148 0.016390 0.022617 0.031620 -0.299077 0.442478 0.066375 0.019114 0.056868 0.026570 -0.056083 0.178550 -0.071936 -0.040624 0.001539 -0.016734 -0.000175 -0.00000 364.560 21.042 310.785 -14.716 11.066 263.150 531.080 -38.142 549.631 -23.376 15.692 400.876 -3.4764 0.0001 0.0004 0.0005 1.5809 6.4494 13.8310 29.1356 30.6568 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7867 29.1323 30.6537 32.1266 35.9324 41.8812 48.1560 55.4250 60.5774 64.3852 68.3621 69.0302 76.0436 97.9852 108.6593 113.8375 121.6450 135.7139 138.5263 155.8931 164.1835 171.0101 180.2180 192.2076 208.5513 215.8044 227.7208 234.7317 239.4131 241.9773 245.8278 260.5301 282.6837 285.7831 288.8308 294.2732 300.2949 314.7838 316.5916 328.2341 344.5823 350.2671 372.5367 373.2932 417.0381 420.7847 441.6394 466.5180 495.4935 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