Gaussian 16 GINC-EXP-9-27 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:-.3418,3.3912,-.7886;1.9809,4.3431,.7212;.2901,3.0056,.9923;-.5034,3.9912,-1.7784;-1.0052,.5315,.0982;-1.9184,-1.6987,-.0272;-.5348,-2.2619,1.4088;-.5409,-2.0993,-1.5223;-3.2418,-.9869,-1.4483;-3.2452,-1.1606,1.46;.3003,.0064,-1.4253;.3342,-.1668,1.5234;-2.3847,1.1112,-1.3188;-2.3692,.9305,1.5959;-3.1936,.2377,-1.7787;-3.1885,.0156,1.9375;.2661,-1.3948,1.874;.2395,-1.1759,-1.9075;-4.182,.3795,3.018;-4.8593,-.4556,3.2156;-3.6378,.6464,3.9331;-4.7512,1.2644,2.7043;1.2432,-1.8384,2.9376;1.0312,-1.2998,3.8669;1.1637,-2.9098,3.1091;2.2569,-1.5826,2.6233;1.1926,-1.4829,-3.0389;2.2063,-1.202,-2.7457;1.1575,-2.5402,-3.2954;.9148,-.8823,-3.9109;-4.1756,.7195,-2.8227;-4.7097,1.611,-2.4377;-3.6166,1.0367,-3.7153;-4.8768,-.0712,-3.0894;-.2307,2.6593,.1945;2.9456,3.6197,.514;3.399,3.2409,-.883;3.7219,2.9674,1.6412;3.4356,1.7025,-1.0427;4.4106,3.643,-1.035;2.7332,3.7102,-1.6142;3.7276,1.4334,1.4562;4.7581,3.3361,1.6112;3.2794,3.2639,2.597;4.2764,1.0342,.0679;3.8479,1.4497,-2.0268;2.4118,1.311,-1.0214;4.332,.9708,2.245;2.706,1.0471,1.569;5.3023,1.4271,-.0079;4.3414,-.4746,-.0832;5.5666,-1.1371,-.2224;3.1666,-1.2412,-.0595;5.6197,-2.5291,-.3332;6.4883,-.5597,-.2425;3.2136,-2.6313,-.1701;2.2095,-.7445,.0447;4.4436,-3.2811,-.3066;6.5804,-3.0248,-.4407;2.286,-3.1982,-.1512;4.4839,-4.3629,-.393; g16 Output=TS2_Conf1_3_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= 4.11D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 1.1686 1.2306 2.1728 1.2234 1.0137 2.4132 2.0739 2.0768 2.0608 2.0647 2.2665 2.0721 2.072 2.0682 2.0644 1.2687 1.2689 1.2693 1.2707 1.2783 1.2789 1.2763 1.2748 1.5121 1.5122 1.5109 1.5109 1.0933 1.0976 1.0979 1.0949 1.088 1.0916 1.092 1.0885 1.0946 1.1082 1.1 1.09 1.5168 1.5162 1.5471 1.0992 1.0946 1.5451 1.1002 1.0942 1.545 1.0965 1.0963 1.5453 1.0962 1.098 1.1012 1.5177 1.3998 1.4029 1.3975 1.0878 1.3953 1.0833 1.3961 1.0864 1.3978 1.0872 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 61 105.712 120.7896 88.0546 88.2213 88.3353 88.0692 90.7437 89.2873 93.0836 89.6113 93.7909 90.1248 89.6487 90.7733 87.8507 87.9717 87.6941 87.9858 90.205 90.0414 89.7801 89.6594 119.3313 119.1553 119.1184 118.9054 118.7722 118.4676 118.6526 118.7054 126.1979 117.549 116.2517 126.318 117.5151 116.1669 126.11 117.758 116.1312 126.005 117.8635 116.1315 110.6293 109.1751 109.295 110.0118 110.249 107.4139 109.1369 110.657 109.2183 109.6633 107.9935 110.1206 109.4034 110.6993 108.9627 110.0645 107.9588 109.6982 109.2381 108.786 110.8267 107.1545 111.0138 109.7251 118.1574 119.5726 121.9892 122.6377 122.1545 115.1029 110.5202 108.1193 109.0477 109.1316 111.8297 108.0905 109.8765 108.5264 109.0131 109.0268 112.0296 108.2927 111.6418 109.3183 109.3293 109.9243 109.8603 106.6355 111.4317 109.5608 109.4903 109.9749 109.3799 106.8941 109.9246 107.6456 112.4412 107.4911 111.1941 107.9354 121.188 120.3744 118.4258 120.8339 119.4955 119.6705 120.9872 119.3952 119.6175 120.1976 119.732 120.0705 120.03 119.2968 120.6731 119.5254 120.2504 120.2241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 11 6 6 5 5 2 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 185.4287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1382 176.1238 176.5567 175.5449 175.9575 182.8918 177.9682 180.4758 179.8519 180.1429 179.6015 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 -85.2267 93.3722 -82.721 -32.7471 141.1371 91.0703 0.7889 -89.0725 -178.8125 0.2654 -90.016 -179.8775 90.3825 -179.5865 90.1321 0.2706 -89.4694 -89.4055 -179.6869 90.4516 0.7116 -0.007 88.1878 -88.3655 -177.9753 -1.0349 -89.0653 87.0454 177.7947 -0.2381 87.8363 -88.3028 -179.0754 -1.2807 -89.5141 87.0495 176.6999 62.1317 -111.6683 153.0827 -20.7173 -27.1356 159.0644 -117.2556 68.9443 0.4159 88.3784 -87.5669 -1.8795 -89.7216 85.821 -0.4035 -88.3824 87.5943 -0.4004 87.4475 -88.1051 -1.4468 178.911 2.5418 -177.4803 0.3476 179.891 -0.5448 179.5395 -1.5761 178.4457 1.756 -178.5967 -0.0185 -179.5671 1.4054 -178.6779 127.9619 -115.379 5.3392 -52.449 64.2101 -175.0717 -1.9955 119.2062 -123.5708 178.0802 -60.718 56.5049 -116.4626 4.2993 125.6822 63.8594 -175.3787 -53.9958 -128.7019 -7.2404 113.4789 51.2782 172.7397 -66.541 -123.4763 117.1386 -0.1596 52.8715 -66.5136 176.1881 122.6209 -118.2512 -0.5021 -53.7464 65.3815 -176.8694 -53.2654 -175.108 68.5039 65.5061 -56.3365 -172.7246 -174.9547 63.2027 -53.1853 55.2368 177.1702 -65.8996 -63.5839 58.3495 175.2797 176.5684 -61.4982 55.432 56.3866 -60.4073 -179.1581 177.8789 61.0851 -57.6657 -65.0757 178.1305 59.3796 -57.5257 59.3648 177.301 -179.2192 -62.3287 55.6075 63.6751 -179.4345 -61.4982 121.3935 -59.8767 -114.8544 63.8755 2.8127 -178.4574 178.6634 -1.225 -0.0906 -179.979 -178.6919 1.4115 0.0726 -179.824 0.011 179.9906 179.8992 -0.1212 0.0252 -179.8354 179.9215 0.061 0.0882 179.9771 -179.8914 -0.0025 -0.106 -179.9949 179.7526 -0.1363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 57 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00008 0.00008 0.00046 0.00140 0.00160 0.00287 0.00322 0.00357 0.00421 0.00537 0.00735 0.00784 0.00810 0.00969 0.01036 0.01219 0.01229 0.01265 0.01351 0.01540 0.01700 0.01736 0.01758 0.01853 0.01872 0.02202 0.02446 0.02585 0.02686 0.02798 0.02850 0.02873 0.03210 0.03318 0.03376 0.03503 0.03643 0.03751 0.03875 0.03929 0.04140 0.04146 0.04185 0.04425 0.04547 0.04632 0.04837 0.04955 0.05072 0.05235 0.05572 0.05639 0.05662 0.05737 0.05753 0.05803 0.05856 0.05949 0.06087 0.06199 0.06416 0.06454 0.06594 0.06887 0.07152 0.07275 0.07417 0.07812 0.07926 0.07997 0.08226 0.08279 0.08382 0.09805 0.09863 0.10008 0.11238 0.11297 0.11630 0.11887 0.12008 0.12289 0.12416 0.12684 0.12756 0.12804 0.12822 0.12854 0.12881 0.12937 0.13337 0.13486 0.13599 0.13784 0.13877 0.13935 0.14273 0.14341 0.14479 0.14683 0.14794 0.15490 0.16593 0.17772 0.18395 0.19267 0.19341 0.19503 0.20613 0.20760 0.21046 0.21066 0.21248 0.21481 0.22387 0.22653 0.22694 0.23469 0.24191 0.24416 0.24979 0.25492 0.27125 0.28470 0.29590 0.29709 0.30206 0.30403 0.30573 0.31411 0.31490 0.32833 0.32906 0.33022 0.33109 0.33403 0.33475 0.33663 0.34060 0.34197 0.34249 0.34335 0.34373 0.34441 0.34564 0.34639 0.35185 0.35265 0.35564 0.35672 0.35842 0.35976 0.36040 0.36076 0.36257 0.36708 0.37656 0.42093 0.42689 0.47133 0.47253 0.47486 0.49957 0.50938 0.51276 0.51311 0.54014 0.56745 0.60554 0.60607 0.61701 0.82947 0.84970 1.07892 2.52403 4.69866 -3.35170547e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 4.06568 2.31200 1.92454 4.55980 3.91850 3.93261 3.89503 3.90236 4.31358 3.91329 3.92417 3.90264 3.89751 2.39817 2.39882 2.40085 2.40284 2.41558 2.41574 2.40993 2.40783 2.85632 2.85704 2.85479 2.85354 2.06260 2.06472 2.07162 2.06305 2.06384 2.07068 2.06996 2.06339 2.06371 2.07143 2.06517 2.06231 2.86484 2.86259 2.92455 2.07819 2.06680 2.92114 2.07801 2.06689 2.92101 2.07147 2.07086 2.92110 2.07148 2.07123 2.08004 2.86996 2.64471 2.65086 2.64191 2.05610 2.63641 2.04615 2.63879 2.05417 2.64167 2.05325 2.05341 2.06931 2.13470 1.53881 1.53572 1.53976 1.53730 1.61579 1.54081 1.56945 1.54505 1.59837 1.57719 1.60988 1.63782 1.53671 1.53277 1.53294 1.53594 1.60577 1.55219 1.54873 1.57125 2.08125 2.08040 2.07709 2.07535 2.07341 2.06972 2.07147 2.07058 2.20350 2.04876 2.03069 2.20553 2.04449 2.03291 2.19851 2.04226 2.04165 2.19520 2.05153 2.03589 1.92771 1.92156 1.89650 1.93410 1.89896 1.88394 1.92961 1.92054 1.88849 1.93379 1.89891 1.89136 1.89067 1.92262 1.92386 1.89425 1.89658 1.93487 1.89738 1.91975 1.92823 1.88222 1.90179 1.93344 2.05068 2.04364 2.06788 2.13968 2.13815 2.00267 1.91459 1.89397 1.90795 1.90722 1.94543 1.89385 1.90420 1.89913 1.90650 1.90923 1.94951 1.89463 1.95488 1.90928 1.90176 1.91823 1.91640 1.86082 1.95306 1.91408 1.89678 1.91935 1.90881 1.86972 1.92283 1.88014 1.95202 1.87918 1.93907 1.88779 2.12182 2.09746 2.06384 2.10834 2.08578 2.08907 2.11752 2.07939 2.08625 2.09956 2.08835 2.09527 2.09080 2.07939 2.11297 2.08631 2.09835 2.09853 3.24446 3.10825 3.07611 3.07548 3.06965 3.06872 3.17360 3.15063 3.16317 3.12444 3.15725 3.12271 -1.31537 1.57413 -1.48460 -0.42730 2.19155 1.61385 0.00674 -1.54340 -3.11598 -0.00312 -1.61023 3.12281 1.55024 -3.12755 1.54852 -0.00162 -1.57420 -1.54931 3.12676 1.57662 0.00404 0.03816 1.57238 -1.50253 -3.11247 -0.03453 -1.57170 1.50364 3.14080 0.00510 1.54481 -1.53198 3.11308 -0.01037 -1.54692 1.52916 3.13956 0.63425 -1.98669 2.25002 -0.37092 -0.90649 2.75576 -2.48633 1.17592 0.04248 1.57401 -1.49407 -0.05472 -1.59005 1.47903 -0.00128 -1.53486 1.53462 0.00084 1.53817 -1.53207 -0.08692 3.09807 0.10626 -3.07317 0.00609 -3.11165 -0.00998 3.10612 -0.09768 3.08145 0.08261 -3.10236 -0.00803 3.10992 0.01485 -3.10140 1.75277 -2.47316 -0.33329 -1.36735 0.68990 2.82977 0.37806 2.51963 -1.70369 -2.78646 -0.64489 1.41498 -2.73186 -0.59008 1.47344 0.44915 2.59093 -1.62875 -1.55065 0.51883 2.65951 1.55659 -2.65710 -0.51643 -2.09588 2.10478 0.04223 0.96878 -1.11374 3.10689 2.08382 -2.11743 -0.05178 -0.98092 1.10101 -3.11652 -0.93901 -3.07031 1.18477 1.13536 -0.99594 -3.02404 -3.05470 1.09718 -0.93092 0.96805 3.10290 -1.14165 -1.10761 1.02725 3.06588 3.07756 -1.07076 0.96787 0.95937 -1.08590 3.12508 3.08555 1.04028 -1.03193 -1.15599 3.08193 1.00972 -0.97665 1.06922 3.13337 -3.10849 -1.06262 1.00153 1.12606 -3.11126 -1.04711 2.10071 -1.05349 -2.02590 1.10309 0.03304 -3.12116 3.12865 -0.01252 -0.00058 3.14145 -3.12750 0.02151 0.00190 -3.13227 -0.00108 3.14057 3.14008 -0.00145 -0.00156 -3.13689 3.13258 -0.00274 0.00144 -3.14148 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2.07162 2.06305 2.06384 2.07068 2.06996 2.06337 2.06372 2.07144 2.06516 2.06231 2.86484 2.86259 2.92455 2.07819 2.06680 2.92114 2.07801 2.06689 2.92101 2.07147 2.07087 2.92110 2.07148 2.07123 2.08004 2.86996 2.64471 2.65086 2.64191 2.05610 2.63640 2.04615 2.63879 2.05417 2.64166 2.05325 2.05341 2.06927 2.13469 1.53880 1.53572 1.53976 1.53730 1.61579 1.54082 1.56946 1.54505 1.59836 1.57719 1.60988 1.63781 1.53671 1.53278 1.53294 1.53594 1.60576 1.55220 1.54873 1.57125 2.08125 2.08039 2.07709 2.07535 2.07341 2.06972 2.07147 2.07058 2.20350 2.04874 2.03072 2.20553 2.04449 2.03291 2.19851 2.04226 2.04166 2.19520 2.05158 2.03583 1.92771 1.92155 1.89651 1.93409 1.89898 1.88394 1.92961 1.92054 1.88849 1.93379 1.89891 1.89136 1.89068 1.92268 1.92379 1.89432 1.89651 1.93487 1.89735 1.91979 1.92821 1.88226 1.90172 1.93347 2.05068 2.04365 2.06789 2.13968 2.13814 2.00267 1.91459 1.89397 1.90796 1.90722 1.94543 1.89385 1.90421 1.89913 1.90650 1.90923 1.94951 1.89463 1.95488 1.90927 1.90177 1.91823 1.91640 1.86082 1.95306 1.91408 1.89678 1.91935 1.90882 1.86972 1.92283 1.88014 1.95202 1.87918 1.93908 1.88779 2.12182 2.09746 2.06384 2.10834 2.08578 2.08907 2.11752 2.07939 2.08625 2.09956 2.08835 2.09527 2.09080 2.07939 2.11297 2.08631 2.09835 2.09853 3.24445 3.10826 3.07610 3.07548 3.06965 3.06872 3.17360 3.15063 3.16316 3.12444 3.15725 3.12271 -1.31538 1.57415 -1.48459 -0.42730 2.19161 1.61383 0.00672 -1.54342 -3.11599 -0.00313 -1.61024 3.12280 1.55023 -3.12757 1.54851 -0.00163 -1.57421 -1.54933 3.12675 1.57661 0.00403 0.03818 1.57240 -1.50251 -3.11245 -0.03450 -1.57167 1.50367 3.14081 0.00513 1.54483 -1.53195 3.11312 -0.01035 -1.54690 1.52918 3.13958 0.63429 -1.98670 2.25005 -0.37094 -0.90646 2.75574 -2.48630 1.17590 0.04249 1.57403 -1.49407 -0.05470 -1.59003 1.47904 -0.00129 -1.53487 1.53461 0.00084 1.53817 -1.53205 -0.08691 3.09808 0.10625 -3.07317 0.00611 -3.11156 -0.00998 3.10614 -0.09768 3.08143 0.08259 -3.10239 -0.00807 3.10982 0.01483 -3.10143 1.75145 -2.47442 -0.33450 -1.36862 0.68869 2.82862 0.37778 2.51934 -1.70399 -2.78673 -0.64517 1.41469 -2.73193 -0.59015 1.47336 0.44907 2.59085 -1.62882 -1.55283 0.51679 2.65746 1.55444 -2.65914 -0.51847 -2.09588 2.10478 0.04223 0.96878 -1.11374 3.10689 2.08382 -2.11743 -0.05178 -0.98092 1.10101 -3.11652 -0.93901 -3.07031 1.18477 1.13536 -0.99594 -3.02404 -3.05471 1.09718 -0.93092 0.96805 3.10290 -1.14165 -1.10761 1.02725 3.06588 3.07757 -1.07077 0.96787 0.95937 -1.08590 3.12508 3.08554 1.04027 -1.03194 -1.15599 3.08193 1.00972 -0.97664 1.06922 3.13337 -3.10849 -1.06262 1.00153 1.12606 -3.11126 -1.04711 2.10068 -1.05351 -2.02593 1.10306 0.03301 -3.12118 3.12865 -0.01251 -0.00058 3.14145 -3.12751 0.02151 0.00190 -3.13227 -0.00107 3.14057 3.14008 -0.00145 -0.00155 -3.13687 3.13258 -0.00274 0.00144 -3.14148 -3.14021 0.00005 -0.00014 -3.14041 3.13506 -0.00521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.003936 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.642168e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 2.0736 2.081 2.0612 2.065 2.2826 2.0708 2.0766 2.0652 2.0625 1.2691 1.2694 1.2705 1.2715 1.2783 1.2784 1.2753 1.2742 1.5115 1.5119 1.5107 1.51 1.0915 1.0926 1.0963 1.0917 1.0921 1.0958 1.0954 1.0919 1.0921 1.0962 1.0928 1.0913 1.516 1.5148 1.5476 1.0997 1.0937 1.5458 1.0996 1.0938 1.5457 1.0962 1.0959 1.5458 1.0962 1.096 1.1007 1.5187 1.3995 1.4028 1.398 1.088 1.3951 1.0828 1.3964 1.087 1.3979 1.0865 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 61 118.5627 122.3091 88.1671 87.9902 88.2216 88.0808 92.5782 88.2822 89.9226 88.5249 91.5797 90.3666 92.2394 93.8401 88.047 87.8215 87.8309 88.003 92.0039 88.934 88.7357 90.0261 119.2469 119.1979 119.0084 118.9087 118.7977 118.5864 118.6864 118.6354 126.2513 117.3855 116.3502 126.3676 117.1405 116.4771 125.9652 117.0129 116.9782 125.7755 117.5437 116.6477 110.4495 110.0971 108.6615 110.8156 108.8025 107.9421 110.5586 110.039 108.2028 110.7981 108.7996 108.3672 108.3272 110.1582 110.2288 108.5326 108.666 110.8598 108.7118 109.9934 110.4796 107.843 108.9644 110.7779 117.4951 117.0917 118.4808 122.5947 122.5067 114.7447 109.6981 108.5167 109.3177 109.2759 111.4651 108.5097 109.1028 108.8122 109.2346 109.391 111.6989 108.5544 112.0065 109.3936 108.9631 109.9067 109.8019 106.617 111.902 109.6688 108.6776 109.9708 109.367 107.1272 110.1702 107.7243 111.8425 107.6692 111.1006 108.1626 121.5712 120.1755 118.2495 120.7989 119.5065 119.6947 121.325 119.1403 119.5333 120.2957 119.6539 120.0504 119.7941 119.1405 121.0644 119.5366 120.2265 120.2369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 11 6 6 5 5 2 11 6 6 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 185.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0897 176.2478 176.2118 175.8779 175.8246 181.834 180.5177 181.236 179.0171 180.8973 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 -75.3652 90.1912 -85.0615 -24.4826 125.5664 92.4669 0.386 -88.4304 -178.5322 -0.1786 -92.2595 178.9241 88.8223 -179.1957 88.7234 -0.093 -90.1948 -88.7691 179.15 90.3335 0.2317 2.1864 90.0909 -86.0885 -178.3313 -1.9784 -90.0519 86.1523 179.9544 0.2924 88.5111 -87.7761 178.3665 -0.594 -88.6319 87.6143 179.8834 36.3397 -113.8289 128.9167 -21.2519 -51.9381 157.8932 -142.4562 67.3752 2.4337 90.1842 -85.6042 -3.135 -91.1031 84.7419 -0.0736 -87.941 87.927 0.0478 88.1305 -87.7809 -4.98 177.5065 6.0883 -176.0796 0.3488 -178.2842 -0.5721 177.9675 -5.5965 176.5541 4.7333 -177.7524 -0.4603 178.1851 0.8509 -177.6972 100.4265 -141.7018 -19.0961 -78.3433 39.5285 162.1341 21.6612 144.3643 -97.6141 -159.6525 -36.9495 81.0721 -156.524 -33.809 84.4216 25.7341 148.4491 -93.3202 -88.846 29.7269 152.3785 89.1863 -152.2408 -29.5893 -120.0851 120.595 2.4195 55.5073 -63.8127 178.0118 119.3938 -121.3199 -2.967 -56.2029 63.0835 -178.5637 -53.8014 -175.9159 67.8824 65.0513 -57.0632 -173.2649 -175.0216 62.8639 -53.3378 55.465 177.7832 -65.4116 -63.4613 58.857 175.6621 176.3315 -61.3503 55.4549 54.9679 -62.2174 179.0536 176.7889 59.6036 -59.1254 -66.2331 176.5815 57.8525 -55.9577 61.2618 179.5289 -178.1033 -60.8838 57.3833 64.5182 -178.2623 -59.9952 120.3616 -60.3606 -116.0757 63.2022 1.8929 -178.8293 179.2583 -0.7171 -0.033 179.9916 -179.1925 1.2327 0.109 -179.4657 -0.0619 179.9414 179.9134 -0.0833 -0.0896 -179.7303 179.4835 -0.1572 0.0822 -179.9934 -179.921 0.0033 -0.0075 -179.9318 179.6262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 6 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No 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 center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 61 61 61 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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0.1462766 0.0895473 0.0760230 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 1.58D-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= 5.95D-02 3.83D-02. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 9.39D-04 4.80D-03. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 6.85D-06 3.42D-04. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 2.09D-08 1.48D-05. 160 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 3.02D-11 4.90D-07. 48 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 3.37D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1108 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 -0.000567309 0.005106441 -0.009555735 -0.000194849 -0.000193058 0.000162255 0.001301805 0.000647624 0.002150857 0.000835365 -0.002986288 0.004977820 -0.000934629 0.000707121 -0.000061561 0.001247423 -0.000181077 0.000165260 0.000256847 0.000151937 -0.000032018 0.000114052 -0.000026894 0.000112739 0.000280621 -0.000461311 0.000389620 0.000078838 -0.000075644 0.000051679 -0.000048968 0.000113224 -0.000051090 -0.000096831 0.000188275 -0.000039239 -0.000704715 -0.000363429 -0.000240023 -0.000248711 -0.000138272 -0.000037057 -0.000440663 -0.000042993 -0.000199698 -0.000038137 0.000065686 -0.000081399 0.000041462 0.000214456 -0.000025546 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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:-.1393,3.3842,-.999;1.991,4.1935,.7857;.0748,3.2233,.9111;.0351,3.7914,-2.0778;-1.0656,.6825,.0695;-1.69,-1.6474,.0039;-.2609,-1.9983,1.4609;-.3018,-1.8948,-1.5205;-3.0985,-1.1488,-1.4218;-3.0573,-1.2485,1.4956;.2735,.2981,-1.4664;.3288,.1919,1.5343;-2.5062,1.0425,-1.36;-2.4653,.9439,1.565;-3.2032,.0636,-1.7868;-3.1515,-.0615,1.9417;.3952,-1.0205,1.9341;.3278,-.8818,-1.9551;-4.1989,.196,3.0012;-4.4694,-.7342,3.504;-3.833,.9335,3.7195;-5.0921,.6092,2.5182;1.3836,-1.3259,3.035;1.5747,-.4352,3.6367;1.0099,-2.1417,3.6577;2.3232,-1.6476,2.572;1.2611,-1.0884,-3.1241;2.2483,-1.3578,-2.7332;.9018,-1.9057,-3.7526;1.3536,-.1658,-3.701;-4.2725,.3939,-2.8027;-5.1353,.8214,-2.2789;-3.9015,1.1445,-3.505;-4.589,-.5073,-3.3307;-.4108,2.8691,.089;2.9845,3.5044,.5989;3.5022,3.1769,-.7879;3.73,2.8271,1.7303;3.5032,1.6433,-.9956;4.5309,3.5558,-.8751;2.8819,3.6815,-1.5341;3.7065,1.2976,1.5075;4.7715,3.1801,1.7301;3.2688,3.1042,2.6825;4.2746,.9077,.1238;3.9459,1.4083,-1.9705;2.4671,1.2877,-1.028;4.2775,.8005,2.3003;2.6711,.9472,1.5872;5.322,1.2441,.0858;4.2537,-.5983,-.0712;5.4346,-1.3344,-.2198;3.0333,-1.2898,-.091;5.3973,-2.7224,-.383;6.3926,-.8187,-.2076;2.9871,-2.6749,-.2518;2.1103,-.7336,.014;4.1749,-3.3972,-.3988;6.3259,-3.2756,-.4978;2.022,-3.1739,-.2664;4.1471,-4.476,-.5256; Gaussian 16 GINC-EXP-9-27 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:.0113,3.3518,-.9354;2.226,3.9256,.8378;.2284,3.1374,.9692;.2125,3.76,-2.0091;-1.1542,.7303,.0982;-1.9956,-1.5291,.0007;-.5913,-2.0386,1.4349;-.6521,-1.8785,-1.5437;-3.3652,-.8752,-1.3999;-3.3043,-1.0303,1.5147;.1273,.2494,-1.4594;.2025,.085,1.5383;-2.5688,1.2494,-1.3082;-2.5082,1.0952,1.6141;-3.3591,.348,-1.7432;-3.282,.1521,1.9818;.1586,-1.1352,1.9168;.0656,-.9215,-1.9685;-4.2899,.4878,3.0576;-4.6416,-.4217,3.5478;-3.8491,1.1748,3.7839;-5.1451,.9916,2.5921;1.1248,-1.5517,3.0009;1.4048,-.6937,3.6151;.6823,-2.3397,3.614;2.0253,-1.9518,2.5216;.9636,-1.1938,-3.1515;1.9249,-1.5617,-2.7768;.5227,-1.9625,-3.7895;1.1367,-.2739,-3.7139;-4.4026,.7953,-2.7409;-5.2161,1.2925,-2.2;-3.9698,1.5202,-3.4348;-4.8077,-.0626,-3.2803;-.2965,2.8451,.1469;3.1484,3.1497,.6278;3.6191,2.7999,-.7702;3.8382,2.3854,1.739;3.4738,1.2769,-1.0036;4.6779,3.082,-.863;3.0416,3.3737,-1.5005;3.6687,.8691,1.4908;4.9082,2.6391,1.7326;3.4146,2.6876,2.701;4.1838,.4523,.0942;3.8826,1.0189,-1.9874;2.4086,1.0207,-1.0299;4.1984,.3065,2.2684;2.6058,.616,1.5766;5.2577,.6895,.0496;4.0193,-1.0414,-.1258;5.1243,-1.8823,-.3006;2.7392,-1.6148,-.1431;4.9549,-3.2575,-.4866;6.1266,-1.4591,-.2908;2.5613,-2.9863,-.3267;1.8737,-.9764,-.0181;3.6744,-3.8142,-.4995;5.8263,-3.8933,-.6216;1.5535,-3.3922,-.3384;3.5441,-4.8832,-.6441; 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 2.0736 2.081 2.0612 2.065 2.2826 2.0708 2.0766 2.0652 2.0625 1.2691 1.2694 1.2705 1.2715 1.2783 1.2784 1.2753 1.2742 1.5115 1.5119 1.5107 1.51 1.0915 1.0926 1.0963 1.0917 1.0921 1.0958 1.0954 1.0919 1.0921 1.0962 1.0928 1.0913 1.516 1.5148 1.5476 1.0997 1.0937 1.5458 1.0996 1.0938 1.5457 1.0962 1.0959 1.5458 1.0962 1.096 1.1007 1.5187 1.3995 1.4028 1.398 1.088 1.3951 1.0828 1.3964 1.087 1.3979 1.0865 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 61 118.5627 122.3091 88.1671 87.9902 88.2216 88.0808 92.5782 88.2822 89.9226 88.5249 91.5797 90.3666 92.2394 93.8401 88.047 87.8215 87.8309 88.003 92.0039 88.934 88.7357 90.0261 119.2469 119.1979 119.0084 118.9087 118.7977 118.5864 118.6864 118.6354 126.2513 117.3855 116.3502 126.3676 117.1405 116.4771 125.9652 117.0129 116.9782 125.7755 117.5437 116.6477 110.4495 110.0971 108.6615 110.8156 108.8025 107.9421 110.5586 110.039 108.2028 110.7981 108.7996 108.3672 108.3272 110.1582 110.2288 108.5326 108.666 110.8598 108.7118 109.9934 110.4796 107.843 108.9644 110.7779 117.4951 117.0917 118.4808 122.5947 122.5067 114.7447 109.6981 108.5167 109.3177 109.2759 111.4651 108.5097 109.1028 108.8122 109.2346 109.391 111.6989 108.5544 112.0065 109.3936 108.9631 109.9067 109.8019 106.617 111.902 109.6688 108.6776 109.9708 109.367 107.1272 110.1702 107.7243 111.8425 107.6692 111.1006 108.1626 121.5712 120.1755 118.2495 120.7989 119.5065 119.6947 121.325 119.1403 119.5333 120.2957 119.6539 120.0504 119.7941 119.1405 121.0644 119.5366 120.2265 120.2369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 11 6 6 5 5 2 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 185.8936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0897 176.2478 176.2118 175.8779 175.8246 181.834 180.5177 181.236 179.0171 180.8973 178.9182 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 -75.3652 90.1912 -85.0615 -24.4826 125.5664 92.4669 0.386 -88.4304 -178.5322 -0.1786 -92.2595 178.9241 88.8223 -179.1957 88.7234 -0.093 -90.1948 -88.7691 179.15 90.3335 0.2317 2.1864 90.0909 -86.0885 -178.3313 -1.9784 -90.0519 86.1523 179.9544 0.2924 88.5111 -87.7761 178.3665 -0.594 -88.6319 87.6143 179.8834 36.3397 -113.8289 128.9167 -21.2519 -51.9381 157.8932 -142.4562 67.3752 2.4337 90.1842 -85.6042 -3.135 -91.1031 84.7419 -0.0736 -87.941 87.927 0.0478 88.1305 -87.7809 -4.98 177.5065 6.0883 -176.0796 0.3488 -178.2842 -0.5721 177.9675 -5.5965 176.5541 4.7333 -177.7524 -0.4603 178.1851 0.8509 -177.6972 100.4265 -141.7018 -19.0961 -78.3433 39.5285 162.1341 21.6612 144.3643 -97.6141 -159.6525 -36.9495 81.0721 -156.524 -33.809 84.4216 25.7341 148.4491 -93.3202 -88.846 29.7269 152.3785 89.1863 -152.2408 -29.5893 -120.0851 120.595 2.4195 55.5073 -63.8127 178.0118 119.3938 -121.3199 -2.967 -56.2029 63.0835 -178.5637 -53.8014 -175.9159 67.8824 65.0513 -57.0632 -173.2649 -175.0216 62.8639 -53.3378 55.465 177.7832 -65.4116 -63.4613 58.857 175.6621 176.3315 -61.3503 55.4549 54.9679 -62.2174 179.0536 176.7889 59.6036 -59.1254 -66.2331 176.5815 57.8525 -55.9577 61.2618 179.5289 -178.1033 -60.8838 57.3833 64.5182 -178.2623 -59.9952 120.3616 -60.3606 -116.0757 63.2022 1.8929 -178.8293 179.2583 -0.7171 -0.033 179.9916 -179.1925 1.2327 0.109 -179.4657 -0.0619 179.9414 179.9134 -0.0833 -0.0896 -179.7303 179.4835 -0.1572 0.0822 -179.9934 -179.921 0.0033 -0.0075 -179.9318 179.6262 -0.2982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00243 0.00301 0.00335 0.00414 0.00478 0.00722 0.00732 0.00822 0.00925 0.00972 0.01069 0.01208 0.01243 0.01332 0.01489 0.01541 0.01715 0.01757 0.01816 0.01864 0.02213 0.02453 0.02564 0.02654 0.02798 0.02817 0.02874 0.03084 0.03315 0.03342 0.03493 0.03656 0.03705 0.03789 0.03966 0.04054 0.04107 0.04162 0.04192 0.04536 0.04577 0.04703 0.04942 0.05025 0.05180 0.05546 0.05637 0.05653 0.05681 0.05691 0.05721 0.05764 0.05918 0.05924 0.05975 0.05992 0.06084 0.06252 0.06456 0.06819 0.07142 0.07209 0.07436 0.07798 0.07921 0.08087 0.08194 0.08427 0.08797 0.09797 0.09839 0.11210 0.11316 0.11626 0.11743 0.11935 0.12261 0.12373 0.12613 0.12711 0.12813 0.12829 0.12837 0.12885 0.12908 0.13277 0.13315 0.13900 0.13918 0.13933 0.13998 0.14056 0.14339 0.14378 0.14543 0.14646 0.15522 0.16472 0.17389 0.18239 0.19239 0.19259 0.19502 0.20501 0.20968 0.21072 0.21119 0.21158 0.21209 0.21473 0.21703 0.22068 0.22204 0.22687 0.24102 0.24508 0.25090 0.27043 0.28269 0.29463 0.29579 0.30170 0.30345 0.30410 0.31209 0.31492 0.32927 0.32981 0.33091 0.33484 0.33526 0.34027 0.34049 0.34186 0.34270 0.34338 0.34401 0.34604 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 0.37097 0.41980 0.42547 0.45479 0.47195 0.47281 0.50230 0.50681 0.50722 0.51269 0.53665 0.56531 0.60317 0.60759 0.61609 0.82402 0.83267 1.08905 1.93571 3.05623 Angle between quadratic step and forces= 88.70 degrees. 1 2 0.00006608 0.00000001 0.00000001 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 4.06568 2.31200 1.92454 4.55980 3.91850 3.93261 3.89503 3.90236 4.31358 3.91329 3.92417 3.90264 3.89751 2.39817 2.39882 2.40085 2.40284 2.41558 2.41574 2.40993 2.40783 2.85632 2.85704 2.85479 2.85354 2.06260 2.06472 2.07162 2.06305 2.06384 2.07068 2.06996 2.06339 2.06371 2.07143 2.06517 2.06231 2.86484 2.86259 2.92455 2.07819 2.06680 2.92114 2.07801 2.06689 2.92101 2.07147 2.07086 2.92110 2.07148 2.07123 2.08004 2.86996 2.64471 2.65086 2.64191 2.05610 2.63641 2.04615 2.63879 2.05417 2.64167 2.05325 2.05341 2.06931 2.13470 1.53881 1.53572 1.53976 1.53730 1.61579 1.54081 1.56945 1.54505 1.59837 1.57719 1.60988 1.63782 1.53671 1.53277 1.53294 1.53594 1.60577 1.55219 1.54873 1.57125 2.08125 2.08040 2.07709 2.07535 2.07341 2.06972 2.07147 2.07058 2.20350 2.04876 2.03069 2.20553 2.04449 2.03291 2.19851 2.04226 2.04165 2.19520 2.05153 2.03589 1.92771 1.92156 1.89650 1.93410 1.89896 1.88394 1.92961 1.92054 1.88849 1.93379 1.89891 1.89136 1.89067 1.92262 1.92386 1.89425 1.89658 1.93487 1.89738 1.91975 1.92823 1.88222 1.90179 1.93344 2.05068 2.04364 2.06788 2.13968 2.13815 2.00267 1.91459 1.89397 1.90795 1.90722 1.94543 1.89385 1.90420 1.89913 1.90650 1.90923 1.94951 1.89463 1.95488 1.90928 1.90176 1.91823 1.91640 1.86082 1.95306 1.91408 1.89678 1.91935 1.90881 1.86972 1.92283 1.88014 1.95202 1.87918 1.93907 1.88779 2.12182 2.09746 2.06384 2.10834 2.08578 2.08907 2.11752 2.07939 2.08625 2.09956 2.08835 2.09527 2.09080 2.07939 2.11297 2.08631 2.09835 2.09853 3.24446 3.10825 3.07611 3.07548 3.06965 3.06872 3.17360 3.15063 3.16317 3.12444 3.15725 3.12271 -1.31537 1.57413 -1.48460 -0.42730 2.19155 1.61385 0.00674 -1.54340 -3.11598 -0.00312 -1.61023 3.12281 1.55024 -3.12755 1.54852 -0.00162 -1.57420 -1.54931 3.12676 1.57662 0.00404 0.03816 1.57238 -1.50253 -3.11247 -0.03453 -1.57170 1.50364 3.14080 0.00510 1.54481 -1.53198 3.11308 -0.01037 -1.54692 1.52916 3.13956 0.63425 -1.98669 2.25002 -0.37092 -0.90649 2.75576 -2.48633 1.17592 0.04248 1.57401 -1.49407 -0.05472 -1.59005 1.47903 -0.00128 -1.53486 1.53462 0.00084 1.53817 -1.53207 -0.08692 3.09807 0.10626 -3.07317 0.00609 -3.11165 -0.00998 3.10612 -0.09768 3.08145 0.08261 -3.10236 -0.00803 3.10992 0.01485 -3.10140 1.75277 -2.47316 -0.33329 -1.36735 0.68990 2.82977 0.37806 2.51963 -1.70369 -2.78646 -0.64489 1.41498 -2.73186 -0.59008 1.47344 0.44915 2.59093 -1.62875 -1.55065 0.51883 2.65951 1.55659 -2.65710 -0.51643 -2.09588 2.10478 0.04223 0.96878 -1.11374 3.10689 2.08382 -2.11743 -0.05178 -0.98092 1.10101 -3.11652 -0.93901 -3.07031 1.18477 1.13536 -0.99594 -3.02404 -3.05470 1.09718 -0.93092 0.96805 3.10290 -1.14165 -1.10761 1.02725 3.06588 3.07756 -1.07076 0.96787 0.95937 -1.08590 3.12508 3.08555 1.04028 -1.03193 -1.15599 3.08193 1.00972 -0.97665 1.06922 3.13337 -3.10849 -1.06262 1.00153 1.12606 -3.11126 -1.04711 2.10071 -1.05349 -2.02590 1.10309 0.03304 -3.12116 3.12865 -0.01252 -0.00058 3.14145 -3.12750 0.02151 0.00190 -3.13227 -0.00108 3.14057 3.14008 -0.00145 -0.00156 -3.13689 3.13258 -0.00274 0.00144 -3.14148 -3.14021 0.00006 -0.00013 -3.14040 3.13507 -0.00520 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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 2.0736 2.081 2.0612 2.065 2.2826 2.0708 2.0766 2.0652 2.0625 1.2691 1.2694 1.2705 1.2715 1.2783 1.2784 1.2753 1.2742 1.5115 1.5119 1.5107 1.51 1.0915 1.0926 1.0963 1.0917 1.0921 1.0958 1.0954 1.0919 1.0921 1.0962 1.0928 1.0913 1.516 1.5148 1.5476 1.0997 1.0937 1.5458 1.0996 1.0938 1.5457 1.0962 1.0959 1.5458 1.0962 1.096 1.1007 1.5187 1.3995 1.4028 1.398 1.088 1.3951 1.0828 1.3964 1.087 1.3979 1.0865 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 61 118.5627 122.3091 88.1671 87.9902 88.2216 88.0808 92.5782 88.2822 89.9226 88.5249 91.5797 90.3666 92.2394 93.8401 88.047 87.8215 87.8309 88.003 92.0039 88.934 88.7357 90.0261 119.2469 119.1979 119.0084 118.9087 118.7977 118.5864 118.6864 118.6354 126.2513 117.3855 116.3502 126.3676 117.1405 116.4771 125.9652 117.0129 116.9782 125.7755 117.5437 116.6477 110.4495 110.0971 108.6615 110.8156 108.8025 107.9421 110.5586 110.039 108.2028 110.7981 108.7996 108.3672 108.3272 110.1582 110.2288 108.5326 108.666 110.8598 108.7118 109.9934 110.4796 107.843 108.9644 110.7779 117.4951 117.0917 118.4808 122.5947 122.5067 114.7447 109.6981 108.5167 109.3177 109.2759 111.4651 108.5097 109.1028 108.8122 109.2346 109.391 111.6989 108.5544 112.0065 109.3936 108.9631 109.9067 109.8019 106.617 111.902 109.6688 108.6776 109.9708 109.367 107.1272 110.1702 107.7243 111.8425 107.6692 111.1006 108.1626 121.5712 120.1755 118.2495 120.7989 119.5065 119.6947 121.325 119.1403 119.5333 120.2957 119.6539 120.0504 119.7941 119.1405 121.0644 119.5366 120.2265 120.2369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 11 6 6 5 5 2 11 6 6 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 185.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0897 176.2478 176.2118 175.8779 175.8246 181.834 180.5177 181.236 179.0171 180.8973 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 -75.3652 90.1912 -85.0615 -24.4826 125.5664 92.4669 0.386 -88.4304 -178.5322 -0.1786 -92.2595 178.9241 88.8223 -179.1957 88.7234 -0.093 -90.1948 -88.7691 179.15 90.3335 0.2317 2.1864 90.0909 -86.0885 -178.3313 -1.9784 -90.0519 86.1523 179.9544 0.2924 88.5111 -87.7761 178.3665 -0.594 -88.6319 87.6143 179.8834 36.3397 -113.8289 128.9167 -21.2519 -51.9381 157.8932 -142.4562 67.3752 2.4337 90.1842 -85.6042 -3.135 -91.1031 84.7419 -0.0736 -87.941 87.927 0.0478 88.1305 -87.7809 -4.98 177.5065 6.0883 -176.0796 0.3488 -178.2842 -0.5721 177.9675 -5.5965 176.5541 4.7333 -177.7524 -0.4603 178.1851 0.8509 -177.6972 100.4265 -141.7018 -19.0961 -78.3433 39.5285 162.1341 21.6612 144.3643 -97.6141 -159.6525 -36.9495 81.0721 -156.524 -33.809 84.4216 25.7341 148.4491 -93.3202 -88.846 29.7269 152.3785 89.1863 -152.2408 -29.5893 -120.0851 120.595 2.4195 55.5073 -63.8127 178.0118 119.3938 -121.3199 -2.967 -56.2029 63.0835 -178.5637 -53.8014 -175.9159 67.8824 65.0513 -57.0632 -173.2649 -175.0216 62.8639 -53.3378 55.465 177.7832 -65.4116 -63.4613 58.857 175.6621 176.3315 -61.3503 55.4549 54.9679 -62.2174 179.0536 176.7889 59.6036 -59.1254 -66.2331 176.5815 57.8525 -55.9577 61.2618 179.5289 -178.1033 -60.8838 57.3833 64.5182 -178.2623 -59.9952 120.3616 -60.3606 -116.0757 63.2022 1.8929 -178.8293 179.2583 -0.7171 -0.033 179.9916 -179.1925 1.2327 0.109 -179.4657 -0.0619 179.9414 179.9134 -0.0833 -0.0896 -179.7303 179.4835 -0.1572 0.0822 -179.9934 -179.921 0.0033 -0.0075 -179.9318 179.6262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1462766 0.0895473 0.0760230 1 -1842.83846465 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. 164 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 4.06D-08 2.15D-05. 49 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 5.18D-11 9.11D-07. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 5.76D-14 3.22D-08. 2 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 6.96D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1133 with 186 vectors. Isotropic polarizability for W= 0.000000 311.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 0.664180 -0.444437 0.417990 -0.303297 0.497471 0.534285 -0.497072 -0.498702 -0.497139 -0.498802 -0.510165 -0.508528 -0.495757 -0.491787 0.672404 0.672172 0.676186 0.676095 -0.533098 0.185468 0.184905 0.189808 -0.541378 0.177674 0.187292 0.198618 -0.541211 0.199381 0.185136 0.182163 -0.533936 0.189977 0.186830 0.185961 -0.630011 0.432885 -0.354604 -0.341545 -0.308093 0.153340 0.175688 -0.307220 0.152743 0.165640 -0.171979 0.148714 0.199579 0.146357 0.192206 0.118621 0.182162 -0.196807 -0.235235 -0.126264 0.121314 -0.158341 0.170509 -0.131513 0.128374 0.173446 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 0.664180 -0.444437 -0.303297 0.497471 0.534285 -0.497072 -0.498702 -0.497139 -0.498802 -0.510165 -0.508528 -0.495757 -0.491787 0.672404 0.672172 0.676186 0.676095 0.027082 0.022205 0.025469 0.028832 -0.212021 0.432885 -0.025576 -0.023162 0.040199 0.031344 -0.053359 0.182162 -0.075493 -0.064726 0.002109 0.015105 -0.000163 -0.00000 343.760 -10.403 316.367 -6.384 -1.234 272.880 491.807 36.921 588.314 -15.536 -3.570 420.519 -2.1023 -0.0006 -0.0005 0.0005 0.8566 2.2067 22.8437 24.1562 25.1839 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 22.8370 24.1547 25.1812 27.2171 30.6262 33.7518 34.1833 44.2065 46.2890 58.0658 60.7441 63.3845 65.7626 76.0833 80.6409 97.2611 106.1115 110.5341 114.7784 121.9014 130.3882 146.8201 148.7422 154.7696 160.8378 161.7348 184.5127 196.5865 209.1838 221.9323 236.5884 240.4235 244.7673 248.9805 256.6347 272.4674 283.7338 285.0892 293.9123 303.6197 309.3819 315.0024 317.6844 331.2198 351.3464 369.6750 373.4802 426.8612 431.4143 439.1399 476.8397 490.5823 505.8367 549.8739 572.8076 573.5532 580.6413 589.4289 596.5617 609.1057 621.2474 621.9650 624.9830 626.2427 626.5383 636.0757 699.2774 699.8085 715.7034 719.1072 726.8089 727.0319 766.9809 776.8981 794.2196 846.9044 874.5091 887.0886 928.7613 945.2640 951.3568 951.9516 961.7063 962.6078 966.8128 984.1464 1004.8494 1015.3584 1019.0089 1020.9560 1036.3303 1055.2040 1055.2314 1057.4686 1057.7334 1062.3997 1070.9312 1076.1940 1078.0132 1083.4757 1083.9244 1107.5859 1132.0129 1138.2894 1189.6117 1200.9253 1224.3090 1229.9405 1235.2677 1283.9537 1293.9670 1313.9302 1318.7410 1338.3086 1367.3528 1368.4073 1375.8208 1382.6562 1402.4449 1403.4215 1403.7137 1408.2913 1410.5733 1431.4144 1456.6449 1458.8587 1459.4409 1466.4840 1486.4605 1488.4073 1490.4335 1493.5415 1498.8089 1502.9793 1508.0514 1508.7606 1509.0882 1510.5989 1511.8316 1531.1384 1542.5475 1551.3951 1564.2684 1568.0586 1597.3272 1643.0182 1659.6674 1665.7914 1793.7512 2327.0440 3009.1831 3030.3310 3038.4528 3061.5890 3063.9505 3067.3188 3067.7741 3070.6923 3073.1278 3109.6696 3113.2555 3122.2657 3125.7778 3138.4385 3138.7416 3144.5175 3146.6493 3172.1694 3174.3991 3174.5901 3175.6488 3176.2136 3187.4378 3199.8126 3211.1559 3249.1045 3549.2103 6.4138 1.4946 1.9125 1.0721 7.2535 4.2639 1.2136 7.2830 6.0287 4.0851 4.0158 4.3877 4.4304 5.7686 1.1130 6.5580 3.9272 6.0302 4.3924 5.2461 4.9069 3.8875 6.1091 5.0775 16.5843 8.7671 5.2409 2.1562 14.5462 6.9683 6.1973 7.1015 6.0494 6.2587 4.9906 6.2632 7.5839 7.8296 4.3022 3.8205 3.1376 6.6261 7.6291 6.2708 20.8882 8.7857 9.8148 3.1646 3.5011 2.0129 1.3538 2.3320 3.6549 3.2212 4.7957 4.8038 5.6521 5.2349 5.3921 2.8979 4.9588 3.0408 3.0003 3.2860 3.1347 6.0062 7.8732 7.9502 3.9185 7.4946 4.7415 2.3261 3.1965 1.8037 1.4956 2.3689 1.2491 3.1513 1.5218 1.3750 6.8032 6.8479 2.0333 7.1107 7.3394 1.3114 2.3627 1.3613 2.4515 3.8847 1.3491 1.4798 1.4817 1.4744 1.4822 2.1428 1.9596 1.7295 1.7366 1.7246 1.7303 1.8445 1.4912 1.9664 1.9095 1.1129 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0.4383 2.3965 0.0641 1.9116 0.5687 0.0122 0.7714 11.8144 17.0980 66.1148 51.3606 0.1740 0.8843 5.3100 190.7988 0.2493 13.3485 1.8665 1.7661 1.1057 18.0348 0.1139 3.3728 0.1577 0.5718 9.7244 0.5325 1.6395 21.5890 0.4986 110.9208 119.2267 0.9094 0.6094 7.7755 17.7714 0.9520 28.1460 4.7366 1.8591 0.4786 0.3866 6.0087 0.3140 1.2398 0.0764 1.5743 0.0918 0.0187 0.1003 4.6093 1.3313 2.3612 0.7940 187.5901 1.0683 0.6465 0.2888 7.6731 1.6492 2.7966 0.7852 21.0463 11.3486 28.5804 2.0311 0.5693 1.2435 27.1468 0.9160 2.5901 2.4118 5.7754 6.8955 2.5396 6.0422 1.2362 1.1466 0.2098 11.6720 0.2906 1.6280 22.1461 90.8778 46.1558 2.0838 0.7280 4.8344 181.7733 375.6381 263.9949 79.9248 0.0770 5.7634 1.7087 92.4737 7.7001 7.8909 9.3963 8.5708 72.5917 1.9472 13.0939 4.5000 4.2375 9.5320 10.5564 3.5441 0.2990 4.0671 398.3638 86.9246 212.8572 718.1076 33.0676 1.3957 38.0582 21.6072 12.8183 3.4100 3.9337 3.9649 3.3693 17.1517 1.8673 10.8810 10.9733 6.2171 4.3329 3.3097 2.7537 7.2538 3.1196 6.6970 5.1230 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