Gaussian 16 GINC-EXP-8-17 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 11-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:.3469,3.3939,-.7921;-1.9828,4.3397,.7228;-.2898,3.0149,.9882;.5147,3.9935,-1.7759;1.0067,.5336,.0983;1.9127,-1.6994,-.0293;.5353,-2.088,-1.5298;.5295,-2.2582,1.4108;3.2407,-1.1689,1.4591;3.2381,-.9917,-1.4492;-.3307,-.1597,1.527;-.3014,.0189,-1.4239;2.3745,.9261,1.5946;2.3866,1.1084,-1.3214;3.1886,.0073,1.9369;3.1929,.2329,-1.7809;-.2418,-1.1597,-1.9124;-.2616,-1.3862,1.8831;4.1827,.7162,-2.8163;3.6374,1.163,-3.6587;4.8117,1.5036,-2.3742;4.8075,-.1118,-3.1655;-1.2042,-1.4825,-3.0318;-1.6617,-.577,-3.4186;-.6775,-2.0122,-3.8316;-1.9873,-2.1515,-2.6402;-1.2401,-1.823,2.9481;-2.2528,-1.7787,2.5337;-1.0232,-2.8396,3.2789;-1.1939,-1.1285,3.7925;4.1827,.3673,3.0183;3.6408,.6796,3.9187;4.8313,-.481,3.2462;4.7819,1.2214,2.6842;.2353,2.6643,.1923;-2.9477,3.6175,.5119;-3.7304,2.9665,1.6354;-3.3944,3.238,-.8869;-3.7332,1.4322,1.4531;-4.7659,3.3344,1.5981;-3.2959,3.2637,2.5941;-3.4294,1.6988,-1.045;-4.4062,3.6397,-1.0431;-2.724,3.7075,-1.6143;-4.2749,1.031,.0624;-4.341,.9704,2.2395;-2.7115,1.0467,1.5722;-3.8371,1.4453,-2.0299;-2.4055,1.3081,-1.0178;-5.3001,1.4232,-.0181;-4.3382,-.4776,-.0868;-3.1636,-1.2434,-.0495;-5.5617,-1.1416,-.2354;-3.2094,-2.6346,-.15;-2.2075,-.7454,.0597;-5.6136,-2.5344,-.3415;-6.484,-.5654,-.267;-4.4378,-3.2861,-.2971;-2.2812,-3.2007,-.114;-6.5725,-3.0322,-.4583;-4.4748,-4.369,-.3777; g16 Output=TS2_Conf1_2_Fragmented.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 H3 and O2 Dist= 4.09D+00. Add virtual bond connecting atoms N35 and Rh5 Dist= 4.29D+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 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 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 4 35 3 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 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 1.1643 1.2304 2.1661 1.2235 1.0159 2.4131 2.0762 2.072 2.0649 2.0615 2.268 2.0737 2.0735 2.064 2.0673 1.2696 1.2686 1.2706 1.2696 1.279 1.2772 1.2743 1.2759 1.5124 1.5117 1.5112 1.5107 1.0985 1.1005 1.0946 1.0857 1.0944 1.1019 1.0951 1.0908 1.0943 1.0963 1.0919 1.0955 1.5162 1.5167 1.5452 1.0995 1.0937 1.5477 1.0998 1.0949 1.5454 1.0959 1.0984 1.5451 1.0957 1.0962 1.1006 1.5173 1.4027 1.3999 1.3956 1.0835 1.3978 1.0879 1.3982 1.0878 1.3962 1.0868 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 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 3 2 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 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 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 2 3 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 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 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 36 35 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 17 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 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 106.0511 121.2704 88.2363 88.1882 88.0213 88.2995 90.9112 89.5137 93.7892 89.1963 92.8137 90.1497 90.9551 89.6705 87.8379 87.8344 88.0297 87.7218 90.5096 89.6002 89.8689 89.7011 119.179 119.2981 118.8618 119.1334 118.4942 118.7291 118.7367 118.6658 126.3388 117.5326 116.1286 126.1787 117.6493 116.172 126.0219 117.1814 116.7864 126.0943 117.8811 116.0134 109.2832 109.1394 110.5116 107.505 110.268 110.072 110.7371 109.7703 108.6069 110.2491 109.4827 107.9319 108.6951 110.7578 109.4584 109.6537 107.7817 110.4261 109.2786 110.7787 109.0892 110.0902 107.38 110.151 117.9731 119.5412 122.1743 122.2005 122.6087 115.0836 109.867 108.5051 109.1313 109.0601 111.9582 108.2436 110.4703 108.0954 108.9728 109.1433 111.8613 108.1977 111.3813 109.5561 109.5124 109.9927 109.4231 106.8675 111.6538 109.2908 109.3165 109.9158 109.8352 106.6997 109.9334 107.4493 111.1744 107.6569 112.4626 107.9536 120.3477 121.2283 118.41 120.9845 119.3882 119.6272 120.8684 119.5212 119.6103 120.0572 119.2332 120.7096 120.1846 119.825 119.9904 119.4942 120.1401 120.3656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 4 6 11 12 7 8 4 6 11 12 7 8 1 5 5 5 6 6 1 5 5 5 6 6 35 35 14 13 9 10 35 35 14 13 9 10 10 11 6 6 5 5 10 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.0475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.0255 176.5358 176.2095 175.8676 175.5562 180.7404 178.9603 180.2173 179.458 180.5353 179.7223 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 36 3 3 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 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 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 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 2 2 2 3 3 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 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 36 36 36 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 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 3 36 36 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 17 17 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 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 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 35 37 38 1 5 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 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 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 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 84.7902 83.1337 -92.9157 32.9698 -140.5875 90.3624 -0.2296 -90.1729 -179.9519 -0.6055 -91.1976 178.8592 89.0801 179.9365 89.3444 -0.5988 -90.3779 -89.8548 179.5531 89.6099 -0.1692 1.3745 89.5335 -86.6608 -177.5859 -0.3234 -88.5298 88.0005 177.631 1.0899 89.342 -87.2034 -176.8763 0.1263 -88.0847 88.1423 179.0966 -153.1391 20.3202 -62.0383 111.421 117.2851 -69.2556 27.1408 -159.3998 1.774 89.5875 -85.9613 -0.8463 -88.6633 87.187 0.3248 -87.5128 88.0555 0.2751 88.1272 -87.7649 -2.6816 178.526 2.3196 -178.9471 0.4856 -179.5232 -0.2674 179.6509 -2.5801 178.6658 1.9365 -179.2668 -1.2102 178.7984 0.0614 -179.8581 -121.7342 -0.2717 121.142 58.258 179.7204 -58.8658 123.144 -119.5506 1.6281 -56.9294 60.376 -178.4453 -167.844 -45.8829 71.9067 13.25 135.2112 -106.9992 -112.0039 8.525 130.5131 66.8571 -172.614 -50.6259 -122.4279 118.422 0.6776 53.898 -65.252 177.0036 123.3605 -117.2841 0.0875 -52.9487 66.4067 -176.2217 -55.3228 -177.2421 65.8499 63.4864 -58.4329 -175.3409 -176.7501 61.3306 -55.5774 53.2683 175.0892 -68.4686 -65.4512 56.3697 172.812 174.8486 -63.3305 53.1117 57.5362 -59.3488 -177.2706 179.2023 62.3173 -55.6045 -63.6886 179.4265 61.5046 -56.3775 60.3775 179.1707 -177.8372 -61.0821 57.7111 65.0593 -178.1856 -59.3924 -63.5593 115.0584 60.2054 -121.1769 178.8246 -2.5577 178.2959 -1.6728 -0.3602 179.6711 -178.5177 1.3752 0.126 -179.981 0.3203 -179.7753 -179.7111 0.1933 0.1482 -179.8789 -179.7446 0.2282 -0.0394 179.8667 -179.9424 -0.0363 -0.1921 179.9021 179.8352 -0.0707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00010 0.00015 0.00053 0.00105 0.00161 0.00308 0.00354 0.00384 0.00451 0.00511 0.00734 0.00741 0.00822 0.00969 0.01095 0.01200 0.01226 0.01270 0.01311 0.01513 0.01549 0.01730 0.01761 0.01853 0.01906 0.02213 0.02455 0.02597 0.02712 0.02850 0.02872 0.02925 0.03274 0.03378 0.03529 0.03703 0.03773 0.03814 0.03870 0.03979 0.04147 0.04157 0.04256 0.04515 0.04541 0.04641 0.04795 0.04887 0.04959 0.05152 0.05568 0.05613 0.05677 0.05735 0.05766 0.05768 0.05872 0.05892 0.05958 0.06245 0.06278 0.06381 0.06569 0.06881 0.07139 0.07275 0.07419 0.07784 0.07931 0.08006 0.08234 0.08300 0.08387 0.09289 0.09849 0.09909 0.11233 0.11260 0.11654 0.11728 0.11959 0.12288 0.12406 0.12682 0.12783 0.12805 0.12834 0.12844 0.12871 0.12888 0.13324 0.13494 0.13710 0.13807 0.13940 0.14114 0.14329 0.14356 0.14670 0.14687 0.15352 0.15708 0.16621 0.17875 0.18376 0.19267 0.19304 0.19498 0.20708 0.20932 0.20990 0.21085 0.21194 0.21535 0.21922 0.22163 0.22668 0.22889 0.24059 0.24307 0.24692 0.25128 0.27022 0.28319 0.29559 0.29683 0.30132 0.30342 0.30401 0.31208 0.31537 0.32933 0.32974 0.33103 0.33253 0.33429 0.33547 0.33637 0.33993 0.34137 0.34214 0.34260 0.34344 0.34512 0.34536 0.34634 0.34743 0.34814 0.35384 0.35508 0.35630 0.35739 0.35852 0.36004 0.36172 0.36703 0.37599 0.41972 0.42594 0.46538 0.47154 0.47355 0.50575 0.50855 0.51095 0.51222 0.54008 0.56631 0.60561 0.60678 0.61697 0.82723 0.87626 1.11143 2.22658 3.37812 -6.86549359e-10 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 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 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 2.20381 2.33192 4.06574 2.31200 1.92453 4.55980 3.93261 3.91850 3.90236 3.89504 4.31359 3.92417 3.91329 3.89751 3.90264 2.39882 2.39817 2.40284 2.40085 2.41574 2.41558 2.40783 2.40993 2.85704 2.85632 2.85354 2.85479 2.06518 2.07143 2.06230 2.06371 2.06339 2.06996 2.07068 2.06384 2.06305 2.06472 2.06260 2.07162 2.86259 2.86484 2.92114 2.07801 2.06689 2.92455 2.07819 2.06680 2.92110 2.07148 2.07123 2.92101 2.07147 2.07086 2.08004 2.86996 2.65086 2.64471 2.63640 2.04615 2.64191 2.05610 2.64166 2.05325 2.63879 2.05417 2.05341 2.06949 2.13464 1.53572 1.53881 1.53730 1.53976 1.61579 1.54505 1.59840 1.54081 1.56945 1.57719 1.63781 1.60985 1.53277 1.53671 1.53594 1.53294 1.60577 1.54873 1.55219 1.57125 2.08040 2.08125 2.07535 2.07709 2.06973 2.07341 2.07058 2.07147 2.20553 2.04449 2.03291 2.20350 2.04878 2.03068 2.19520 2.05153 2.03589 2.19851 2.04227 2.04165 1.91972 1.89739 1.92825 1.88219 1.93342 1.90183 1.92385 1.92262 1.89068 1.93486 1.89659 1.89425 1.88849 1.92055 1.92961 1.89136 1.89890 1.93380 1.92156 1.92771 1.89650 1.93410 1.88394 1.89896 2.05068 2.04355 2.06794 2.13815 2.13968 2.00267 1.90420 1.89913 1.90651 1.90923 1.94951 1.89463 1.91458 1.89398 1.90796 1.90722 1.94543 1.89386 1.95306 1.91408 1.89678 1.91935 1.90882 1.86972 1.95488 1.90928 1.90176 1.91823 1.91640 1.86082 1.92284 1.87918 1.93908 1.88014 1.95202 1.88779 2.09746 2.12182 2.06384 2.11752 2.07939 2.08625 2.10834 2.08578 2.08907 2.09080 2.07939 2.11297 2.09956 2.08835 2.09527 2.08631 2.09853 2.09835 3.03612 3.13412 3.07547 3.07610 3.06872 3.06965 3.12077 3.17532 3.15875 3.12002 3.16047 3.12593 1.31519 1.48457 -1.57416 0.42744 -2.19134 1.61024 0.00312 -1.55023 -3.12280 -0.00673 -1.61384 3.11598 1.54341 -3.12675 1.54932 -0.00404 -1.57661 -1.54850 3.12756 1.57421 0.00163 0.03453 1.57170 -1.50364 -3.14079 -0.03817 -1.57239 1.50252 3.11242 0.01036 1.54691 -1.52916 -3.13953 -0.00511 -1.54482 1.53197 -3.11310 -2.24991 0.37098 -0.63413 1.98676 2.48644 -1.17585 0.90660 -2.75569 0.05470 1.59003 -1.47904 -0.04249 -1.57403 1.49406 -0.00085 -1.53818 1.53205 0.00127 1.53484 -1.53463 -0.10625 3.07316 0.08694 -3.09807 0.01000 -3.10610 -0.00607 3.11170 -0.08262 3.10237 0.09768 -3.08143 -0.01485 3.10139 0.00803 -3.10995 -2.51963 -0.37804 1.70370 0.64490 2.78649 -1.41495 2.47241 -1.75356 0.33257 -0.69063 1.36658 -2.83047 -2.65952 -0.51886 1.55063 0.51640 2.65706 -1.55664 -1.47345 0.59006 2.73185 1.62871 -2.59097 -0.44917 -2.08378 2.11747 0.05182 0.98095 -1.10099 3.11655 2.09584 -2.10482 -0.04226 -0.96881 1.11371 -3.10691 -0.96805 -3.10290 1.14165 1.10761 -1.02725 -3.06588 -3.07757 1.07077 -0.96787 0.93902 3.07032 -1.18476 -1.13535 0.99595 3.02405 3.05470 -1.09718 0.93092 0.97663 -1.06923 -3.13338 3.10848 1.06261 -1.00154 -1.12607 3.11125 1.04710 -0.95936 1.08591 -3.12507 -3.08554 -1.04027 1.03194 1.15599 -3.08192 -1.00971 -1.10305 2.02594 1.05353 -2.10067 3.12119 -0.03300 3.12750 -0.02151 -0.00191 3.13227 -3.12865 0.01251 0.00058 -3.14145 0.00157 3.13689 -3.13258 0.00275 0.00108 -3.14057 -3.14008 0.00146 0.00013 3.14040 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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 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00004 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 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 2.20381 2.33192 4.06572 2.31200 1.92453 4.55980 3.93261 3.91850 3.90236 3.89503 4.31358 3.92417 3.91329 3.89751 3.90264 2.39882 2.39817 2.40284 2.40085 2.41574 2.41558 2.40783 2.40993 2.85704 2.85632 2.85354 2.85479 2.06518 2.07143 2.06230 2.06371 2.06339 2.06996 2.07068 2.06384 2.06305 2.06472 2.06260 2.07162 2.86259 2.86484 2.92114 2.07801 2.06689 2.92455 2.07819 2.06680 2.92110 2.07148 2.07123 2.92101 2.07147 2.07086 2.08004 2.86996 2.65086 2.64470 2.63641 2.04614 2.64191 2.05610 2.64167 2.05325 2.63879 2.05417 2.05341 2.06938 2.13464 1.53572 1.53880 1.53730 1.53976 1.61579 1.54505 1.59838 1.54082 1.56945 1.57719 1.63781 1.60987 1.53278 1.53671 1.53594 1.53294 1.60577 1.54873 1.55219 1.57125 2.08040 2.08125 2.07535 2.07709 2.06972 2.07341 2.07058 2.07147 2.20553 2.04449 2.03290 2.20350 2.04878 2.03068 2.19520 2.05152 2.03589 2.19851 2.04227 2.04165 1.91972 1.89739 1.92825 1.88219 1.93343 1.90183 1.92386 1.92262 1.89067 1.93487 1.89658 1.89425 1.88849 1.92055 1.92961 1.89137 1.89890 1.93380 1.92155 1.92771 1.89650 1.93410 1.88394 1.89897 2.05068 2.04359 2.06790 2.13815 2.13968 2.00267 1.90420 1.89913 1.90650 1.90923 1.94951 1.89463 1.91459 1.89398 1.90795 1.90722 1.94543 1.89385 1.95306 1.91408 1.89678 1.91935 1.90882 1.86972 1.95488 1.90928 1.90176 1.91823 1.91640 1.86082 1.92283 1.87918 1.93907 1.88014 1.95202 1.88779 2.09746 2.12182 2.06384 2.11752 2.07939 2.08625 2.10834 2.08578 2.08907 2.09080 2.07939 2.11297 2.09956 2.08835 2.09527 2.08631 2.09853 2.09835 3.03612 3.13409 3.07547 3.07610 3.06872 3.06965 3.12077 3.17532 3.15875 3.12002 3.16047 3.12593 1.31530 1.48458 -1.57415 0.42734 -2.19147 1.61024 0.00312 -1.55024 -3.12281 -0.00673 -1.61385 3.11598 1.54341 -3.12675 1.54932 -0.00404 -1.57661 -1.54851 3.12756 1.57420 0.00163 0.03453 1.57170 -1.50364 -3.14079 -0.03816 -1.57238 1.50252 3.11246 0.01037 1.54692 -1.52916 -3.13955 -0.00510 -1.54481 1.53198 -3.11308 -2.24995 0.37096 -0.63418 1.98674 2.48640 -1.17587 0.90656 -2.75571 0.05471 1.59004 -1.47903 -0.04249 -1.57402 1.49407 -0.00084 -1.53817 1.53206 0.00128 1.53485 -1.53462 -0.10625 3.07317 0.08693 -3.09807 0.00999 -3.10612 -0.00607 3.11169 -0.08262 3.10237 0.09767 -3.08145 -0.01485 3.10140 0.00802 -3.10995 -2.51945 -0.37788 1.70388 0.64507 2.78664 -1.41479 2.47245 -1.75353 0.33260 -0.69059 1.36661 -2.83044 -2.65952 -0.51885 1.55064 0.51642 2.65708 -1.55662 -1.47354 0.58998 2.73177 1.62863 -2.59104 -0.44924 -2.08380 2.11745 0.05180 0.98093 -1.10100 3.11653 2.09587 -2.10479 -0.04224 -0.96879 1.11373 -3.10690 -0.96805 -3.10290 1.14165 1.10761 -1.02725 -3.06588 -3.07757 1.07076 -0.96787 0.93901 3.07031 -1.18477 -1.13536 0.99594 3.02404 3.05470 -1.09718 0.93092 0.97664 -1.06922 -3.13337 3.10848 1.06262 -1.00153 -1.12606 3.11126 1.04711 -0.95937 1.08590 -3.12507 -3.08555 -1.04028 1.03193 1.15599 -3.08193 -1.00972 -1.10308 2.02590 1.05349 -2.10070 3.12116 -0.03303 3.12750 -0.02151 -0.00190 3.13227 -3.12865 0.01251 0.00058 -3.14145 0.00156 3.13689 -3.13258 0.00274 0.00108 -3.14057 -3.14008 0.00145 0.00013 3.14040 -3.13507 0.00520 -0.00144 3.14148 3.14021 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000002 0.000339 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.845671e-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 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 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 4 35 3 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 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 1.1662 1.234 2.1515 1.2235 1.0184 2.4129 2.081 2.0736 2.065 2.0612 2.2827 2.0766 2.0708 2.0625 2.0652 1.2694 1.2691 1.2715 1.2705 1.2784 1.2783 1.2742 1.2753 1.5119 1.5115 1.51 1.5107 1.0928 1.0962 1.0913 1.0921 1.0919 1.0954 1.0958 1.0921 1.0917 1.0926 1.0915 1.0963 1.5148 1.516 1.5458 1.0996 1.0938 1.5476 1.0997 1.0937 1.5458 1.0962 1.096 1.5457 1.0962 1.0959 1.1007 1.5187 1.4028 1.3995 1.3951 1.0828 1.398 1.088 1.3979 1.0865 1.3964 1.087 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 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 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 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 2 3 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 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 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 36 35 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 17 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 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 118.5728 122.3057 87.9901 88.1671 88.0808 88.2216 92.5782 88.5248 91.5818 88.2822 89.923 90.3666 93.8397 92.2374 87.8215 88.0471 88.003 87.831 92.0041 88.7356 88.9339 90.0261 119.1979 119.2467 118.9087 119.0084 118.5866 118.7977 118.6354 118.6864 126.3676 117.1406 116.4769 126.2513 117.3863 116.3494 125.7756 117.5438 116.6477 125.9652 117.0132 116.9779 109.9919 108.7125 110.4804 107.8414 110.7771 108.9669 110.2287 110.1578 108.3279 110.8594 108.6663 108.5326 108.2023 110.0394 110.5585 108.3671 108.7991 110.7987 110.0971 110.4496 108.6613 110.8159 107.9417 108.8026 117.4954 117.0867 118.4841 122.5068 122.5948 114.7445 109.1024 108.8124 109.2347 109.391 111.6988 108.5546 109.6976 108.5169 109.3178 109.2759 111.465 108.5099 111.902 109.6688 108.6774 109.9707 109.3672 107.1272 112.0066 109.3936 108.9629 109.9066 109.8018 106.6172 110.1704 107.6692 111.1008 107.7243 111.8422 108.1625 120.1755 121.5712 118.2495 121.3251 119.1402 119.5333 120.7989 119.5064 119.6947 119.7941 119.1405 121.0644 120.2957 119.6539 120.0504 119.5366 120.2369 120.2264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 4 6 11 12 7 8 4 6 11 12 7 1 5 5 5 6 6 1 5 5 5 6 35 35 14 13 9 10 35 35 14 13 9 10 11 6 6 5 5 10 11 6 6 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5719 176.2117 176.2478 175.8245 175.878 178.8068 181.9323 180.9829 178.764 181.0819 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 36 3 3 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 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 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 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 2 2 2 3 3 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 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 36 36 36 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 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 3 36 36 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 17 17 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 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 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 35 37 38 1 5 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 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 39 40 41 39 40 41 42 43 44 42 43 44 45 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-148.4514 -25.7354 -119.3916 121.3222 2.9689 56.2043 -63.0819 178.5649 120.0829 -120.5973 -2.4213 -55.5087 63.811 -178.013 -55.4652 -177.7833 65.4117 63.4611 -58.857 -175.6621 -176.3315 61.3504 -55.4547 53.8017 175.9162 -67.882 -65.051 57.0635 173.2653 175.0216 -62.8639 53.3379 55.957 -61.2626 -179.5297 178.1025 60.883 -57.3841 -64.5189 178.2615 59.9945 -54.9674 62.218 -179.0532 -176.7883 -59.603 59.1258 66.2336 -176.5811 -57.8523 -63.2003 116.0777 60.3627 -120.3593 178.8311 -1.8908 179.1925 -1.2327 -0.1092 179.4656 -179.2583 0.7169 0.0332 -179.9916 0.0897 179.7306 -179.4835 0.1574 0.0619 -179.9414 -179.9133 0.0834 0.0076 179.9319 -179.6263 0.298 -0.0824 179.9933 179.921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this 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0.1462780 0.0895458 0.0760225 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= 1.68D-01 1.57D-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= 5.70D-02 4.01D-02. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 8.97D-04 5.56D-03. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 6.37D-06 3.41D-04. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 1.96D-08 1.25D-05. 160 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 2.84D-11 5.33D-07. 50 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 3.16D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1110 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 0.000261159 0.001575204 -0.002756094 0.000095670 -0.000247206 0.000219468 -0.000463355 -0.000112872 0.000749878 -0.000026622 0.001336217 -0.002612780 0.000978380 0.000907121 -0.000013772 -0.001506948 -0.000305109 0.000122769 -0.000363845 0.000115874 0.000118310 -0.000191937 0.000123474 0.000107536 -0.000059316 -0.000220657 -0.000042330 -0.000088218 -0.000158118 0.000131634 0.000171143 0.000319103 0.000003192 0.000080973 0.000502860 0.000274641 0.000046875 0.000147814 -0.000171791 0.000240393 -0.000061026 0.000084115 0.000116558 -0.000240266 0.000480328 0.000029283 -0.000178143 -0.000275379 -0.000196600 0.000370754 -0.000844004 -0.000079021 0.000362321 0.000134725 0.001691021 0.001407623 -0.000798013 0.001451328 -0.000970441 0.001916818 -0.001949342 -0.002569741 -0.001645364 -0.001263244 0.002113418 0.000603703 -0.000601693 -0.006602314 0.001829663 -0.002069586 0.002968113 -0.000592426 0.000054480 -0.000007240 0.000762713 0.002733304 0.003295632 -0.001619856 -0.000167599 0.000307484 0.000182346 0.000047126 -0.000259027 -0.000059326 0.000073677 -0.000004523 -0.000054758 0.000018838 -0.000190446 -0.000054850 -0.000093787 0.000304060 0.000620018 0.000511212 -0.000370316 -0.000806721 -0.000412202 0.000570151 -0.000201261 -0.000060499 -0.000509357 0.000266184 0.000009032 -0.002925463 0.004142297 -0.000195929 -0.000181853 0.000269646 0.000216161 -0.000197989 0.000040200 0.000537580 0.000324099 -0.000072205 0.000229666 -0.000087062 -0.000047312 -0.000284251 0.000112712 -0.000055670 0.000198490 0.000104471 0.000022736 0.000098531 0.000194151 0.000225941 -0.000236669 0.000049875 -0.000091336 -0.000337305 -0.000401993 0.000229560 0.000157651 -0.000017662 0.000130611 -0.000021688 -0.000048440 0.000066008 -0.000261860 0.000075109 -0.000078209 0.000021682 -0.000148080 -0.000241328 -0.000111142 -0.000063614 -0.000109013 -0.000157931 0.000073959 -0.000080096 0.000154036 -0.000222401 -0.000012519 0.000169461 0.000050185 -0.000040670 0.000187857 -0.000319812 -0.000064216 0.000298553 0.000096443 -0.000139994 -0.000093645 -0.000075262 0.000010160 0.000470363 -0.000224252 -0.000138048 -0.000027482 0.000128101 0.000023124 0.000492207 -0.000002418 -0.000161085 -0.000084485 -0.000096779 0.000026994 -0.000208325 0.000124929 0.000051625 -0.000228167 -0.000041374 0.000033485 0.006602314 0.000967554 6 -1842.83846464 PT70044.900S 2024-11-11T15:34:38.000 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 0.662420 -0.441764 -0.297595 0.506184 0.536024 -0.495793 -0.493793 -0.498872 -0.496474 -0.508730 -0.506172 -0.492051 -0.500349 0.673468 0.674164 0.670104 0.670250 0.028393 0.023412 0.021132 0.025593 -0.228116 0.429329 -0.023808 -0.024162 0.035316 0.047327 -0.057129 0.176949 -0.036172 -0.073081 -0.007969 0.001919 0.000046 -0.00000 -19.22465 -19.16098 -19.16031 -19.15827 -19.15781 -19.15717 -19.15622 -19.15564 -19.15546 -19.15153 -14.37272 -10.35181 -10.31627 -10.31555 -10.31322 -10.31218 -10.28341 -10.19769 -10.19339 -10.19275 -10.19236 -10.18947 -10.18818 -10.18624 -10.18506 -10.18403 -10.18321 -10.18288 -10.18283 -10.18256 -10.18091 -10.17930 -3.14463 -3.12316 -1.94615 -1.94453 -1.94325 -1.92735 -1.92652 -1.90992 -1.13064 -1.08376 -1.07929 -1.07688 -1.07554 -1.05136 -0.99702 -0.99280 -0.99007 -0.98910 -0.95614 -0.86292 -0.83538 -0.76881 -0.76189 -0.74596 -0.74164 -0.74045 -0.73912 -0.73832 -0.71040 -0.63428 -0.61931 -0.60467 -0.60250 -0.57371 -0.56702 -0.55959 -0.54752 -0.54669 -0.54088 -0.52285 -0.51820 -0.51583 -0.50789 -0.48531 -0.48433 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2.00530 2.01444 2.02452 2.02826 2.03061 2.04331 2.05072 2.05390 2.06020 2.07415 2.08086 2.09578 2.10065 2.10501 2.11897 2.13524 2.13992 2.14182 2.14871 2.14950 2.15149 2.16902 2.17688 2.18092 2.18800 2.19355 2.20111 2.20521 2.21074 2.21636 2.22993 2.24182 2.24710 2.25736 2.25956 2.26881 2.27906 2.30211 2.30861 2.30999 2.31205 2.32235 2.34780 2.36198 2.38008 2.41569 2.41827 2.42392 2.42986 2.43643 2.44137 2.45145 2.45824 2.45919 2.47387 2.47750 2.47944 2.48675 2.54678 2.59284 2.60728 2.61480 2.63180 2.65398 2.65863 2.66698 2.66883 2.67295 2.67755 2.68684 2.71833 2.74689 2.75798 2.76973 2.77246 2.77896 2.77966 2.78133 2.78263 2.82236 2.91198 2.93007 2.93717 2.94847 2.94914 2.95449 2.95637 2.95895 2.97090 2.97349 2.99235 3.00323 3.00660 3.02325 3.07242 3.07597 3.08221 3.08696 3.12485 3.26346 3.41580 6.48328 8.82499 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 0.664189 -0.444438 0.417988 -0.303297 0.497468 0.534280 -0.498700 -0.497073 -0.498803 -0.497139 -0.508526 -0.510166 -0.491787 -0.495757 0.672172 0.672404 0.676095 0.676185 -0.533937 0.186832 0.189976 0.185960 -0.541213 0.182164 0.185137 0.199381 -0.541379 0.198617 0.187291 0.177675 -0.533098 0.184905 0.185467 0.189808 -0.630010 0.432888 -0.341545 -0.354601 -0.307219 0.152742 0.165640 -0.308092 0.153338 0.175688 -0.171979 0.146358 0.192206 0.148713 0.199576 0.118621 0.182164 -0.235232 -0.196806 -0.158339 0.170505 -0.126265 0.121314 -0.131514 0.173444 0.128374 0.131350 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 497.041 -37.751 590.731 4.546 -5.055 410.386 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4524 0.4559 0.6248 3.5380 -196.6906 -232.4132 -212.1194 4.6324 -0.7080 1.8881 17.0505 -18.6722 1.6217 4.6324 -0.7080 1.8881 172.6613 -73.4414 16.7611 41.0831 41.6741 3.1792 97.7882 -9.8434 0.4997 -5.4552 -10051.8461 -5359.9640 -3189.1247 -87.0174 4.1178 -23.4471 23.7885 -5.8798 -0.7840 -2603.2933 -2248.3414 -1503.7840 10.9118 29.5338 -38.0403 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1842.8384646 7.713E-9 1.072E-6 13.0784505,-14.2415654,1.1631149,0.9127991,-0.5066698,1.6862694 C01 [X(C21H27N1O10Rh2)] -1.3334164 0.3097965 0.2520402 -0.000000429 -0.000000209 -0.000001635 -0.000000089 0.000001354 -0.000002111 -0.000000862 -0.000001179 -0.000002178 0.000000276 -0.000001026 -0.000001418 0.000000500 -0.000000448 0.000000893 -0.000000114 -0.000000195 0.000001520 -0.000000639 -0.000001225 0.000001533 -0.000000326 0.000000813 0.000001995 -0.000000096 0.000000500 0.000001302 -0.000000247 -0.000001034 0.000001203 -0.000000633 0.000001015 0.000000141 -0.000000915 -0.000000959 0.000000678 -0.000000138 0.000000583 -0.000000129 0.000000436 -0.000001145 -0.000000450 -0.000000015 0.000001297 0.000000173 0.000000351 -0.000001834 0.000000499 0.000000466 -0.000000392 0.000000492 -0.000001017 0.000001314 -0.000001230 -0.000000111 -0.000002423 -0.000000030 0.000000364 -0.000001834 -0.000000100 0.000000511 -0.000001185 0.000000339 0.000000154 -0.000002437 0.000000797 0.000001651 -0.000001420 -0.000000391 -0.000000078 -0.000002536 0.000000598 -0.000000113 -0.000002347 0.000001463 -0.000000998 -0.000001903 0.000001842 -0.000001471 0.000001556 -0.000000336 0.000000002 0.000001467 0.000001204 -0.000000070 0.000002306 0.000001878 0.000000139 0.000001904 0.000000893 0.000000017 0.000001776 0.000000059 -0.000000418 0.000001711 0.000000254 -0.000000398 0.000001563 0.000001156 -0.000000152 0.000000844 0.000000261 0.000000216 0.000000256 -0.000002471 0.000001155 0.000000436 -0.000002369 0.000000197 0.000001040 -0.000001773 0.000000086 -0.000000353 -0.000001671 -0.000000122 0.000001085 -0.000000882 0.000000111 0.000001222 -0.000001945 -0.000000028 0.000001635 -0.000001856 -0.000000034 -0.000000399 -0.000001288 0.000000341 -0.000000258 -0.000002326 0.000000534 -0.000000776 -0.000002316 0.000000052 0.000000121 -0.000000743 -0.000000108 0.000001493 -0.000000666 0.000000245 0.000000885 -0.000000714 0.000000404 -0.000001073 -0.000000779 0.000000740 -0.000000839 -0.000000797 0.000000127 0.000000348 -0.000000956 0.000000174 -0.000000054 0.000000454 -0.000000070 0.000000532 0.000000468 0.000000260 0.000000345 0.000000697 0.000000200 0.000000420 0.000001483 0.000001243 0.000000446 0.000000286 -0.000000308 0.000000012 0.000001387 -0.000000035 0.000000123 0.000000145 -0.000000650 -0.000000433 0.000001620 0.000000099 -0.000000281 0.000001813 -0.000000136 -0.000000040 0.000001578 -0.000000231 -0.000000169 0.000002460 632.0364000000002 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Gaussian 16 GINC-EXP-8-17 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:-.0112,3.3517,-.9354;-2.2259,3.9256,.8378;-.2282,3.1376,.9692;-.2124,3.7598,-2.0091;1.1542,.7303,.0982;1.9956,-1.5291,.0007;.6521,-1.8784,-1.5437;.5913,-2.0386,1.4349;3.3043,-1.0304,1.5147;3.3652,-.8752,-1.3999;-.2024,.085,1.5383;-.1273,.2495,-1.4594;2.5082,1.0951,1.6141;2.5688,1.2494,-1.3081;3.282,.152,1.9818;3.3591,.348,-1.7432;-.0656,-.9214,-1.9685;-.1585,-1.1353,1.9168;4.4026,.7953,-2.741;3.9694,1.5196,-3.4353;5.2157,1.2932,-2.2002;4.8082,-.0627,-3.2798;-.9636,-1.1937,-3.1515;-1.1367,-.2737,-3.7139;-.5227,-1.9623,-3.7896;-1.9249,-1.5616,-2.7768;-1.1247,-1.5517,3.0009;-2.0253,-1.9517,2.5216;-.6823,-2.3398,3.614;-1.4047,-.6938,3.6152;4.29,.4877,3.0575;3.8492,1.1747,3.7838;4.6417,-.4219,3.5478;5.1451,.9915,2.592;.2967,2.8452,.1469;-3.1483,3.1498,.6279;-3.8382,2.3854,1.739;-3.6191,2.7999,-.7701;-3.6688,.8691,1.4908;-4.9081,2.6391,1.7327;-3.4145,2.6876,2.701;-3.4738,1.277,-1.0036;-4.678,3.0821,-.8629;-3.0416,3.3737,-1.5005;-4.1838,.4524,.0942;-4.1984,.3066,2.2684;-2.6058,.616,1.5766;-3.8827,1.0189,-1.9874;-2.4087,1.0207,-1.0299;-5.2577,.6896,.0497;-4.0194,-1.0413,-.1258;-2.7393,-1.6148,-.1431;-5.1244,-1.8822,-.3006;-2.5614,-2.9863,-.3267;-1.8738,-.9764,-.018;-4.9551,-3.2574,-.4867;-6.1267,-1.459,-.2908;-3.6745,-3.8141,-.4995;-1.5536,-3.3922,-.3384;-5.8264,-3.8932,-.6216;-3.5442,-4.8832,-.6442; 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 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 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 4 35 3 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 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 1.1662 1.234 2.1515 1.2235 1.0184 2.4129 2.081 2.0736 2.065 2.0612 2.2827 2.0766 2.0708 2.0625 2.0652 1.2694 1.2691 1.2715 1.2705 1.2784 1.2783 1.2742 1.2753 1.5119 1.5115 1.51 1.5107 1.0928 1.0962 1.0913 1.0921 1.0919 1.0954 1.0958 1.0921 1.0917 1.0926 1.0915 1.0963 1.5148 1.516 1.5458 1.0996 1.0938 1.5476 1.0997 1.0937 1.5458 1.0962 1.096 1.5457 1.0962 1.0959 1.1007 1.5187 1.4028 1.3995 1.3951 1.0828 1.398 1.088 1.3979 1.0865 1.3964 1.087 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 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 3 2 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 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 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 2 3 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 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 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 36 35 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 17 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 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 118.5728 122.3057 87.9901 88.1671 88.0808 88.2216 92.5782 88.5248 91.5818 88.2822 89.923 90.3666 93.8397 92.2374 87.8215 88.0471 88.003 87.831 92.0041 88.7356 88.9339 90.0261 119.1979 119.2467 118.9087 119.0084 118.5866 118.7977 118.6354 118.6864 126.3676 117.1406 116.4769 126.2513 117.3863 116.3494 125.7756 117.5438 116.6477 125.9652 117.0132 116.9779 109.9919 108.7125 110.4804 107.8414 110.7771 108.9669 110.2287 110.1578 108.3279 110.8594 108.6663 108.5326 108.2023 110.0394 110.5585 108.3671 108.7991 110.7987 110.0971 110.4496 108.6613 110.8159 107.9417 108.8026 117.4954 117.0867 118.4841 122.5068 122.5948 114.7445 109.1024 108.8124 109.2347 109.391 111.6988 108.5546 109.6976 108.5169 109.3178 109.2759 111.465 108.5099 111.902 109.6688 108.6774 109.9707 109.3672 107.1272 112.0066 109.3936 108.9629 109.9066 109.8018 106.6172 110.1704 107.6692 111.1008 107.7243 111.8422 108.1625 120.1755 121.5712 118.2495 121.3251 119.1402 119.5333 120.7989 119.5064 119.6947 119.7941 119.1405 121.0644 120.2957 119.6539 120.0504 119.5366 120.2369 120.2264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 4 6 11 12 7 8 4 6 11 12 7 8 1 5 5 5 6 6 1 5 5 5 6 6 35 35 14 13 9 10 35 35 14 13 9 10 10 11 6 6 5 5 10 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.9569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5719 176.2117 176.2478 175.8245 175.878 178.8068 181.9323 180.9829 178.764 181.0819 179.1025 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 36 3 3 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 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 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 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 2 2 2 3 3 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 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 36 36 36 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 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 3 36 36 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 17 17 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 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 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 35 37 38 1 5 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 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 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 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 75.3548 85.0594 -90.1925 24.4902 -125.5546 92.2601 0.179 -88.8217 -178.9235 -0.3854 -92.4665 178.5328 88.431 -179.1494 88.7695 -0.2312 -90.333 -88.7228 179.1961 90.1954 0.0936 1.9782 90.0517 -86.1525 -179.9541 -2.187 -90.0914 86.0879 178.3287 0.5936 88.6314 -87.6147 -179.8818 -0.2927 -88.5115 87.7757 -178.3673 -128.9103 21.2558 -36.3333 113.8328 142.4625 -67.3714 51.9446 -157.8893 3.1341 91.1023 -84.7429 -2.4346 -90.1851 85.6033 -0.0487 -88.1314 87.7801 0.0725 87.9399 -87.9281 -6.0875 176.0792 4.981 -177.5065 0.5728 -177.9662 -0.3476 178.287 -4.7338 177.753 5.5965 -176.553 -0.851 177.6965 0.4599 -178.1872 -144.3639 -21.6603 97.615 36.9503 159.6539 -81.0708 141.6588 -100.4718 19.0548 -39.5699 78.2995 -162.174 -152.3793 -29.7286 88.8445 29.5875 152.2381 -89.1888 -84.4227 33.8077 156.5237 93.3182 -148.4514 -25.7354 -119.3916 121.3222 2.9689 56.2043 -63.0819 178.5649 120.0829 -120.5973 -2.4213 -55.5087 63.811 -178.013 -55.4652 -177.7833 65.4117 63.4611 -58.857 -175.6621 -176.3315 61.3504 -55.4547 53.8017 175.9162 -67.882 -65.051 57.0635 173.2653 175.0216 -62.8639 53.3379 55.957 -61.2626 -179.5297 178.1025 60.883 -57.3841 -64.5189 178.2615 59.9945 -54.9674 62.218 -179.0532 -176.7883 -59.603 59.1258 66.2336 -176.5811 -57.8523 -63.2003 116.0777 60.3627 -120.3593 178.8311 -1.8908 179.1925 -1.2327 -0.1092 179.4656 -179.2583 0.7169 0.0332 -179.9916 0.0897 179.7306 -179.4835 0.1574 0.0619 -179.9414 -179.9133 0.0834 0.0076 179.9319 -179.6263 0.298 -0.0824 179.9933 179.921 -0.0033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00006 0.00008 0.00044 0.00107 0.00162 0.00244 0.00300 0.00335 0.00414 0.00478 0.00722 0.00732 0.00822 0.00925 0.00972 0.01068 0.01208 0.01243 0.01332 0.01488 0.01541 0.01715 0.01757 0.01816 0.01864 0.02213 0.02453 0.02564 0.02654 0.02798 0.02817 0.02874 0.03083 0.03314 0.03342 0.03493 0.03656 0.03708 0.03788 0.03966 0.04055 0.04107 0.04162 0.04192 0.04536 0.04577 0.04702 0.04941 0.05023 0.05177 0.05544 0.05637 0.05653 0.05681 0.05690 0.05721 0.05765 0.05918 0.05924 0.05975 0.05992 0.06084 0.06252 0.06456 0.06818 0.07142 0.07208 0.07434 0.07798 0.07920 0.08087 0.08194 0.08426 0.08792 0.09798 0.09839 0.11210 0.11317 0.11621 0.11737 0.11935 0.12259 0.12373 0.12613 0.12711 0.12813 0.12829 0.12837 0.12885 0.12908 0.13285 0.13320 0.13918 0.13932 0.13948 0.14024 0.14339 0.14378 0.14543 0.14645 0.14719 0.15449 0.16471 0.17442 0.18240 0.19239 0.19259 0.19502 0.20501 0.20968 0.21072 0.21120 0.21158 0.21209 0.21473 0.21704 0.22069 0.22206 0.22687 0.24103 0.24507 0.25089 0.27044 0.28270 0.29463 0.29579 0.30170 0.30345 0.30411 0.31209 0.31492 0.32927 0.32981 0.33091 0.33484 0.33526 0.34027 0.34049 0.34186 0.34270 0.34338 0.34402 0.34605 0.34754 0.34934 0.34965 0.35006 0.35029 0.35333 0.35342 0.35381 0.35408 0.35651 0.35950 0.36082 0.36240 0.37096 0.41980 0.42547 0.45479 0.47196 0.47281 0.50230 0.50681 0.50722 0.51269 0.53665 0.56531 0.60317 0.60759 0.61609 0.82399 0.83268 1.08904 1.93514 3.05563 Angle between quadratic step and forces= 88.01 degrees. 1 2 0.00013895 0.00000005 0.00000003 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 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 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 2.20381 2.33192 4.06574 2.31200 1.92453 4.55980 3.93261 3.91850 3.90236 3.89504 4.31359 3.92417 3.91329 3.89751 3.90264 2.39882 2.39817 2.40284 2.40085 2.41574 2.41558 2.40783 2.40993 2.85704 2.85632 2.85354 2.85479 2.06518 2.07143 2.06230 2.06371 2.06339 2.06996 2.07068 2.06384 2.06305 2.06472 2.06260 2.07162 2.86259 2.86484 2.92114 2.07801 2.06689 2.92455 2.07819 2.06680 2.92110 2.07148 2.07123 2.92101 2.07147 2.07086 2.08004 2.86996 2.65086 2.64471 2.63640 2.04615 2.64191 2.05610 2.64166 2.05325 2.63879 2.05417 2.05341 2.06949 2.13464 1.53572 1.53881 1.53730 1.53976 1.61579 1.54505 1.59840 1.54081 1.56945 1.57719 1.63781 1.60985 1.53277 1.53671 1.53594 1.53294 1.60577 1.54873 1.55219 1.57125 2.08040 2.08125 2.07535 2.07709 2.06973 2.07341 2.07058 2.07147 2.20553 2.04449 2.03291 2.20350 2.04878 2.03068 2.19520 2.05153 2.03589 2.19851 2.04227 2.04165 1.91972 1.89739 1.92825 1.88219 1.93342 1.90183 1.92385 1.92262 1.89068 1.93486 1.89659 1.89425 1.88849 1.92055 1.92961 1.89136 1.89890 1.93380 1.92156 1.92771 1.89650 1.93410 1.88394 1.89896 2.05068 2.04355 2.06794 2.13815 2.13968 2.00267 1.90420 1.89913 1.90651 1.90923 1.94951 1.89463 1.91458 1.89398 1.90796 1.90722 1.94543 1.89386 1.95306 1.91408 1.89678 1.91935 1.90882 1.86972 1.95488 1.90928 1.90176 1.91823 1.91640 1.86082 1.92284 1.87918 1.93908 1.88014 1.95202 1.88779 2.09746 2.12182 2.06384 2.11752 2.07939 2.08625 2.10834 2.08578 2.08907 2.09080 2.07939 2.11297 2.09956 2.08835 2.09527 2.08631 2.09853 2.09835 3.03612 3.13412 3.07547 3.07610 3.06872 3.06965 3.12077 3.17532 3.15875 3.12002 3.16047 3.12593 1.31519 1.48457 -1.57416 0.42744 -2.19134 1.61024 0.00312 -1.55023 -3.12280 -0.00673 -1.61384 3.11598 1.54341 -3.12675 1.54932 -0.00404 -1.57661 -1.54850 3.12756 1.57421 0.00163 0.03453 1.57170 -1.50364 -3.14079 -0.03817 -1.57239 1.50252 3.11242 0.01036 1.54691 -1.52916 -3.13953 -0.00511 -1.54482 1.53197 -3.11310 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1.91640 1.86082 1.92283 1.87918 1.93907 1.88014 1.95202 1.88779 2.09746 2.12182 2.06384 2.11752 2.07939 2.08625 2.10834 2.08578 2.08907 2.09080 2.07939 2.11297 2.09956 2.08835 2.09527 2.08631 2.09853 2.09835 3.03613 3.13408 3.07548 3.07611 3.06872 3.06965 3.12077 3.17533 3.15875 3.12002 3.16047 3.12593 1.31539 1.48460 -1.57414 0.42728 -2.19157 1.61023 0.00312 -1.55024 -3.12281 -0.00674 -1.61385 3.11598 1.54340 -3.12676 1.54931 -0.00404 -1.57662 -1.54852 3.12755 1.57420 0.00162 0.03453 1.57170 -1.50364 -3.14080 -0.03816 -1.57238 1.50253 3.11247 0.01037 1.54692 -1.52916 -3.13956 -0.00510 -1.54481 1.53198 -3.11308 -2.25002 0.37092 -0.63425 1.98669 2.48633 -1.17592 0.90649 -2.75575 0.05471 1.59005 -1.47903 -0.04248 -1.57402 1.49407 -0.00084 -1.53817 1.53206 0.00128 1.53486 -1.53462 -0.10626 3.07317 0.08693 -3.09807 0.00999 -3.10611 -0.00608 3.11165 -0.08262 3.10236 0.09767 -3.08146 -0.01486 3.10139 0.00803 -3.10992 -2.51977 -0.37819 1.70354 0.64476 2.78634 -1.41511 2.47305 -1.75290 0.33318 -0.69001 1.36723 -2.82988 -2.65983 -0.51916 1.55031 0.51611 2.65678 -1.55694 -1.47344 0.59007 2.73186 1.62874 -2.59093 -0.44915 -2.08381 2.11743 0.05179 0.98093 -1.10101 3.11653 2.09588 -2.10478 -0.04223 -0.96879 1.11374 -3.10689 -0.96805 -3.10290 1.14165 1.10761 -1.02725 -3.06588 -3.07756 1.07077 -0.96787 0.93901 3.07031 -1.18477 -1.13536 0.99594 3.02404 3.05470 -1.09718 0.93092 0.97665 -1.06922 -3.13337 3.10849 1.06262 -1.00152 -1.12606 3.11126 1.04712 -0.95937 1.08590 -3.12508 -3.08555 -1.04028 1.03193 1.15599 -3.08193 -1.00972 -1.10311 2.02587 1.05347 -2.10074 3.12114 -0.03307 3.12749 -0.02152 -0.00191 3.13227 -3.12864 0.01252 0.00058 -3.14145 0.00157 3.13689 -3.13258 0.00274 0.00108 -3.14057 -3.14008 0.00146 0.00013 3.14040 -3.13507 0.00520 -0.00144 3.14148 3.14021 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000002 0.001205 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.081628e-09 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 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 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 4 35 3 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 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 1.1662 1.234 2.1515 1.2235 1.0184 2.4129 2.081 2.0736 2.065 2.0612 2.2827 2.0766 2.0708 2.0625 2.0652 1.2694 1.2691 1.2715 1.2705 1.2784 1.2783 1.2742 1.2753 1.5119 1.5115 1.51 1.5107 1.0928 1.0962 1.0913 1.0921 1.0919 1.0954 1.0958 1.0921 1.0917 1.0926 1.0915 1.0963 1.5148 1.516 1.5458 1.0996 1.0938 1.5476 1.0997 1.0937 1.5458 1.0962 1.096 1.5457 1.0962 1.0959 1.1007 1.5187 1.4028 1.3995 1.3951 1.0828 1.398 1.088 1.3979 1.0865 1.3964 1.087 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 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 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 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 2 3 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 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 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 36 35 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 17 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 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 118.5728 122.3057 87.9901 88.1671 88.0808 88.2216 92.5782 88.5248 91.5818 88.2822 89.923 90.3666 93.8397 92.2374 87.8215 88.0471 88.003 87.831 92.0041 88.7356 88.9339 90.0261 119.1979 119.2467 118.9087 119.0084 118.5866 118.7977 118.6354 118.6864 126.3676 117.1406 116.4769 126.2513 117.3863 116.3494 125.7756 117.5438 116.6477 125.9652 117.0132 116.9779 109.9919 108.7125 110.4804 107.8414 110.7771 108.9669 110.2287 110.1578 108.3279 110.8594 108.6663 108.5326 108.2023 110.0394 110.5585 108.3671 108.7991 110.7987 110.0971 110.4496 108.6613 110.8159 107.9417 108.8026 117.4954 117.0867 118.4841 122.5068 122.5948 114.7445 109.1024 108.8124 109.2347 109.391 111.6988 108.5546 109.6976 108.5169 109.3178 109.2759 111.465 108.5099 111.902 109.6688 108.6774 109.9707 109.3672 107.1272 112.0066 109.3936 108.9629 109.9066 109.8018 106.6172 110.1704 107.6692 111.1008 107.7243 111.8422 108.1625 120.1755 121.5712 118.2495 121.3251 119.1402 119.5333 120.7989 119.5064 119.6947 119.7941 119.1405 121.0644 120.2957 119.6539 120.0504 119.5366 120.2369 120.2264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 4 6 11 12 7 8 4 6 11 12 7 1 5 5 5 6 6 1 5 5 5 6 35 35 14 13 9 10 35 35 14 13 9 10 11 6 6 5 5 10 11 6 6 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5719 176.2117 176.2478 175.8245 175.878 178.8068 181.9323 180.9829 178.764 181.0819 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 36 3 3 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 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 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 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 2 2 2 3 3 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 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 36 36 36 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 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 3 36 36 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 17 17 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 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 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 35 37 38 1 5 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 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 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 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 75.3548 85.0594 -90.1925 24.4902 -125.5546 92.2601 0.179 -88.8217 -178.9235 -0.3854 -92.4665 178.5328 88.431 -179.1494 88.7695 -0.2312 -90.333 -88.7228 179.1961 90.1954 0.0936 1.9782 90.0517 -86.1525 -179.9541 -2.187 -90.0914 86.0879 178.3287 0.5936 88.6314 -87.6147 -179.8818 -0.2927 -88.5115 87.7757 -178.3673 -128.9103 21.2558 -36.3333 113.8328 142.4625 -67.3714 51.9446 -157.8893 3.1341 91.1023 -84.7429 -2.4346 -90.1851 85.6033 -0.0487 -88.1314 87.7801 0.0725 87.9399 -87.9281 -6.0875 176.0792 4.981 -177.5065 0.5728 -177.9662 -0.3476 178.287 -4.7338 177.753 5.5965 -176.553 -0.851 177.6965 0.4599 -178.1872 -144.3639 -21.6603 97.615 36.9503 159.6539 -81.0708 141.6588 -100.4718 19.0548 -39.5699 78.2995 -162.174 -152.3793 -29.7286 88.8445 29.5875 152.2381 -89.1888 -84.4227 33.8077 156.5237 93.3182 -148.4514 -25.7354 -119.3916 121.3222 2.9689 56.2043 -63.0819 178.5649 120.0829 -120.5973 -2.4213 -55.5087 63.811 -178.013 -55.4652 -177.7833 65.4117 63.4611 -58.857 -175.6621 -176.3315 61.3504 -55.4547 53.8017 175.9162 -67.882 -65.051 57.0635 173.2653 175.0216 -62.8639 53.3379 55.957 -61.2626 -179.5297 178.1025 60.883 -57.3841 -64.5189 178.2615 59.9945 -54.9674 62.218 -179.0532 -176.7883 -59.603 59.1258 66.2336 -176.5811 -57.8523 -63.2003 116.0777 60.3627 -120.3593 178.8311 -1.8908 179.1925 -1.2327 -0.1092 179.4656 -179.2583 0.7169 0.0332 -179.9916 0.0897 179.7306 -179.4835 0.1574 0.0619 -179.9414 -179.9133 0.0834 0.0076 179.9319 -179.6263 0.298 -0.0824 179.9933 179.921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1462780 0.0895458 0.0760225 1 -1842.83846464 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= 4.37D+02 1.07D+01. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 2.84D+02 2.59D+00. 183 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 3.11D+00 2.01D-01. 183 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 1.38D-02 2.04D-02. 183 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 3.01D-05 8.45D-04. 162 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 4.07D-08 2.15D-05. 47 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 5.18D-11 9.15D-07. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 5.80D-14 3.27D-08. 2 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 7.12D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-14 Solved reduced A of dimension 1129 with 186 vectors. Isotropic polarizability for W= 0.000000 311.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT23220.400S 2024-11-11T15:59:27.000 -19.22465 -19.16098 -19.16031 -19.15827 -19.15781 -19.15717 -19.15622 -19.15564 -19.15546 -19.15153 -14.37272 -10.35181 -10.31627 -10.31555 -10.31322 -10.31218 -10.28341 -10.19769 -10.19339 -10.19275 -10.19236 -10.18947 -10.18818 -10.18624 -10.18506 -10.18403 -10.18321 -10.18288 -10.18283 -10.18256 -10.18091 -10.17930 -3.14463 -3.12316 -1.94615 -1.94453 -1.94325 -1.92735 -1.92652 -1.90992 -1.13064 -1.08376 -1.07929 -1.07688 -1.07554 -1.05136 -0.99702 -0.99280 -0.99007 -0.98910 -0.95614 -0.86292 -0.83538 -0.76881 -0.76190 -0.74596 -0.74164 -0.74045 -0.73912 -0.73832 -0.71040 -0.63428 -0.61931 -0.60467 -0.60250 -0.57371 -0.56702 -0.55959 -0.54752 -0.54669 -0.54088 -0.52285 -0.51820 -0.51583 -0.50789 -0.48531 -0.48433 -0.48267 -0.47921 -0.47740 -0.47526 -0.47403 -0.47055 -0.46925 -0.46771 -0.46422 -0.46236 -0.46065 -0.45847 -0.45244 -0.45139 -0.44491 -0.42924 -0.42774 -0.41716 -0.40876 -0.40739 -0.40670 -0.40596 -0.40544 -0.39984 -0.39859 -0.38719 -0.38402 -0.38386 -0.37965 -0.37440 -0.37011 -0.36591 -0.35915 -0.35856 -0.35154 -0.34842 -0.34690 -0.33419 -0.33110 -0.32450 -0.32040 -0.31967 -0.31912 -0.31491 -0.31373 -0.31255 -0.30770 -0.29907 -0.29640 -0.28902 -0.27408 -0.27067 -0.26709 -0.26138 -0.25523 -0.25085 -0.24370 -0.22028 -0.21868 -0.21614 -0.08774 -0.05495 -0.03715 -0.03325 -0.00616 -0.00220 -0.00203 0.00673 0.00735 0.01403 0.02192 0.02341 0.02911 0.03582 0.04170 0.04720 0.06191 0.06579 0.08389 0.09152 0.10364 0.11451 0.11806 0.12523 0.13104 0.13912 0.14301 0.14344 0.14576 0.14839 0.15735 0.16294 0.16406 0.16491 0.16814 0.16910 0.17055 0.17276 0.17490 0.17660 0.17816 0.18300 0.18509 0.19089 0.19489 0.19840 0.20341 0.20427 0.21306 0.22046 0.22584 0.23213 0.23359 0.23445 0.23918 0.24148 0.25040 0.26082 0.26711 0.26796 0.28627 0.28969 0.29920 0.30758 0.30857 0.31323 0.32456 0.33395 0.33965 0.34236 0.35482 0.36493 0.36799 0.38067 0.38299 0.41631 0.42726 0.42942 0.43556 0.44137 0.46008 0.46935 0.47550 0.48777 0.49817 0.51107 0.51455 0.52165 0.52728 0.53086 0.53835 0.54112 0.54598 0.55245 0.55636 0.55866 0.56173 0.56579 0.56873 0.56934 0.57162 0.57388 0.57553 0.58149 0.58690 0.59045 0.59540 0.59997 0.60337 0.61117 0.61302 0.61575 0.62196 0.63052 0.63446 0.63651 0.64009 0.64273 0.65093 0.65457 0.65856 0.67084 0.67256 0.67777 0.68106 0.69349 0.70066 0.70875 0.71612 0.72736 0.72857 0.73821 0.74232 0.75432 0.76015 0.77914 0.78282 0.79004 0.79351 0.79913 0.81367 0.81766 0.82386 0.82568 0.82832 0.83363 0.83726 0.84210 0.84698 0.84842 0.85700 0.86268 0.86342 0.86720 0.87159 0.87512 0.87922 0.88935 0.89075 0.89373 0.89568 0.90375 0.90836 0.91015 0.91651 0.91991 0.92352 0.92761 0.93464 0.93687 0.93917 0.94371 0.94772 0.95295 0.95618 0.95971 0.96559 0.97552 0.98115 0.98270 0.98969 0.99525 0.99969 1.02385 1.03804 1.04008 1.04675 1.05857 1.06086 1.07057 1.07628 1.07708 1.08051 1.08983 1.10357 1.10633 1.11496 1.12379 1.13210 1.14362 1.14899 1.15686 1.16164 1.16480 1.17286 1.17751 1.18777 1.20400 1.20763 1.21434 1.21745 1.24167 1.25826 1.26374 1.26764 1.26921 1.28615 1.29516 1.31712 1.31916 1.33247 1.33609 1.34682 1.35368 1.37397 1.38290 1.38758 1.40086 1.41076 1.41566 1.42466 1.42901 1.43277 1.44097 1.44373 1.44597 1.45117 1.45867 1.46664 1.47693 1.48198 1.49534 1.50164 1.50493 1.51483 1.51845 1.52347 1.52877 1.53527 1.54138 1.57288 1.58430 1.59115 1.63329 1.63628 1.65077 1.66610 1.67529 1.67991 1.68332 1.68710 1.69240 1.71384 1.72781 1.74173 1.74688 1.75514 1.75733 1.76229 1.76605 1.77228 1.77729 1.78322 1.78988 1.79244 1.80671 1.81031 1.82290 1.82957 1.83734 1.85053 1.85601 1.86002 1.86509 1.87087 1.87815 1.88036 1.88235 1.88865 1.89573 1.91163 1.93001 1.93368 1.93581 1.93735 1.93992 1.94948 1.95174 1.95692 1.95899 1.96596 1.97124 1.98339 1.98737 1.99086 1.99647 2.00530 2.01444 2.02452 2.02826 2.03061 2.04331 2.05072 2.05390 2.06020 2.07415 2.08086 2.09578 2.10065 2.10501 2.11897 2.13524 2.13992 2.14182 2.14871 2.14950 2.15149 2.16902 2.17688 2.18092 2.18800 2.19355 2.20111 2.20521 2.21074 2.21636 2.22993 2.24182 2.24710 2.25736 2.25956 2.26881 2.27906 2.30211 2.30861 2.30999 2.31205 2.32235 2.34780 2.36198 2.38008 2.41569 2.41827 2.42392 2.42986 2.43643 2.44137 2.45145 2.45824 2.45919 2.47387 2.47750 2.47944 2.48675 2.54678 2.59284 2.60728 2.61480 2.63180 2.65398 2.65863 2.66698 2.66883 2.67295 2.67755 2.68684 2.71833 2.74689 2.75798 2.76973 2.77246 2.77896 2.77966 2.78133 2.78263 2.82236 2.91198 2.93007 2.93717 2.94847 2.94914 2.95449 2.95637 2.95895 2.97090 2.97349 2.99235 3.00323 3.00660 3.02325 3.07242 3.07597 3.08221 3.08696 3.12485 3.26346 3.41580 6.48328 8.82499 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 0.664189 -0.444438 0.417988 -0.303299 0.497466 0.534283 -0.498703 -0.497074 -0.498801 -0.497139 -0.508527 -0.510165 -0.491787 -0.495757 0.672172 0.672404 0.676096 0.676186 -0.533937 0.186832 0.189976 0.185960 -0.541212 0.182164 0.185137 0.199381 -0.541378 0.198616 0.187291 0.177675 -0.533098 0.184905 0.185467 0.189808 -0.630010 0.432888 -0.341544 -0.354602 -0.307220 0.152742 0.165640 -0.308092 0.153338 0.175688 -0.171980 0.146358 0.192206 0.148713 0.199576 0.118622 0.182162 -0.235234 -0.196806 -0.158337 0.170505 -0.126264 0.121314 -0.131513 0.173444 0.128374 0.131350 -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 0.664189 -0.444438 -0.303299 0.497466 0.534283 -0.498703 -0.497074 -0.498801 -0.497139 -0.508527 -0.510165 -0.491787 -0.495757 0.672172 0.672404 0.676096 0.676186 0.028831 0.025469 0.022205 0.027082 -0.212021 0.432888 -0.023163 -0.025576 0.031344 0.040197 -0.053358 0.182162 -0.064729 -0.075492 0.015107 0.002110 -0.000162 -0.00000 343.760 10.404 316.365 6.386 -1.234 272.881 491.805 -36.918 588.310 15.539 -3.564 420.522 -2.1051 -0.0004 -0.0003 0.0004 0.8616 2.2109 22.8405 24.1482 25.1767 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 22.8338 24.1468 25.1740 27.2442 30.6212 33.7391 34.1105 44.2091 46.2827 58.0626 60.7457 63.3847 65.7615 76.0824 80.6477 97.2594 106.1104 110.5331 114.7740 121.8952 130.3871 146.8134 148.7383 154.7690 160.8369 161.7320 184.5110 196.5872 209.1812 221.9305 236.5856 240.4235 244.7679 248.9771 256.6339 272.4615 283.7333 285.0867 293.9106 303.6182 309.3804 315.0023 317.6846 331.2180 351.3453 369.6753 373.4799 426.8597 431.4129 439.1392 476.8025 490.5817 505.8366 549.8726 572.8078 573.5516 580.6404 589.4282 596.5606 609.1077 621.2484 621.9681 624.9836 626.2457 626.5391 636.0750 699.2759 699.8076 715.7066 719.1061 726.8079 727.0306 766.9817 776.8976 794.2212 846.9043 874.5070 887.0873 928.7597 945.2662 951.3567 951.9515 961.7056 962.6077 966.8127 984.1454 1004.8499 1015.3539 1019.0077 1020.9550 1036.3275 1055.2042 1055.2292 1057.4683 1057.7330 1062.3994 1070.9303 1076.1935 1078.0128 1083.4741 1083.9233 1107.5857 1132.0131 1138.2887 1189.6112 1200.9253 1224.3076 1229.9399 1235.2661 1283.9519 1293.9659 1313.9293 1318.7401 1338.3091 1367.3519 1368.4075 1375.8203 1382.6548 1402.4443 1403.4209 1403.7129 1408.2906 1410.5716 1431.4122 1456.6448 1458.8582 1459.4414 1466.4835 1486.4643 1488.4115 1490.4339 1493.5432 1498.8089 1502.9792 1508.0448 1508.7582 1509.0873 1510.5970 1511.8317 1531.1368 1542.5451 1551.3940 1564.2700 1568.0595 1597.3281 1643.0184 1659.6681 1665.7914 1793.7560 2327.0415 3009.1831 3030.3327 3038.4547 3061.5881 3063.9487 3067.3159 3067.7794 3070.6895 3073.1368 3109.6695 3113.2554 3122.2671 3125.7822 3138.4302 3138.7388 3144.5145 3146.6593 3172.1694 3174.3925 3174.5969 3175.6529 3176.2196 3187.4383 3199.8133 3211.1568 3249.1009 3549.2179 6.4110 1.4902 1.9181 1.0720 7.2053 3.6581 1.2761 7.2842 6.0317 4.0856 4.0162 4.3874 4.4288 5.7798 1.1125 6.5585 3.9265 6.0279 4.3939 5.2452 4.9069 3.8853 6.1143 5.0773 16.5855 8.7666 5.2407 2.1562 14.5471 6.9678 6.1975 7.1012 6.0489 6.2592 4.9908 6.2619 7.5837 7.8303 4.3021 3.8205 3.1376 6.6261 7.6293 6.2706 20.8875 8.7855 9.8147 3.1645 3.5012 2.0129 1.3539 2.3320 3.6549 3.2212 4.7957 4.8038 5.6526 5.2349 5.3921 2.8978 4.9595 3.0405 3.0003 3.2842 3.1364 6.0063 7.8732 7.9503 3.9185 7.4946 4.7402 2.3264 3.1965 1.8037 1.4956 2.3689 1.2491 3.1513 1.5218 1.3751 6.8031 6.8478 2.0333 7.1105 7.3393 1.3114 2.3627 1.3611 2.4519 3.8854 1.3490 1.4799 1.4817 1.4744 1.4822 2.1428 1.9597 1.7295 1.7366 1.7246 1.7303 1.8446 1.4912 1.9664 1.9095 1.1129 1.2020 1.8798 1.3573 1.5110 1.4544 11.7508 2.1926 1.3245 1.5311 1.5797 1.8599 1.3222 1.4782 1.4562 1.4361 1.3558 1.3026 1.3884 3.4204 3.6274 3.8812 3.8656 1.2097 1.2223 1.1476 1.0929 1.1121 1.9022 1.1128 1.1196 1.1266 1.1826 1.1261 1.0862 1.1995 1.8780 4.1923 4.1638 5.8446 5.2806 7.4022 5.4156 10.2476 11.5361 1.0837 1.0671 1.0671 1.0610 1.0623 1.0388 1.0385 1.0372 1.0360 1.1021 1.1009 1.0982 1.0980 1.0966 1.0960 1.0975 1.0985 1.0870 1.1063 1.1062 1.1060 1.1058 1.0886 1.0924 1.0962 1.0901 1.0776 0.0020 0.0005 0.0007 0.0005 0.0040 0.0025 0.0009 0.0084 0.0076 0.0081 0.0087 0.0104 0.0113 0.0197 0.0043 0.0366 0.0260 0.0434 0.0341 0.0459 0.0491 0.0493 0.0797 0.0717 0.2528 0.1351 0.1051 0.0491 0.3750 0.2022 0.2044 0.2418 0.2135 0.2286 0.1937 0.2739 0.3597 0.3750 0.2190 0.2075 0.1769 0.3874 0.4537 0.4053 1.5192 0.7074 0.8066 0.3397 0.3839 0.2287 0.1813 0.3307 0.5510 0.5738 0.9271 0.9311 1.1228 1.0716 1.1306 0.6335 1.1278 0.6930 0.6905 0.7589 0.7254 1.4318 2.2683 2.2940 1.1826 2.2834 1.4753 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