Gaussian 16 GINC-EXP-3-50 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 9-Jan-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FOpt # opt=calcfc freq rb3lyp/genecp em=gd3 scrf=(smd,solvent=EthylEthanoate) 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:-.2134,3.0052,-.9746;1.0198,3.2488,-.5638;1.467,1.2458,-.9959;-1.1133,3.8479,-1.0167;-1.4626,.4104,-.4558;-2.4305,-1.4415,.7998;-.6621,-2.4778,.6045;-3.0618,-2.2226,-1.0037;-4.1748,-.364,.9492;-1.724,-.511,2.5172;-2.1022,-.5287,-2.1787;.285,-.7354,-.4901;-3.2837,1.3258,-.268;-.8832,1.2421,1.3427;-4.2289,.7707,.3895;-1.1285,.6011,2.4248;.2966,-1.9165,.0015;-2.7666,-1.6146,-2.078;-.6204,1.2425,3.6948;-1.0983,.7926,4.5663;.4629,1.0862,3.7596;-.8,2.3201,3.6658;1.5864,-2.6916,-.1394;2.0864,-2.424,-1.073;2.2532,-2.4377,.6922;1.3821,-3.7633,-.1047;-3.26,-2.2077,-3.3775;-4.0865,-1.5942,-3.7531;-2.4617,-2.1802,-4.1238;-3.609,-3.2298,-3.2224;-5.5115,1.5599,.4834;-5.2989,2.5485,.9012;-5.9154,1.7089,-.5232;-6.2376,1.0322,1.1033;-.6329,1.8347,-1.5004;1.9621,2.1278,-.5718;3.1539,2.5063,-1.4418;2.3663,1.8316,.8663;4.1957,1.3756,-1.4196;3.5904,3.4364,-1.054;2.8176,2.7056,-2.4657;3.4024,.7008,.8932;2.783,2.7475,1.3071;1.4739,1.5629,1.4365;4.6359,1.0248,.0204;5.0707,1.6573,-2.0164;3.768,.4824,-1.8955;3.7199,.4991,1.923;2.9289,-.2163,.5219;5.1074,1.9239,.4442;5.6577,-.0973,.0539;6.9322,.1097,.5958;5.3492,-1.3733,-.443;7.8726,-.9221,.6431;7.1911,1.0916,.9863;6.2837,-2.4077,-.3984;4.3682,-1.561,-.8713;7.5512,-2.1859,.1463;8.8556,-.7369,1.0684;6.0228,-3.3877,-.7898;8.2803,-2.9909,.1818; g16 Output=R_71_EtSolvent.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/genecp em=gd3 scrf=(smd,solvent=EthylEthanoat 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=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 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=1,70=32205,71=1,72=118,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 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 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 1 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 2 4 35 36 36 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 1.3224 1.2336 1.3501 1.4645 1.0967 2.4378 2.0639 2.09 2.0469 2.0645 1.9514 2.059 2.0643 2.0557 2.0771 1.264 1.2692 1.2663 1.2648 1.2771 1.2794 1.2782 1.2814 1.5089 1.5109 1.5114 1.5112 1.091 1.0964 1.0929 1.0922 1.0958 1.0916 1.0957 1.0932 1.0911 1.0941 1.0948 1.0909 1.5234 1.5229 1.5376 1.0983 1.096 1.5339 1.0985 1.0926 1.546 1.0959 1.0987 1.5454 1.0964 1.0969 1.1001 1.518 1.4004 1.4036 1.3969 1.0879 1.3947 1.0867 1.3955 1.0869 1.3973 1.0871 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 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 2 2 2 3 3 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 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 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 36 36 36 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 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 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 5 3 37 38 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 61 124.4082 124.7834 110.6247 117.2148 87.7791 85.6377 86.5162 88.2106 89.7648 90.2501 90.9728 90.0307 92.0534 89.4056 95.7977 93.0382 89.5702 87.6443 88.631 87.1603 89.3904 90.6759 90.1329 89.6376 118.239 119.1525 118.2823 119.5778 118.8376 120.4912 120.7215 118.7102 125.7944 118.523 115.682 126.277 118.0458 115.6627 125.902 117.6458 116.4448 126.518 117.642 115.8327 110.4288 108.7497 109.9408 109.0788 110.8441 107.7281 110.1624 109.2549 109.9218 108.2631 110.695 108.4966 108.7418 109.8035 110.4758 107.6205 109.3859 110.7439 109.3415 109.1245 110.3758 107.4426 110.4511 110.0449 123.8106 109.1029 108.4425 108.3301 109.3996 109.1794 112.3309 109.8245 108.6442 109.7915 110.3908 110.8065 107.326 109.8274 108.5073 108.8993 110.5697 111.1783 107.786 111.9159 110.124 109.1301 109.7678 109.2603 106.4876 112.004 110.3446 108.5952 109.7532 109.1877 106.8047 110.2621 107.1846 112.3309 107.2059 111.7005 107.8893 120.7898 121.0808 118.126 121.1073 119.2666 119.6261 121.0383 119.6655 119.2962 120.1222 119.7474 120.1303 120.17 119.7567 120.0733 119.4361 120.3087 120.2552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 6 11 12 7 8 6 11 12 7 8 5 5 5 6 6 5 5 5 6 6 35 14 13 9 10 35 14 13 9 10 11 6 6 5 5 11 6 6 5 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9898 172.1539 178.2012 174.8046 182.3068 180.1008 179.6806 179.597 179.8943 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 4 35 2 4 1 1 1 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 12 13 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 3 3 3 38 38 38 2 2 2 3 3 3 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 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 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 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 36 36 5 5 3 37 38 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 1 1 1 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 39 40 41 42 43 44 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 61 179.6647 -5.7263 93.966 -90.7848 3.4193 122.4998 -115.3313 87.5702 -1.8374 -92.0268 178.2683 -2.3633 -91.7708 178.0398 88.3348 177.9562 88.5486 -1.6408 -91.3457 -92.5306 178.0619 87.8724 -1.8325 2.5325 88.176 -83.9713 -179.7742 4.078 -83.7126 92.2812 -174.6776 2.2684 90.0282 -85.9751 -178.9686 2.22 -83.4146 88.7529 -175.4726 166.1226 -104.0779 75.7725 -13.9381 1.5871 89.2358 -85.5678 1.8128 -87.7821 90.4372 1.633 -86.0075 88.801 2.1375 91.6736 -86.5098 1.2838 -179.7428 -0.3212 -179.294 -0.3338 179.3638 -1.0352 -179.5811 -1.9268 177.0623 -4.2546 176.7611 -1.709 178.5858 -1.214 177.3622 124.9034 -117.8414 3.2086 -55.3687 61.8864 -177.0636 -16.9103 102.7454 -139.5298 164.3902 -75.9541 41.7707 147.808 -93.3836 25.5656 -33.1207 85.6876 -155.3631 106.187 -136.3013 -13.869 -72.8959 44.6158 167.0481 177.364 56.5324 -60.5613 -63.7425 175.4259 58.3322 57.6695 -63.1622 179.7442 -177.5214 -56.554 60.5161 63.7764 -175.2562 -58.1861 -57.7615 63.2059 -179.724 -55.6783 -178.0681 65.3787 64.0939 -58.2959 -174.8491 -177.1469 60.4633 -56.0899 55.8731 178.4625 -64.7887 -63.8439 58.7455 175.4943 176.4672 -60.9434 55.8054 54.3135 -62.0599 179.6049 176.9063 60.5329 -57.8023 -66.6681 176.9586 58.6233 -54.4544 61.9056 179.8964 -177.3793 -61.0193 56.9716 65.863 -177.777 -59.7862 119.5189 -61.1541 -115.9806 63.3465 1.6002 -179.0727 179.3023 -0.651 -0.0442 -179.9975 -179.2913 0.8034 0.0532 -179.8521 -0.0113 179.9864 179.9418 -0.0605 -0.0068 -179.963 179.8989 -0.0573 0.0585 -179.9881 -179.9391 0.0143 -0.0496 179.997 179.9064 -0.047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 44 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00018 0.00039 0.00052 0.00089 0.00199 0.00303 0.00466 0.00541 0.00601 0.00702 0.00736 0.00842 0.00895 0.01128 0.01214 0.01269 0.01376 0.01635 0.01642 0.01734 0.01771 0.01861 0.01984 0.02197 0.02388 0.02481 0.02660 0.02793 0.02887 0.03373 0.03436 0.03600 0.03689 0.03884 0.03900 0.03933 0.03945 0.04082 0.04137 0.04419 0.04495 0.04618 0.04863 0.05023 0.05069 0.05335 0.05348 0.05562 0.05603 0.05622 0.05679 0.05774 0.05834 0.05894 0.05990 0.06041 0.06227 0.06306 0.06378 0.06541 0.06547 0.06716 0.06922 0.07368 0.07596 0.07808 0.07875 0.08174 0.08429 0.08660 0.08949 0.09579 0.09941 0.10039 0.10323 0.11047 0.11105 0.11314 0.11482 0.11720 0.11790 0.12167 0.12229 0.12464 0.12509 0.12712 0.12784 0.12831 0.12850 0.12967 0.13085 0.13231 0.14069 0.14120 0.14249 0.14372 0.14392 0.14430 0.14462 0.14568 0.16131 0.17200 0.17956 0.19146 0.19216 0.19444 0.19911 0.20033 0.20950 0.20990 0.21038 0.21131 0.21416 0.21565 0.21801 0.22272 0.22646 0.23714 0.24320 0.24958 0.25460 0.26343 0.27869 0.28209 0.28407 0.29822 0.30194 0.30350 0.30502 0.31007 0.31335 0.31474 0.32828 0.33016 0.33110 0.33312 0.33420 0.33841 0.33892 0.34149 0.34217 0.34269 0.34335 0.34410 0.34555 0.35007 0.35016 0.35040 0.35232 0.35467 0.35507 0.35527 0.35725 0.35733 0.36013 0.36060 0.36203 0.36289 0.36615 0.41703 0.41982 0.42490 0.47299 0.47388 0.49785 0.50244 0.50922 0.51324 0.52810 0.53530 0.57431 0.60950 0.62201 0.62775 0.83646 1.79112 -1.46204606e-06 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 A133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 2.49066 2.33803 2.55216 2.78186 2.06924 4.59953 3.90346 3.94166 3.87290 3.89663 3.68939 3.89000 3.91205 3.89334 3.93161 2.39412 2.40014 2.39426 2.39508 2.41612 2.41792 2.41873 2.42194 2.84391 2.84759 2.84732 2.84863 2.06436 2.07340 2.06390 2.06376 2.07209 2.06439 2.07282 2.06563 2.06335 2.07041 2.06854 2.06241 2.87699 2.87520 2.90443 2.07513 2.07174 2.90083 2.07561 2.06629 2.92126 2.07125 2.07604 2.92094 2.07172 2.07421 2.07726 2.86932 2.64864 2.65461 2.64147 2.05605 2.63751 2.05372 2.63895 2.05459 2.64231 2.05474 2.05402 2.15789 2.18394 1.93876 2.05706 1.53805 1.48625 1.51514 1.54041 1.56300 1.57393 1.59322 1.57566 1.58680 1.56175 1.69499 1.61153 1.57281 1.52442 1.54192 1.52136 1.56523 1.57325 1.57646 1.56566 2.05597 2.08776 2.07395 2.08743 2.07370 2.11957 2.10675 2.07731 2.18569 2.07231 2.02517 2.19670 2.05790 2.02820 2.18899 2.05946 2.03452 2.19979 2.05444 2.02870 1.92637 1.89110 1.93085 1.89135 1.93079 1.89215 1.92965 1.89622 1.92194 1.89501 1.92836 1.89176 1.89421 1.92431 1.92986 1.88481 1.90076 1.92882 1.90342 1.91193 1.93013 1.87932 1.91586 1.92237 2.16691 1.90121 1.89256 1.88501 1.91053 1.90856 1.96487 1.91477 1.89904 1.91543 1.92452 1.93145 1.87804 1.91616 1.89677 1.90609 1.92578 1.93593 1.88234 1.95046 1.91727 1.90586 1.91713 1.90831 1.86268 1.95266 1.91849 1.90005 1.91715 1.90919 1.86408 1.92462 1.87170 1.95617 1.87141 1.95334 1.88219 2.10721 2.11395 2.06202 2.11358 2.08163 2.08798 2.11177 2.08866 2.08275 2.09664 2.08986 2.09669 2.09809 2.08961 2.09549 2.08427 2.09983 2.09908 3.13127 3.07846 3.00139 3.11473 3.04579 3.21010 3.14399 3.14168 3.14295 3.14489 -3.09019 -0.03301 1.57798 -1.63891 -0.08412 1.99383 -2.15537 1.53430 -0.03084 -1.60865 3.10746 -0.03144 -1.59658 3.10880 1.54172 3.11006 1.54493 -0.03289 -1.59997 -1.60969 3.10836 1.53054 -0.03654 0.03898 1.52544 -1.47603 3.11207 0.04496 -1.49363 1.58485 -3.08673 0.04828 1.58610 -1.49259 -3.10330 0.05113 -1.43493 1.56652 -3.02194 2.87690 -1.84293 1.30015 -0.26662 0.03062 1.55503 -1.49075 0.03431 -1.53876 1.57593 0.03032 -1.49392 1.55181 0.03585 1.60854 -1.50628 -0.00379 3.11417 -0.01372 -3.13029 -0.00121 -3.13718 -0.00579 -3.11657 -0.02407 3.09282 -0.03559 3.12934 -0.03987 3.09623 -0.03901 3.07223 2.02334 -2.20704 -0.08503 -1.11314 0.93966 3.06167 -0.52535 1.54305 -2.66816 2.64407 -1.57071 0.50126 2.64782 -1.55747 0.51193 -0.51531 1.56258 -2.65120 1.72988 -2.49217 -0.35394 -1.38915 0.67199 2.81022 3.09146 0.98467 -1.06604 -1.11967 3.05672 1.00602 1.00691 -1.09988 3.13260 -3.09405 -0.98628 1.06301 1.12258 -3.05283 -1.00355 -1.00512 1.10265 -3.13125 -0.97518 -3.10767 1.13833 1.11612 -1.01638 -3.05356 -3.09125 1.05944 -0.97774 0.97186 3.10673 -1.14025 -1.11830 1.01658 3.05278 3.08006 -1.06825 0.96795 0.95594 -1.07618 -3.13862 3.08852 1.05640 -1.00604 -1.15615 3.09492 1.03248 -0.95458 1.07772 3.13837 -3.09023 -1.05792 1.00273 1.15222 -3.09866 -1.03801 2.06412 -1.08066 -2.04631 1.09211 0.00791 -3.13686 3.13769 -0.00382 -0.00082 3.14086 -3.13725 0.00401 0.00124 -3.14068 0.00002 3.14083 3.14152 -0.00085 -0.00086 3.14132 3.14106 0.00005 0.00038 3.14149 -3.14042 0.00068 0.00003 -3.14107 3.14104 -0.00007 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.49066 2.33803 2.55216 2.78186 2.06923 4.59954 3.90346 3.94166 3.87290 3.89663 3.68939 3.89000 3.91205 3.89335 3.93161 2.39412 2.40014 2.39426 2.39508 2.41612 2.41792 2.41873 2.42194 2.84391 2.84759 2.84733 2.84863 2.06436 2.07340 2.06390 2.06376 2.07209 2.06439 2.07282 2.06563 2.06335 2.07041 2.06854 2.06241 2.87699 2.87520 2.90443 2.07513 2.07174 2.90083 2.07561 2.06629 2.92126 2.07125 2.07604 2.92094 2.07172 2.07421 2.07726 2.86932 2.64864 2.65461 2.64147 2.05605 2.63751 2.05372 2.63895 2.05459 2.64231 2.05474 2.05402 2.15789 2.18393 1.93876 2.05705 1.53805 1.48626 1.51514 1.54041 1.56300 1.57393 1.59322 1.57565 1.58680 1.56176 1.69498 1.61152 1.57281 1.52442 1.54192 1.52136 1.56523 1.57325 1.57646 1.56567 2.05597 2.08777 2.07395 2.08743 2.07370 2.11956 2.10675 2.07731 2.18569 2.07231 2.02517 2.19670 2.05790 2.02820 2.18899 2.05946 2.03451 2.19979 2.05444 2.02870 1.92637 1.89109 1.93085 1.89135 1.93079 1.89215 1.92964 1.89622 1.92194 1.89500 1.92835 1.89176 1.89421 1.92432 1.92986 1.88481 1.90076 1.92882 1.90342 1.91192 1.93013 1.87932 1.91586 1.92237 2.16690 1.90121 1.89256 1.88501 1.91053 1.90856 1.96487 1.91477 1.89904 1.91543 1.92452 1.93145 1.87804 1.91616 1.89677 1.90609 1.92578 1.93593 1.88234 1.95046 1.91727 1.90586 1.91713 1.90831 1.86268 1.95266 1.91849 1.90005 1.91715 1.90918 1.86408 1.92462 1.87170 1.95617 1.87141 1.95334 1.88219 2.10721 2.11395 2.06202 2.11358 2.08163 2.08798 2.11177 2.08866 2.08275 2.09664 2.08986 2.09669 2.09809 2.08961 2.09549 2.08427 2.09983 2.09908 3.13127 3.07846 3.00140 3.11472 3.04579 3.21009 3.14399 3.14168 3.14294 3.14490 -3.09019 -0.03300 1.57798 -1.63891 -0.08419 1.99376 -2.15543 1.53431 -0.03082 -1.60863 3.10747 -0.03143 -1.59657 3.10881 1.54172 3.11007 1.54494 -0.03287 -1.59996 -1.60968 3.10837 1.53056 -0.03652 0.03896 1.52543 -1.47605 3.11205 0.04494 -1.49365 1.58483 -3.08675 0.04825 1.58608 -1.49261 -3.10332 0.05112 -1.43495 1.56651 -3.02196 2.87689 -1.84294 1.30013 -0.26664 0.03061 1.55502 -1.49076 0.03430 -1.53877 1.57592 0.03031 -1.49393 1.55180 0.03584 1.60852 -1.50630 -0.00379 3.11417 -0.01372 -3.13028 -0.00121 -3.13718 -0.00577 -3.11655 -0.02406 3.09283 -0.03557 3.12935 -0.03985 3.09626 -0.03901 3.07223 2.02336 -2.20703 -0.08502 -1.11312 0.93967 3.06169 -0.52533 1.54307 -2.66814 2.64410 -1.57069 0.50128 2.64774 -1.55755 0.51185 -0.51539 1.56250 -2.65128 1.72979 -2.49226 -0.35403 -1.38924 0.67190 2.81014 3.09146 0.98467 -1.06604 -1.11967 3.05673 1.00602 1.00691 -1.09988 3.13260 -3.09405 -0.98628 1.06301 1.12258 -3.05283 -1.00355 -1.00512 1.10265 -3.13125 -0.97518 -3.10768 1.13833 1.11612 -1.01638 -3.05356 -3.09125 1.05944 -0.97774 0.97185 3.10673 -1.14025 -1.11830 1.01658 3.05278 3.08006 -1.06825 0.96795 0.95594 -1.07619 -3.13863 3.08852 1.05639 -1.00605 -1.15615 3.09491 1.03247 -0.95458 1.07773 3.13838 -3.09023 -1.05792 1.00273 1.15222 -3.09865 -1.03800 2.06413 -1.08064 -2.04629 1.09212 0.00792 -3.13685 3.13769 -0.00382 -0.00082 3.14086 -3.13725 0.00401 0.00124 -3.14068 0.00002 3.14083 3.14152 -0.00085 -0.00086 3.14132 3.14106 0.00005 0.00038 3.14149 -3.14042 0.00068 0.00003 -3.14107 3.14104 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.000212 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.205855e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 1 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 2 4 35 36 36 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 1.318 1.2372 1.3505 1.4721 1.095 2.434 2.0656 2.0858 2.0494 2.062 1.9523 2.0585 2.0702 2.0603 2.0805 1.2669 1.2701 1.267 1.2674 1.2786 1.2795 1.2799 1.2816 1.5049 1.5069 1.5067 1.5074 1.0924 1.0972 1.0922 1.0921 1.0965 1.0924 1.0969 1.0931 1.0919 1.0956 1.0946 1.0914 1.5224 1.5215 1.537 1.0981 1.0963 1.5351 1.0984 1.0934 1.5459 1.0961 1.0986 1.5457 1.0963 1.0976 1.0992 1.5184 1.4016 1.4048 1.3978 1.088 1.3957 1.0868 1.3965 1.0872 1.3983 1.0873 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 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 2 2 2 3 3 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 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 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 36 36 36 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 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 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 5 3 37 38 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 61 123.638 125.1304 111.0826 117.8607 88.1236 85.1561 86.8111 88.2589 89.5532 90.1795 91.2847 90.2785 90.9167 89.4819 97.1156 92.3337 90.1153 87.343 88.3454 87.1678 89.6813 90.1409 90.3247 89.7057 117.7985 119.6201 118.8285 119.6009 118.8145 121.4422 120.7076 119.0209 125.2309 118.7344 116.0339 125.8616 117.9092 116.2076 125.4198 117.9981 116.5692 126.0388 117.7109 116.236 110.373 108.3518 110.6298 108.3666 110.6261 108.4122 110.5606 108.6454 110.1192 108.5759 110.4866 108.3898 108.5304 110.2551 110.5729 107.9914 108.9057 110.513 109.0582 109.5454 110.5882 107.6774 109.7707 110.1437 124.155 108.931 108.4358 108.003 109.4655 109.3525 112.5787 109.7081 108.807 109.7463 110.267 110.6642 107.6037 109.7881 108.6766 109.2107 110.3392 110.9206 107.8503 111.753 109.8516 109.1979 109.8434 109.3379 106.7234 111.8791 109.9216 108.8649 109.8443 109.3885 106.8038 110.2725 107.2408 112.0803 107.2239 111.9183 107.8414 120.7344 121.1203 118.1451 121.0991 119.2684 119.6325 120.9957 119.6714 119.3329 120.1286 119.74 120.1314 120.2114 119.7257 120.0628 119.42 120.3116 120.2684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A124 A125 A126 A127 A128 A129 A130 A131 A132 6 11 12 7 8 6 11 12 7 5 5 5 6 6 5 5 5 6 35 14 13 9 10 35 14 13 9 11 6 6 5 5 11 6 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3825 171.9673 178.4608 174.5108 183.925 180.1376 180.0051 180.0776 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 4 35 2 4 1 1 1 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 12 13 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 3 3 3 38 38 38 2 2 2 3 3 3 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 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 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 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 36 36 5 5 3 37 38 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 1 1 1 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 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89.5295 -151.9027 99.1148 -142.7907 -20.2792 -79.5924 38.5021 161.0136 177.1274 56.4172 -61.0797 -64.1525 175.1373 57.6405 57.6918 -63.0184 179.4848 -177.2759 -56.5094 60.9058 64.3191 -174.9144 -57.4992 -57.5892 63.1773 -179.4075 -55.8734 -178.0566 65.2215 63.9489 -58.2343 -174.9561 -177.1155 60.7013 -56.0205 55.6833 178.0026 -65.3316 -64.0737 58.2456 174.9115 176.4745 -61.2062 55.4596 54.7714 -61.6607 -179.8298 176.9593 60.5272 -57.642 -66.2423 177.3256 59.1565 -54.6936 61.749 179.8156 -177.0571 -60.6145 57.4522 66.0173 -177.5401 -59.4734 118.2651 -61.9171 -117.2448 62.5731 0.4532 -179.729 179.7763 -0.2187 -0.0469 179.9582 -179.7514 0.2298 0.071 -179.9478 0.0011 179.9561 179.996 -0.0489 -0.0495 179.9843 179.9693 0.003 0.0219 179.994 -179.933 0.0391 0.002 -179.9701 179.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - 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 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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 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0.1785193 0.0620828 0.0567002 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) 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= 5.73D-01 3.67D-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= 9.41D-01 2.32D-01. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 2.07D-02 1.73D-02. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.00D-04 2.00D-03. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 6.35D-07 6.92D-05. 156 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 9.79D-10 2.94D-06. 53 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.15D-12 9.85D-08. 2 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 1.32D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.38D-15 Solved reduced A of dimension 1111 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 0.004310500 -0.002523610 -0.000242889 -0.005612670 0.001813570 -0.000742208 -0.000255805 0.000276070 -0.000341976 -0.001406788 0.004586182 0.000572727 0.001519368 -0.001138077 0.001402718 0.000975687 -0.000523868 0.000060733 -0.002812468 -0.000320417 0.001368793 0.000317123 0.000652581 0.000347263 0.000737010 0.000044972 -0.000192604 -0.000821450 -0.001407177 -0.000489566 0.000583936 0.001250625 0.000570743 -0.002972328 0.000726502 0.000019080 0.001051628 -0.000678905 -0.000388606 -0.001315910 -0.000396529 -0.001668745 -0.004912796 0.002630066 0.000547116 0.002765049 0.003118290 0.003796206 0.006163263 -0.001731331 -0.001010673 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-0.000447072 0.000420490 -0.000075623 0.001453938 0.000267611 -0.000081633 0.000603503 -0.000057501 -0.000263473 0.000017826 0.000114753 -0.000363802 0.000418090 0.000185691 -0.000031352 -0.000088604 0.000092256 -0.000045941 -0.000417774 -0.000158915 -0.000725672 0.000478194 -0.000092311 0.000380852 0.000899139 0.000369308 -0.000952552 -0.000222078 -0.000614087 0.000585583 0.000079039 0.000258100 0.000010787 0.000070753 0.000040569 -0.000087627 -0.000575476 -0.000178050 -0.000177605 -0.000061287 -0.000009452 0.000557129 -0.000594611 0.000023740 0.000201783 0.000031612 0.000095111 -0.000081367 -0.000147301 -0.000054119 0.000172681 -0.000182120 0.000016681 0.006163263 0.001308011 11 -1842.76590183 PT117713.700S Thu Jan 9 14:49:33 2025 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 0.743398 -0.440676 -0.408533 0.610495 0.537051 -0.499132 -0.504220 -0.501538 -0.498156 -0.488871 -0.494725 -0.487762 -0.498573 0.677570 0.675045 0.679842 0.674196 0.061631 0.063949 0.060252 0.071536 -0.423310 0.286211 0.037771 0.037859 0.019286 0.010835 -0.031467 0.171874 -0.071074 -0.058287 -0.000377 -0.007679 -0.004420 -0.00000 -19.19948 -19.17809 -19.17675 -19.17321 -19.17091 -19.17070 -19.16814 -19.16699 -19.16526 -19.16081 -14.39676 -10.34339 -10.32838 -10.32650 -10.32504 -10.32130 -10.24151 -10.18579 -10.18523 -10.18238 -10.18217 -10.18216 -10.17996 -10.17973 -10.17917 -10.17791 -10.17710 -10.17690 -10.17482 -10.17388 -10.17362 -10.17295 -3.20148 -3.13344 -2.00447 -2.00133 -1.98996 -1.94013 -1.93594 -1.92131 -1.12046 -1.09774 -1.09325 -1.08980 -1.08596 -1.03659 -1.01054 -1.00519 -1.00382 -0.99924 -0.86443 -0.85495 -0.83160 -0.77221 -0.74758 -0.74409 -0.74395 -0.74310 -0.73987 -0.73803 -0.71799 -0.63872 -0.61583 -0.60133 -0.58433 -0.58012 -0.57079 -0.56788 -0.55811 -0.55444 -0.55244 -0.53112 -0.52200 -0.51323 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0.25339 0.25986 0.26120 0.26483 0.26595 0.27087 0.27646 0.28071 0.28601 0.29153 0.30154 0.31056 0.31609 0.31740 0.33950 0.34025 0.35032 0.35814 0.36247 0.36926 0.37436 0.39074 0.40648 0.41418 0.42198 0.42658 0.42840 0.44608 0.46964 0.47306 0.48075 0.50590 0.51312 0.52787 0.53095 0.53758 0.53803 0.54058 0.54891 0.54986 0.55426 0.55553 0.55668 0.56133 0.56542 0.56694 0.56935 0.57134 0.57607 0.57703 0.58063 0.58352 0.58796 0.59455 0.59508 0.60017 0.60706 0.61063 0.61448 0.61822 0.62147 0.62620 0.63335 0.63452 0.63859 0.64501 0.65066 0.65649 0.66367 0.66565 0.67120 0.67371 0.67914 0.69113 0.69212 0.70022 0.71971 0.73176 0.73797 0.74325 0.75101 0.75472 0.76408 0.77102 0.77680 0.79114 0.79621 0.79961 0.80790 0.81357 0.81604 0.82554 0.83307 0.83930 0.84685 0.84704 0.85668 0.85735 0.86157 0.86375 0.86710 0.87092 0.87400 0.88050 0.88469 0.89194 0.90392 0.90513 0.90808 0.91139 0.91608 0.91760 0.92335 0.92510 0.93214 0.93797 0.94183 0.94797 0.95235 0.95465 0.95863 0.96478 0.96706 0.97901 0.98263 0.99030 0.99454 1.00541 1.01080 1.01548 1.02091 1.03008 1.03552 1.04319 1.04715 1.05315 1.06220 1.07095 1.08191 1.09502 1.10149 1.11500 1.11869 1.12501 1.13086 1.13636 1.14099 1.14597 1.16073 1.16358 1.16890 1.17547 1.17919 1.19246 1.20691 1.21387 1.21765 1.22789 1.24249 1.25093 1.25786 1.27095 1.27726 1.28746 1.29844 1.31245 1.32949 1.33387 1.34357 1.34966 1.36507 1.37564 1.37766 1.38709 1.39513 1.40053 1.41346 1.41536 1.42581 1.43593 1.43819 1.44036 1.44896 1.46795 1.47048 1.47880 1.48313 1.49278 1.50054 1.50571 1.51258 1.51995 1.52907 1.53392 1.53865 1.55834 1.56802 1.60611 1.63208 1.64313 1.65306 1.65535 1.66743 1.67171 1.67536 1.68133 1.68698 1.71170 1.73413 1.73941 1.74128 1.74917 1.75398 1.75528 1.75984 1.76444 1.76789 1.77472 1.78752 1.79563 1.80133 1.80646 1.81740 1.81802 1.82662 1.83349 1.84182 1.84546 1.85153 1.85398 1.86090 1.86383 1.86617 1.88292 1.89093 1.89342 1.89470 1.90155 1.91004 1.92349 1.92769 1.93258 1.94247 1.94734 1.95129 1.95396 1.96536 1.97113 1.97200 1.98276 1.99007 1.99391 2.00230 2.01499 2.03120 2.03610 2.04575 2.04951 2.05282 2.07274 2.07384 2.08007 2.08566 2.09430 2.09894 2.10058 2.11581 2.13053 2.13406 2.13854 2.14126 2.14578 2.15466 2.15516 2.16529 2.16867 2.17527 2.18757 2.19041 2.20466 2.20667 2.21350 2.23053 2.23460 2.24039 2.24732 2.25481 2.26288 2.28389 2.28834 2.30280 2.30968 2.31080 2.31566 2.31946 2.36827 2.37784 2.41048 2.41361 2.41816 2.42226 2.42477 2.43661 2.43958 2.45324 2.45417 2.45740 2.46703 2.47798 2.48856 2.54566 2.57002 2.58800 2.61260 2.62332 2.63285 2.64497 2.64945 2.65092 2.65681 2.66167 2.66245 2.69917 2.71389 2.73254 2.75557 2.75658 2.76511 2.76713 2.76762 2.77029 2.77326 2.79338 2.82001 2.83850 2.84863 2.93085 2.93429 2.93944 2.94266 2.95666 2.95841 2.96205 2.97144 2.99114 3.02300 3.05159 3.07040 3.07173 3.07784 3.08531 3.09127 3.22348 3.41614 6.39368 10.90158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.738937 -0.439571 0.208711 -0.413303 0.612318 0.539272 -0.501550 -0.504388 -0.501514 -0.499635 -0.489603 -0.495555 -0.490596 -0.499732 0.678907 0.675046 0.680079 0.675335 -0.546378 0.199435 0.208704 0.201651 -0.554483 0.204345 0.215507 0.202519 -0.544719 0.211501 0.200195 0.194673 -0.545673 0.211867 0.210032 0.196487 -0.422272 0.080618 -0.277881 -0.289099 -0.283563 0.153344 0.163615 -0.292393 0.151992 0.172237 -0.168875 0.152295 0.151232 0.149365 0.153398 0.137832 0.170951 -0.214708 -0.209019 -0.148871 0.143977 -0.155768 0.151518 -0.152214 0.148408 0.147183 0.147874 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 564.715 97.459 788.578 -33.792 -110.835 479.776 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2563 -2.9931 1.8514 4.7947 -196.6885 -234.2431 -216.2242 -0.2368 4.5520 19.0965 19.0301 -18.5245 -0.5056 -0.2368 4.5520 19.0965 -300.5130 -137.0541 29.0495 -31.9392 26.0695 5.6337 -119.5399 -16.3774 12.3581 -33.7180 -15992.3268 -4570.9831 -2566.0814 -107.9157 273.6943 138.2196 70.1103 14.0793 81.3106 -3385.1335 -3393.1149 -1138.1055 110.9515 -64.2735 153.2938 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1842.7659018 9.679E-9 7.967E-6 14.0511231,-13.8645765,-0.1865466,-0.3847619,3.5839509,14.1499549 C01 [X(C21H27N1O10Rh2)] 1.2708708 -1.1799387 0.7423799 -0.000011344 0.000010650 0.000005045 0.000025736 -0.000006275 0.000006394 -0.000002804 -0.000001538 0.000001276 0.000008997 -0.000000323 0.000003806 0.000001221 0.000004695 -0.000008757 -0.000017014 -0.000006653 -0.000000959 0.000003280 0.000007867 -0.000011291 0.000003691 0.000014219 -0.000007308 0.000001111 0.000012510 -0.000017079 0.000000008 -0.000009619 0.000001078 -0.000005559 0.000010245 -0.000006716 0.000003784 0.000006702 -0.000002487 -0.000007115 0.000011519 -0.000004889 0.000005022 0.000000133 -0.000000117 0.000003460 -0.000007198 -0.000004859 -0.000019862 0.000004431 -0.000006617 -0.000014607 -0.000001709 -0.000005966 0.000012292 -0.000000131 -0.000001175 -0.000012485 0.000009542 0.000005679 -0.000002193 -0.000007950 -0.000004179 -0.000003186 -0.000004887 -0.000000486 0.000004595 -0.000005312 -0.000002328 -0.000002897 -0.000005297 -0.000006149 0.000000941 -0.000005516 0.000006384 0.000002508 0.000000057 -0.000009358 -0.000006797 0.000001356 -0.000000094 0.000009125 -0.000002296 -0.000014042 0.000003090 0.000014490 -0.000012172 -0.000000426 0.000018654 -0.000011996 -0.000001760 0.000015444 -0.000009094 -0.000011609 -0.000002329 -0.000002704 0.000005314 0.000016074 -0.000015805 0.000010547 0.000020425 -0.000015294 0.000004298 0.000011766 -0.000013877 -0.000000875 0.000002981 -0.000014651 0.000008323 0.000008752 0.000011114 0.000007120 -0.000005770 0.000005628 0.000000107 -0.000004313 0.000004233 0.000004481 -0.000002804 0.000007312 0.000004615 -0.000001022 0.000006848 0.000007773 0.000000208 0.000005879 -0.000002561 -0.000005552 0.000001561 0.000000480 -0.000003477 0.000006353 0.000000370 -0.000000239 0.000006194 0.000002363 -0.000007406 0.000008630 0.000005789 -0.000004891 0.000008572 0.000002059 -0.000002358 0.000003959 -0.000000794 -0.000007907 0.000005171 0.000002688 0.000005353 0.000007494 0.000001600 -0.000004459 0.000008185 -0.000000138 -0.000004787 0.000007271 -0.000002203 -0.000011677 0.000009624 0.000008654 -0.000004523 0.000007923 -0.000002875 -0.000010767 0.000011044 -0.000000062 -0.000010621 0.000011158 -0.000004964 -0.000007172 0.000005400 -0.000014766 -0.000002708 -0.000000436 -0.000004158 -0.000009126 0.000006485 -0.000002900 -0.000012493 0.000012183 -0.000004094 -0.000006313 0.000004620 -0.000005396 -0.000010655 0.000008385 632.0364000000002 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Gaussian 16 GINC-EXP-3-50 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:-.2,2.9884,-1.0032;1.0112,3.2029,-.5299;1.4339,1.171,-.8533;-1.0603,3.8711,-1.1105;-1.4957,.4135,-.4672;-2.4314,-1.4355,.8096;-.6769,-2.4873,.5801;-3.1139,-2.2045,-.9872;-4.1644,-.34,1.0125;-1.6631,-.5149,2.5098;-2.1852,-.5103,-2.1813;.2318,-.7522,-.5534;-3.3071,1.3427,-.2316;-.8617,1.2392,1.3127;-4.2366,.7974,.4589;-1.0619,.5957,2.4029;.2714,-1.9256,-.0447;-2.847,-1.5987,-2.0711;-.4918,1.2125,3.654;-1.0889,.9292,4.5238;.5269,.8299,3.7945;-.4421,2.2994,3.559;1.5698,-2.6771,-.184;2.0936,-2.3728,-1.0927;2.2042,-2.444,.6795;1.382,-3.7533,-.1932;-3.3779,-2.1884,-3.3528;-4.2887,-1.6462,-3.635;-2.6482,-2.0643,-4.1572;-3.6222,-3.2439,-3.2172;-5.5014,1.5983,.6133;-5.278,2.5163,1.168;-5.8737,1.8888,-.3742;-6.2589,1.0204,1.1456;-.6378,1.8185,-1.5167;1.9559,2.074,-.5198;3.092,2.3882,-1.4833;2.4393,1.8781,.9094;4.1338,1.259,-1.4422;3.552,3.3411,-1.1895;2.6942,2.5109,-2.4976;3.4809,.7515,.9559;2.8795,2.8199,1.264;1.5841,1.6458,1.5499;4.6593,1.0162,-.0088;4.9697,1.4993,-2.1092;3.6798,.3346,-1.8247;3.857,.6323,1.9788;2.9935,-.1939,.6849;5.1475,1.9443,.3208;5.6923,-.0955,.0397;7.0031,.1628,.4635;5.3633,-1.4092,-.3335;7.959,-.8558,.5155;7.2781,1.174,.7562;6.3136,-2.4301,-.283;4.3543,-1.637,-.6668;7.6174,-2.1574,.1423;8.9697,-.6305,.847;6.0364,-3.4397,-.5765;8.3583,-2.9517,.1816; 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 1 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 2 4 35 36 36 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 1.318 1.2372 1.3505 1.4721 1.095 2.434 2.0656 2.0858 2.0494 2.062 1.9523 2.0585 2.0702 2.0603 2.0805 1.2669 1.2701 1.267 1.2674 1.2786 1.2795 1.2799 1.2816 1.5049 1.5069 1.5067 1.5074 1.0924 1.0972 1.0922 1.0921 1.0965 1.0924 1.0969 1.0931 1.0919 1.0956 1.0946 1.0914 1.5224 1.5215 1.537 1.0981 1.0963 1.5351 1.0984 1.0934 1.5459 1.0961 1.0986 1.5457 1.0963 1.0976 1.0992 1.5184 1.4016 1.4048 1.3978 1.088 1.3957 1.0868 1.3965 1.0872 1.3983 1.0873 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 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 2 2 2 3 3 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 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 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 36 36 36 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 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 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 5 3 37 38 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 61 123.638 125.1304 111.0826 117.8607 88.1236 85.1561 86.8111 88.2589 89.5532 90.1795 91.2847 90.2785 90.9167 89.4819 97.1156 92.3337 90.1153 87.343 88.3454 87.1678 89.6813 90.1409 90.3247 89.7057 117.7985 119.6201 118.8285 119.6009 118.8145 121.4422 120.7076 119.0209 125.2309 118.7344 116.0339 125.8616 117.9092 116.2076 125.4198 117.9981 116.5692 126.0388 117.7109 116.236 110.373 108.3518 110.6298 108.3666 110.6261 108.4122 110.5606 108.6454 110.1192 108.5759 110.4866 108.3898 108.5304 110.2551 110.5729 107.9914 108.9057 110.513 109.0582 109.5454 110.5882 107.6774 109.7707 110.1437 124.155 108.931 108.4358 108.003 109.4655 109.3525 112.5787 109.7081 108.807 109.7463 110.267 110.6642 107.6037 109.7881 108.6766 109.2107 110.3392 110.9206 107.8503 111.753 109.8516 109.1979 109.8434 109.3379 106.7234 111.8791 109.9216 108.8649 109.8443 109.3885 106.8038 110.2725 107.2408 112.0803 107.2239 111.9183 107.8414 120.7344 121.1203 118.1451 121.0991 119.2684 119.6325 120.9957 119.6714 119.3329 120.1286 119.74 120.1314 120.2114 119.7257 120.0628 119.42 120.3116 120.2684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 6 11 12 7 8 6 11 12 7 8 5 5 5 6 6 5 5 5 6 6 35 14 13 9 10 35 14 13 9 10 11 6 6 5 5 11 6 6 5 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.4084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3825 171.9673 178.4608 174.5108 183.925 180.1376 180.0051 180.0776 180.1891 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 4 35 2 4 1 1 1 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 12 13 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 3 3 3 38 38 38 2 2 2 3 3 3 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 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 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 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 36 36 5 5 3 37 38 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 1 1 1 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 39 40 41 42 43 44 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 -177.0548 -1.8913 90.4119 -93.9025 -4.8195 114.2379 -123.4935 87.9089 -1.7667 -92.1687 178.0442 -1.8015 -91.4772 178.1208 88.3338 178.1933 88.5177 -1.8843 -91.6713 -92.2287 178.0957 87.6937 -2.0934 2.2333 87.4014 -84.5702 178.3083 2.576 -85.5787 90.805 -176.8565 2.7662 90.8769 -85.5188 -177.806 2.9298 -82.2156 89.7551 -173.1444 164.8344 -105.5921 74.493 -15.276 1.7545 89.0968 -85.4135 1.9658 -88.1645 90.2943 1.7373 -85.5951 88.9124 2.0543 92.1628 -86.3037 -0.217 178.4288 -0.7864 -179.3523 -0.0692 -179.747 -0.3317 -178.5664 -1.3791 177.2055 -2.0389 179.298 -2.2844 177.4011 -2.2353 176.026 115.929 -126.4543 -4.8721 -63.7781 53.8386 175.4209 -30.1002 88.4103 -152.8743 151.4943 -89.9952 28.7202 151.7088 -89.2367 29.3312 -29.525 89.5295 -151.9027 99.1148 -142.7907 -20.2792 -79.5924 38.5021 161.0136 177.1274 56.4172 -61.0797 -64.1525 175.1373 57.6405 57.6918 -63.0184 179.4848 -177.2759 -56.5094 60.9058 64.3191 -174.9144 -57.4992 -57.5892 63.1773 -179.4075 -55.8734 -178.0566 65.2215 63.9489 -58.2343 -174.9561 -177.1155 60.7013 -56.0205 55.6833 178.0026 -65.3316 -64.0737 58.2456 174.9115 176.4745 -61.2062 55.4596 54.7714 -61.6607 -179.8298 176.9593 60.5272 -57.642 -66.2423 177.3256 59.1565 -54.6936 61.749 179.8156 -177.0571 -60.6145 57.4522 66.0173 -177.5401 -59.4734 118.2651 -61.9171 -117.2448 62.5731 0.4532 -179.729 179.7763 -0.2187 -0.0469 179.9582 -179.7514 0.2298 0.071 -179.9478 0.0011 179.9561 179.996 -0.0489 -0.0495 179.9843 179.9693 0.003 0.0219 179.994 -179.933 0.0391 0.002 -179.9701 179.9681 -0.004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00033 0.00021 0.00025 0.00053 0.00076 0.00178 0.00249 0.00443 0.00549 0.00636 0.00648 0.00667 0.00750 0.00877 0.01159 0.01171 0.01237 0.01339 0.01613 0.01647 0.01728 0.01758 0.01788 0.02131 0.02226 0.02399 0.02478 0.02660 0.02790 0.02883 0.03313 0.03354 0.03494 0.03555 0.03835 0.03898 0.03932 0.03973 0.04023 0.04145 0.04371 0.04467 0.04530 0.04788 0.05020 0.05075 0.05257 0.05549 0.05561 0.05567 0.05572 0.05588 0.05808 0.05830 0.05836 0.05853 0.05868 0.05996 0.06036 0.06322 0.06447 0.06500 0.06639 0.06837 0.07282 0.07448 0.07581 0.07844 0.07974 0.08339 0.08512 0.08738 0.09253 0.09831 0.09928 0.10350 0.10960 0.11044 0.11193 0.11350 0.11610 0.11774 0.12001 0.12201 0.12311 0.12404 0.12494 0.12768 0.12823 0.12835 0.12860 0.13015 0.13115 0.14011 0.14123 0.14266 0.14279 0.14308 0.14367 0.14417 0.14435 0.15883 0.17622 0.18282 0.19041 0.19183 0.19390 0.19862 0.20551 0.20802 0.20971 0.21034 0.21061 0.21132 0.21319 0.21438 0.21701 0.22143 0.22682 0.23685 0.24834 0.25454 0.25808 0.27530 0.28070 0.28383 0.29458 0.30440 0.30621 0.30763 0.30877 0.31408 0.31570 0.32922 0.33067 0.33155 0.33328 0.33387 0.33860 0.33972 0.33982 0.34047 0.34142 0.34279 0.34310 0.34510 0.34793 0.34956 0.35051 0.35068 0.35369 0.35372 0.35378 0.35458 0.35631 0.35706 0.35972 0.35998 0.36159 0.36259 0.40545 0.41716 0.42131 0.46961 0.47032 0.47237 0.49653 0.49759 0.50393 0.50955 0.52184 0.56716 0.60476 0.60838 0.61781 0.78021 1.93171 Angle between quadratic step and forces= 77.92 degrees. 1 2 3 0.01136667 0.00009701 0.00000000 0.00004909 0.00000097 0.00000097 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 A133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 2.49066 2.33803 2.55216 2.78186 2.06924 4.59953 3.90346 3.94166 3.87290 3.89663 3.68939 3.89000 3.91205 3.89334 3.93161 2.39412 2.40014 2.39426 2.39508 2.41612 2.41792 2.41873 2.42194 2.84391 2.84759 2.84732 2.84863 2.06436 2.07340 2.06390 2.06376 2.07209 2.06439 2.07282 2.06563 2.06335 2.07041 2.06854 2.06241 2.87699 2.87520 2.90443 2.07513 2.07174 2.90083 2.07561 2.06629 2.92126 2.07125 2.07604 2.92094 2.07172 2.07421 2.07726 2.86932 2.64864 2.65461 2.64147 2.05605 2.63751 2.05372 2.63895 2.05459 2.64231 2.05474 2.05402 2.15789 2.18394 1.93876 2.05706 1.53805 1.48625 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0.00189 0.00161 0.00931 0.00832 0.00933 0.00834 0.00891 0.00792 -0.00094 -0.00093 0.00002 0.00003 0.00091 0.00140 -0.00005 0.00043 -0.00001 -0.00011 -0.00001 -0.00012 0.00007 0.00016 -0.00041 -0.00032 0.00003 -0.00010 0.00013 0.00000 -0.00006 0.00006 -0.00015 -0.00003 2.49053 2.33808 2.55230 2.78180 2.06887 4.59967 3.90306 3.94175 3.87261 3.89698 3.68944 3.89002 3.91210 3.89361 3.93167 2.39410 2.40013 2.39423 2.39510 2.41611 2.41792 2.41875 2.42184 2.84393 2.84761 2.84727 2.84863 2.06437 2.07339 2.06387 2.06383 2.07214 2.06427 2.07288 2.06553 2.06338 2.07043 2.06855 2.06239 2.87698 2.87512 2.90423 2.07512 2.07177 2.90113 2.07558 2.06656 2.92119 2.07125 2.07591 2.92124 2.07171 2.07444 2.07727 2.86935 2.64860 2.65462 2.64149 2.05604 2.63749 2.05373 2.63895 2.05459 2.64232 2.05474 2.05402 2.15787 2.18450 1.93827 2.05728 1.53829 1.48617 1.51542 1.54050 1.56319 1.57387 1.59438 1.57491 1.58620 1.56243 1.69538 1.60999 1.57296 1.52421 1.54167 1.52133 1.56635 1.57218 1.57629 1.56578 2.05588 2.08796 2.07416 2.08761 2.07362 2.11980 2.10667 2.07728 2.18570 2.07247 2.02500 2.19674 2.05771 2.02836 2.18905 2.05981 2.03408 2.19980 2.05433 2.02879 1.92624 1.89116 1.93098 1.89118 1.93080 1.89225 1.92952 1.89577 1.92254 1.89430 1.92837 1.89242 1.89395 1.92469 1.92974 1.88501 1.90035 1.92902 1.90334 1.91187 1.93023 1.87918 1.91589 1.92251 2.16494 1.90147 1.89315 1.88460 1.91064 1.90802 1.96487 1.91452 1.89918 1.91532 1.92477 1.93135 1.87813 1.91574 1.89727 1.90621 1.92572 1.93587 1.88228 1.95041 1.91749 1.90541 1.91706 1.90865 1.86269 1.95296 1.91844 1.90064 1.91695 1.90877 1.86384 1.92494 1.87183 1.95643 1.87136 1.95255 1.88235 2.10742 2.11371 2.06205 2.11354 2.08164 2.08801 2.11179 2.08852 2.08288 2.09666 2.08986 2.09667 2.09806 2.08963 2.09550 2.08428 2.09983 2.09907 3.13267 3.07879 3.00160 3.11463 3.04553 3.21078 3.14342 3.14159 3.14390 3.14486 -3.08868 -0.03073 1.57433 -1.64188 -0.10557 1.97300 -2.17609 1.53777 -0.02847 -1.60612 3.10985 -0.02815 -1.59439 3.11114 1.54393 3.11345 1.54720 -0.03045 -1.59766 -1.60564 3.11130 1.53365 -0.03357 0.03619 1.52257 -1.47910 3.10860 0.03824 -1.50058 1.57828 -3.09484 0.04512 1.58319 -1.49580 -3.10505 0.04723 -1.43878 1.56288 -3.02515 2.87192 -1.84771 1.29507 -0.27220 0.02937 1.55356 -1.49196 0.03147 -1.54170 1.57285 0.02766 -1.49637 1.54911 0.03268 1.60558 -1.50920 -0.00764 3.10970 -0.01222 -3.12824 -0.00023 -3.13612 -0.00475 -3.11558 -0.02267 3.09368 -0.02747 3.13807 -0.03782 3.09821 -0.03640 3.07488 2.02272 -2.20791 -0.08570 -1.11369 0.93886 3.06107 -0.52591 1.54224 -2.66874 2.64347 -1.57157 0.50064 2.63625 -1.57026 0.50002 -0.52744 1.54923 -2.66367 1.72129 -2.50045 -0.36179 -1.39726 0.66419 2.80285 3.09262 0.98559 -1.06524 -1.11778 3.05838 1.00755 1.00819 -1.09884 3.13352 -3.09518 -0.98742 1.06214 1.12167 -3.05377 -1.00420 -1.00579 1.10196 -3.13166 -0.97553 -3.10806 1.13807 1.11594 -1.01659 -3.05364 -3.09123 1.05943 -0.97763 0.97132 3.10611 -1.14084 -1.11915 1.01564 3.05187 3.07936 -1.06903 0.96720 0.95529 -1.07701 -3.13987 3.08807 1.05577 -1.00709 -1.15642 3.09447 1.03161 -0.95362 1.07897 3.13934 -3.08927 -1.05668 1.00369 1.15383 -3.09677 -1.03640 2.07343 -1.07233 -2.03698 1.10044 0.01682 -3.12894 3.13675 -0.00475 -0.00080 3.14089 -3.13634 0.00541 0.00119 -3.14025 0.00001 3.14072 3.14151 -0.00097 -0.00079 3.14148 3.14064 -0.00027 0.00041 3.14139 -3.14030 0.00069 -0.00002 -3.14101 3.14089 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.053053 0.011374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834755e-06 0.1785193 0.0620828 0.0567002 1 -1842.76590183 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) 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= 8.67D+02 1.53D+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= 4.48D+02 2.62D+00. 183 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 6.62D+00 3.48D-01. 183 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 3.88D-02 2.89D-02. 183 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 1.05D-04 9.79D-04. 156 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 1.84D-07 4.30D-05. 54 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 2.13D-10 1.39D-06. 5 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 2.17D-13 4.62D-08. 2 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 2.61D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1132 with 186 vectors. Isotropic polarizability for W= 0.000000 439.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28062.400S Thu Jan 9 15:19:00 2025 -19.19948 -19.17809 -19.17675 -19.17321 -19.17091 -19.17070 -19.16814 -19.16699 -19.16526 -19.16081 -14.39676 -10.34339 -10.32838 -10.32650 -10.32504 -10.32130 -10.24151 -10.18579 -10.18523 -10.18238 -10.18217 -10.18216 -10.17996 -10.17973 -10.17917 -10.17791 -10.17710 -10.17690 -10.17482 -10.17388 -10.17362 -10.17295 -3.20148 -3.13344 -2.00447 -2.00133 -1.98996 -1.94013 -1.93594 -1.92131 -1.12046 -1.09774 -1.09325 -1.08980 -1.08596 -1.03659 -1.01054 -1.00519 -1.00382 -0.99924 -0.86443 -0.85495 -0.83160 -0.77221 -0.74758 -0.74409 -0.74395 -0.74310 -0.73987 -0.73803 -0.71799 -0.63872 -0.61583 -0.60133 -0.58433 -0.58012 -0.57079 -0.56788 -0.55811 -0.55444 -0.55244 -0.53112 -0.52200 -0.51323 -0.50801 -0.49840 -0.49557 -0.48913 -0.48719 -0.48382 -0.48176 -0.47885 -0.47222 -0.46872 -0.46738 -0.46548 -0.45903 -0.45716 -0.45368 -0.43880 -0.43630 -0.42425 -0.41434 -0.40823 -0.40792 -0.40711 -0.40602 -0.40457 -0.40299 -0.40059 -0.38985 -0.38736 -0.38658 -0.38325 -0.37942 -0.37772 -0.36972 -0.36401 -0.36015 -0.35853 -0.35762 -0.34841 -0.34676 -0.34517 -0.33697 -0.33146 -0.32830 -0.32676 -0.32459 -0.32357 -0.32135 -0.31884 -0.31662 -0.31043 -0.30530 -0.30525 -0.30158 -0.29138 -0.29006 -0.28901 -0.27907 -0.25304 -0.24706 -0.24299 -0.23777 -0.23401 -0.23250 -0.15749 -0.09722 -0.08566 -0.04908 -0.00417 -0.00009 0.00103 0.00373 0.00499 0.01266 0.01632 0.03048 0.03254 0.04088 0.05555 0.05851 0.06133 0.07042 0.09124 0.09586 0.10966 0.11396 0.12991 0.13180 0.14403 0.14738 0.14940 0.15345 0.16010 0.16336 0.16671 0.16742 0.16880 0.17309 0.17538 0.17638 0.17890 0.17931 0.18161 0.18471 0.18802 0.19075 0.19764 0.19985 0.20694 0.20846 0.21003 0.21052 0.21747 0.22062 0.22503 0.23500 0.24161 0.25339 0.25986 0.26120 0.26483 0.26595 0.27087 0.27646 0.28071 0.28601 0.29153 0.30154 0.31056 0.31609 0.31740 0.33950 0.34025 0.35032 0.35814 0.36247 0.36926 0.37436 0.39074 0.40648 0.41418 0.42198 0.42658 0.42840 0.44608 0.46964 0.47306 0.48075 0.50590 0.51312 0.52787 0.53095 0.53758 0.53803 0.54058 0.54891 0.54986 0.55426 0.55553 0.55668 0.56133 0.56542 0.56694 0.56935 0.57134 0.57607 0.57703 0.58063 0.58352 0.58796 0.59455 0.59508 0.60017 0.60706 0.61063 0.61448 0.61822 0.62147 0.62620 0.63335 0.63452 0.63859 0.64501 0.65066 0.65649 0.66367 0.66565 0.67120 0.67371 0.67914 0.69113 0.69212 0.70022 0.71971 0.73176 0.73797 0.74325 0.75101 0.75472 0.76408 0.77102 0.77680 0.79114 0.79621 0.79961 0.80790 0.81357 0.81604 0.82554 0.83307 0.83930 0.84685 0.84704 0.85668 0.85735 0.86157 0.86375 0.86710 0.87092 0.87400 0.88050 0.88469 0.89194 0.90392 0.90513 0.90808 0.91139 0.91608 0.91760 0.92335 0.92510 0.93214 0.93797 0.94183 0.94797 0.95235 0.95465 0.95863 0.96478 0.96706 0.97901 0.98263 0.99030 0.99454 1.00541 1.01080 1.01548 1.02091 1.03008 1.03552 1.04319 1.04715 1.05315 1.06220 1.07095 1.08191 1.09502 1.10149 1.11500 1.11869 1.12501 1.13086 1.13636 1.14099 1.14597 1.16073 1.16358 1.16890 1.17547 1.17919 1.19246 1.20691 1.21387 1.21765 1.22789 1.24249 1.25093 1.25786 1.27095 1.27726 1.28746 1.29844 1.31245 1.32949 1.33387 1.34357 1.34966 1.36507 1.37564 1.37766 1.38709 1.39513 1.40053 1.41346 1.41536 1.42581 1.43593 1.43819 1.44036 1.44896 1.46795 1.47048 1.47880 1.48313 1.49278 1.50054 1.50571 1.51258 1.51995 1.52907 1.53392 1.53865 1.55834 1.56802 1.60611 1.63208 1.64313 1.65306 1.65535 1.66743 1.67171 1.67536 1.68133 1.68698 1.71170 1.73413 1.73941 1.74128 1.74917 1.75398 1.75528 1.75984 1.76444 1.76789 1.77472 1.78752 1.79563 1.80133 1.80646 1.81740 1.81802 1.82662 1.83349 1.84182 1.84546 1.85153 1.85398 1.86090 1.86383 1.86617 1.88292 1.89093 1.89342 1.89470 1.90155 1.91004 1.92349 1.92769 1.93258 1.94247 1.94734 1.95129 1.95396 1.96536 1.97113 1.97200 1.98276 1.99007 1.99391 2.00230 2.01499 2.03120 2.03610 2.04575 2.04951 2.05282 2.07274 2.07384 2.08007 2.08566 2.09430 2.09894 2.10058 2.11581 2.13053 2.13406 2.13854 2.14126 2.14578 2.15466 2.15516 2.16529 2.16867 2.17527 2.18757 2.19041 2.20466 2.20667 2.21350 2.23053 2.23460 2.24039 2.24732 2.25481 2.26288 2.28389 2.28834 2.30280 2.30968 2.31080 2.31566 2.31946 2.36827 2.37784 2.41048 2.41361 2.41816 2.42226 2.42477 2.43661 2.43958 2.45324 2.45417 2.45740 2.46703 2.47798 2.48856 2.54566 2.57002 2.58800 2.61260 2.62332 2.63285 2.64497 2.64945 2.65092 2.65681 2.66167 2.66245 2.69917 2.71389 2.73254 2.75557 2.75658 2.76511 2.76713 2.76762 2.77029 2.77326 2.79338 2.82001 2.83850 2.84863 2.93085 2.93429 2.93944 2.94266 2.95666 2.95841 2.96205 2.97144 2.99114 3.02300 3.05159 3.07040 3.07173 3.07784 3.08531 3.09127 3.22348 3.41614 6.39368 10.90158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.738937 -0.439571 0.208711 -0.413303 0.612318 0.539273 -0.501550 -0.504389 -0.501514 -0.499635 -0.489602 -0.495554 -0.490596 -0.499733 0.678908 0.675046 0.680078 0.675336 -0.546378 0.199435 0.208704 0.201651 -0.554483 0.204345 0.215507 0.202519 -0.544719 0.211501 0.200195 0.194673 -0.545673 0.211867 0.210032 0.196487 -0.422274 0.080618 -0.277881 -0.289099 -0.283563 0.153344 0.163615 -0.292393 0.151992 0.172237 -0.168875 0.152295 0.151232 0.149365 0.153398 0.137832 0.170951 -0.214708 -0.209019 -0.148871 0.143977 -0.155768 0.151518 -0.152214 0.148408 0.147183 0.147874 -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 0.738937 -0.439571 -0.413303 0.612318 0.539273 -0.501550 -0.504389 -0.501514 -0.499635 -0.489602 -0.495554 -0.490596 -0.499733 0.678908 0.675046 0.680078 0.675336 0.063412 0.067889 0.061651 0.072714 -0.422274 0.289329 0.039078 0.035131 0.019964 0.010370 -0.031043 0.170951 -0.070731 -0.057502 -0.000463 -0.008585 -0.004341 -0.00000 495.590 22.428 481.673 11.079 -8.316 341.681 567.532 102.316 793.423 -38.641 -120.799 477.692 -17.7045 -9.6184 -4.8834 -0.0007 -0.0004 -0.0000 8.9342 17.9849 26.5467 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 -16.4029 17.7500 26.2030 37.9166 42.1986 48.5774 52.2600 55.0305 63.3824 66.6876 67.9097 73.5657 80.5824 89.1424 91.5447 102.4539 123.0297 135.7546 142.6263 155.9572 159.0589 169.3371 179.6011 197.2573 206.0223 216.0671 222.3141 233.5328 235.3373 239.7971 242.8948 247.4209 257.9036 279.0409 283.5476 286.3434 291.2507 303.1772 314.4624 319.8271 324.3722 334.4286 360.9361 371.1050 375.4194 398.8481 420.0022 428.3536 473.0328 477.0888 488.1143 500.1992 549.5674 580.7221 582.7504 591.8809 598.6936 608.9110 621.5005 621.8986 623.1160 624.3273 634.2843 665.5490 695.9981 701.8476 712.5973 719.6086 725.3659 769.4193 777.2137 800.2433 813.2418 866.1415 868.1074 914.8689 921.2843 921.7543 938.9072 956.9799 957.7322 967.1555 970.4844 976.0272 990.4486 1001.3658 1015.7864 1020.2186 1029.5762 1048.1280 1055.4106 1056.6425 1057.3405 1058.2420 1061.4992 1073.1623 1074.6595 1075.4484 1076.2933 1081.7274 1105.4641 1110.3035 1154.9312 1173.9377 1191.6590 1218.1428 1229.5653 1254.3454 1274.8671 1294.1754 1321.1244 1342.5833 1349.8214 1366.4543 1372.9016 1376.5755 1390.5278 1392.2854 1398.8434 1400.5808 1402.2670 1402.8432 1409.0239 1422.7612 1438.8140 1445.7864 1450.0366 1452.7085 1460.5119 1471.1406 1473.2848 1473.9861 1477.6540 1488.6352 1496.6611 1498.0103 1499.0700 1499.4083 1504.5068 1511.4728 1513.7713 1527.9321 1544.2252 1554.1451 1558.4850 1593.2568 1639.0425 1644.7650 1659.1182 1661.4363 3025.9857 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