Gaussian 16 GINC-EXP-5-04 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 9-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FOpt # opt=(calcfc,maxstep=4) freq rb3lyp/genecp scrf=(smd,solvent=ethylethanoate) em=gd3 692.0453000000003 -2 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;63;35;2;4;7;8;9;10;11;12;13;14;62;64;65;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:65nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7814,4.3093,1.1459;2.9981,3.8378,-.9317;2.2581,3.2085,1.8045;.1886,5.1523,.5834;-.5339,.837,.5417;-2.2105,-.8019,-.3554;-.6889,-2.2426,-.2177;-1.5347,-.3089,-2.2741;-3.4963,.8478,-.4765;-2.6893,-1.1864,1.6387;-.0047,1.1712,-1.4656;.8089,-.7674,.6536;-1.9834,2.3196,.3876;-1.2224,.3568,2.4519;-3.1147,1.996,-.1012;-2.1233,-.5366,2.5664;.4467,-1.9167,.2382;-.5978,.536,-2.3951;-2.6099,-.8323,3.9743;-2.9008,-1.8824,4.0656;-1.8432,-.5854,4.7134;-3.4973,-.2189,4.1758;1.5069,-3.0013,.2663;1.0573,-3.9905,.1539;2.2113,-2.8356,-.5574;2.0798,-2.9499,1.1955;-.101,.8028,-3.8053;.8444,.2666,-3.956;-.8229,.4544,-4.5473;.0952,1.8705,-3.9423;-4.142,3.1065,-.2367;-4.9443,2.9457,.4932;-3.6886,4.0856,-.0646;-4.5945,3.0736,-1.2332;1.268,3.41,1.8115;3.5339,2.7421,-.8405;3.21,1.6184,-1.8107;4.6119,2.4948,.2059;3.4456,.1916,-1.2845;3.8302,1.8086,-2.7008;2.1615,1.7398,-2.0901;4.6581,1.0529,.729;5.5712,2.7425,-.2756;4.4682,3.2242,1.0111;4.7267,.0481,-.4321;3.4751,-.5017,-2.1336;2.5986,-.1165,-.6619;5.5156,.9328,1.402;3.7544,.8598,1.3223;5.5881,.3251,-1.0614;4.9108,-1.3993,.0009;5.2757,-2.359,-.9584;4.6844,-1.8367,1.3135;5.3985,-3.7081,-.6241;5.4607,-2.0409,-1.9825;4.8084,-3.1876,1.6548;4.3947,-1.1291,2.0831;5.1618,-4.13,.6881;5.6786,-4.4299,-1.3875;4.62,-3.5004,2.6789;5.2524,-5.1806,.9518;-3.414,-2.2601,-1.1764;-4.7191,-2.4258,-.8093;-5.2558,-1.6083,-.0125;-5.2711,-3.439,-1.3394; g16 Output=TS1_Conf1_3_LowestE_check_EtAc_withCO3_relaxed2_frag_redo.log nprocshared=16 mem=32GB # opt=(calcfc,maxstep=4) freq rb3lyp/genecp scrf=(smd,solvent=ethyleth 1/8=4,10=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 1/8=4,10=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 1/8=4,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory Add virtual bond connecting atoms H41 and O11 Dist= 4.39D+00. Add virtual bond connecting atoms H47 and O12 Dist= 4.37D+00. Add virtual bond connecting atoms H44 and H3 Dist= 4.44D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 1 1 2 3 3 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 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 62 63 63 4 35 36 35 44 6 11 12 13 14 7 8 9 10 62 17 18 15 16 18 41 17 47 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 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 63 64 65 1.1741 1.2201 1.2231 1.0105 2.3483 2.5103 2.1026 2.0952 2.0792 2.0866 2.1 2.093 2.0951 2.0865 2.0613 1.2663 1.2675 1.2668 1.2662 1.2724 2.325 1.2745 2.3146 1.2742 1.2739 1.5188 1.5187 1.517 1.5188 1.0935 1.0932 1.0974 1.0924 1.0964 1.0928 1.0973 1.0923 1.0942 1.0965 1.0927 1.0949 1.5194 1.5227 1.5389 1.1014 1.0919 1.5346 1.1015 1.0959 1.5454 1.0966 1.0954 1.537 1.0967 1.0981 1.1021 1.522 1.4052 1.402 1.3952 1.0882 1.3988 1.0849 1.3986 1.0873 1.3956 1.0873 1.0869 1.3658 1.2615 1.2697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 35 6 6 6 6 11 11 12 13 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 18 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 11 38 38 38 45 45 48 3 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 6 62 62 64 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 62 63 63 63 44 11 12 13 14 12 13 14 14 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 41 41 17 47 47 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 37 45 48 49 48 49 49 38 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 63 64 65 65 157.4061 86.0262 86.9749 88.4784 87.5103 90.6545 89.5056 89.2186 90.108 86.5899 87.6049 85.2101 86.1025 89.2978 88.6915 87.9278 87.6931 89.4295 93.4108 100.1184 96.6766 119.7873 118.8927 120.7764 120.2033 120.0458 121.9908 111.1082 119.4005 104.4687 106.7444 117.7932 118.4906 127.6838 115.6267 116.6836 127.6021 115.8506 116.5194 127.1758 116.7052 116.1031 127.4165 116.5857 115.983 110.4657 110.9773 108.693 110.3083 107.8381 108.4664 110.9698 109.0893 110.4011 108.8978 110.2289 107.1565 108.8728 111.0104 110.2638 108.6783 107.7655 110.1669 109.1679 111.1286 109.8012 109.2749 107.398 109.988 122.2746 121.4355 120.4552 118.0103 115.7673 105.5635 106.6118 110.5016 109.7283 108.3423 114.0853 106.2395 107.6995 109.5171 112.2664 106.6023 113.6774 108.9976 109.6786 110.2487 107.542 106.4403 143.012 110.9868 109.6023 108.9415 110.9247 109.2689 107.0133 111.5463 108.5985 108.0373 110.2131 107.5692 114.3436 107.8737 119.1261 122.9225 117.9084 121.3076 119.1384 119.5533 121.0239 120.2507 118.72 120.1078 119.757 120.1351 120.3717 119.495 120.1318 119.2776 120.342 120.3804 122.4635 119.8439 113.5821 126.5739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 4 11 12 5 7 8 12 4 11 12 5 7 8 12 1 5 5 6 6 6 47 1 5 5 6 6 6 47 35 14 13 62 9 10 39 35 14 13 62 9 10 39 2 6 6 7 5 5 1 2 6 6 7 5 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 186.824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5365 175.4533 174.5176 171.8 173.7074 179.9982 182.502 180.2157 179.5227 182.9031 177.3227 181.6425 179.9982 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 44 35 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 6 6 11 11 14 14 6 11 14 6 12 13 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 8 9 10 6 6 6 6 6 6 6 6 5 5 41 41 5 18 5 5 47 47 5 5 5 17 17 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 39 40 36 36 36 43 43 43 44 44 44 36 42 43 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 6 6 62 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 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 62 62 63 35 44 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 62 62 62 62 17 17 18 18 15 15 16 16 18 18 18 18 41 41 17 17 17 17 39 39 39 39 39 39 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 42 42 42 42 42 42 42 42 42 44 44 44 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 63 63 64 1 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 41 18 41 18 41 17 47 17 47 17 47 15 15 15 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 63 63 63 63 12 23 11 27 13 31 14 19 8 27 8 27 37 37 7 23 7 23 37 45 46 37 45 46 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 11 11 45 48 49 45 48 49 45 48 49 3 3 3 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 64 65 65 -19.1242 -78.2501 89.1475 -0.2912 -88.1752 178.0663 -1.7198 -91.1585 -179.0425 87.199 178.7575 89.3188 1.4348 -92.3237 -91.0682 179.4931 91.6091 -2.1494 -0.2482 -148.66 86.6737 -61.7381 -88.7572 122.831 2.7016 121.8401 -83.2841 35.8544 90.2496 -150.6119 -2.4258 83.6121 -89.9323 2.3644 -84.6414 90.8366 1.4325 89.0748 -84.7403 178.5293 0.9435 -85.6725 86.2424 -173.607 -0.9725 -88.7606 84.8226 -177.7687 2.7746 89.445 -82.1823 177.2047 136.4279 -134.2542 -46.6996 47.9889 0.3386 -178.1465 -1.5197 177.0186 -0.7648 -179.8376 -1.8119 176.1877 1.1651 -177.3807 152.7267 -25.8192 29.6423 -121.2773 -2.5119 175.9811 -120.4821 58.0108 2.9929 127.0714 -114.7819 130.3712 -105.5502 12.5964 2.5288 -178.4068 -0.907 -178.8951 69.5115 -169.8918 -47.9792 -109.6673 10.9295 132.842 33.5015 156.1742 -84.6266 -148.2696 -25.5969 93.6023 -16.449 103.5293 -138.9707 164.8952 -75.1265 42.3734 -102.2442 17.3496 139.7255 76.4644 -163.9419 -41.566 -155.0067 82.4354 -32.6514 28.5958 -93.9621 150.9511 148.8502 -90.3953 23.5173 -34.7155 86.039 -160.0484 -39.6812 -163.0924 80.7392 80.2243 -43.1869 -159.3552 -160.3685 76.2203 -39.948 -87.9683 38.1125 158.835 51.7618 174.6267 -68.5915 -67.1487 55.7162 172.498 174.6415 -62.4935 54.2883 52.0658 -74.344 165.7359 56.2102 -60.1832 -177.8198 178.9363 62.5429 -55.0937 -65.4068 178.1998 60.5632 -62.0773 54.6169 174.3926 175.8246 -67.4811 52.2946 58.0815 174.7758 -65.4485 71.0619 -106.4991 -166.2808 16.1582 -46.6758 135.7632 -177.1054 2.5932 0.5779 -179.7235 177.129 -2.0151 -0.46 -179.6041 -0.2245 179.7632 -179.9219 0.0657 -0.0099 -179.5593 179.147 -0.4024 -0.2593 179.7455 179.7531 -0.2421 0.3751 -179.6297 179.9216 -0.0832 5.2926 -174.6138 -179.8932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 112 out of a maximum of 390 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00051 0.00073 0.00098 0.00185 0.00221 0.00356 0.00452 0.00500 0.00511 0.00637 0.00787 0.00831 0.00844 0.00959 0.01093 0.01158 0.01194 0.01307 0.01503 0.01527 0.01704 0.01742 0.01770 0.01875 0.01960 0.02109 0.02313 0.02470 0.02508 0.02541 0.02681 0.02798 0.02844 0.02943 0.02970 0.02985 0.03110 0.03319 0.03470 0.03576 0.03609 0.03698 0.03976 0.04064 0.04185 0.04288 0.04346 0.04588 0.04856 0.04890 0.04954 0.05094 0.05132 0.05285 0.05358 0.05621 0.05645 0.05738 0.05786 0.05885 0.05940 0.06076 0.06157 0.06243 0.06324 0.06412 0.06865 0.07002 0.07335 0.07545 0.07648 0.07856 0.08186 0.08401 0.08599 0.08861 0.08901 0.09171 0.09698 0.09938 0.10269 0.10926 0.11077 0.11570 0.11868 0.12204 0.12392 0.12490 0.12569 0.12584 0.12646 0.12680 0.12742 0.13203 0.13581 0.13880 0.14060 0.14109 0.14227 0.14315 0.14426 0.14554 0.14764 0.15682 0.16382 0.16911 0.17368 0.18208 0.19185 0.19218 0.19362 0.19412 0.19686 0.20304 0.20657 0.20930 0.21077 0.21664 0.22421 0.22552 0.22941 0.23368 0.24087 0.25345 0.25719 0.26086 0.26577 0.28758 0.29095 0.29187 0.29506 0.29897 0.29943 0.30430 0.31432 0.32006 0.32404 0.32673 0.32838 0.33041 0.33174 0.33491 0.33871 0.33889 0.33957 0.34030 0.34205 0.34529 0.34764 0.34898 0.34983 0.35080 0.35113 0.35149 0.35183 0.35611 0.35802 0.35946 0.36015 0.36169 0.37488 0.38847 0.40950 0.41957 0.42926 0.43630 0.47123 0.47211 0.50184 0.51070 0.51999 0.52177 0.53276 0.54720 0.56647 0.58700 0.60244 0.61683 0.63639 0.65265 0.70949 0.75303 0.79213 0.90073 0.91356 1.08514 1.44174 3.96265 -2.43844833e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 2.23119 2.29646 2.32298 1.94856 4.50844 4.74174 3.95029 3.98800 3.93812 3.92872 3.95285 3.97671 3.94891 3.95957 3.88209 2.39118 2.39660 2.39110 2.39211 2.40555 5.11869 2.41055 4.89476 2.41011 2.41063 2.86607 2.86570 2.87035 2.86915 2.06507 2.06710 2.07139 2.06327 2.07118 2.06918 2.06654 2.06560 2.07403 2.07179 2.06585 2.06606 2.86558 2.86838 2.90430 2.08326 2.06597 2.90112 2.08380 2.06782 2.91757 2.07284 2.06986 2.91671 2.07255 2.07023 2.08035 2.86586 2.64791 2.65356 2.64269 2.05671 2.63688 2.05097 2.63932 2.05526 2.64344 2.05508 2.05458 2.57894 2.38090 2.39875 1.80125 1.52551 1.51334 1.52103 1.53395 1.56601 1.57416 1.56633 1.56789 1.51701 1.50583 1.50948 1.49692 1.56831 1.54848 1.52371 1.54876 1.53984 1.60165 1.73079 1.73810 2.09543 2.09041 2.09103 2.09926 2.07914 1.70342 2.49321 2.07916 1.46205 2.35663 2.07952 2.06939 2.22333 2.02972 2.02974 2.22406 2.03236 2.02636 2.21970 2.03130 2.03215 2.22365 2.03044 2.02871 1.93455 1.93181 1.88617 1.92577 1.89651 1.88760 1.93260 1.91006 1.91854 1.90594 1.91563 1.88027 1.93077 1.93229 1.89958 1.92447 1.88766 1.88781 1.89099 1.93445 1.92893 1.89266 1.88895 1.92654 2.17346 2.10434 2.11316 2.05950 1.99834 1.84139 1.88431 1.91038 1.94218 1.88140 2.00288 1.82880 1.90123 1.90438 1.95393 1.86358 1.95016 1.90599 1.90190 1.92365 1.90673 1.87370 2.06412 1.94346 1.90729 1.90875 1.92608 1.90360 1.87325 1.96337 1.89777 1.88462 1.95666 1.88349 1.95606 1.88250 2.11423 2.10240 2.06656 2.11138 2.08381 2.08800 2.10810 2.07709 2.09799 2.09628 2.09018 2.09672 2.09992 2.08673 2.09653 2.08413 2.09936 2.09970 2.16425 2.09078 1.97631 2.21610 3.30426 3.05946 3.03437 3.04072 3.02649 3.00274 2.80522 3.09242 3.13704 3.13816 3.23739 3.12447 3.15901 2.71012 -1.96554 -3.05560 1.55741 -0.01439 -1.56706 3.10978 -0.01119 -1.58299 -3.13566 1.54118 3.13383 1.56203 0.00937 -1.59698 -1.57963 3.13175 1.57908 -0.02726 0.01763 3.05774 1.53113 -1.71195 -1.50320 1.53692 0.01215 2.43676 -1.51356 0.91105 1.54629 -2.31228 0.00100 1.52629 -1.53305 0.01914 -1.49433 1.54024 0.01486 1.52072 -1.48314 3.06065 0.01693 -1.50012 1.52770 -3.02389 -0.02359 -1.53064 1.47125 -3.06652 0.04639 1.56489 -1.46060 3.08415 2.32494 -2.38848 -0.84502 0.78476 -0.01000 -3.14109 -0.00836 -3.11880 0.03370 -3.07674 -0.04821 3.06169 -0.00981 3.10065 -2.98434 0.12612 0.65846 -2.63020 -0.00420 3.12689 -1.96685 1.16424 0.05479 2.03112 -2.21228 2.31784 -1.98902 0.05077 -0.02169 3.08875 0.01333 -3.09667 1.47935 -2.72919 -0.58755 -1.63464 0.44001 2.58165 0.44768 2.59042 -1.62875 -2.72194 -0.57920 1.48481 -0.11410 1.98780 -2.23366 3.03684 -1.14445 0.91728 -2.64170 -0.50292 1.56983 0.52748 2.66627 -1.54417 -2.66498 1.51656 -0.49138 0.59467 -1.50697 2.76827 2.65938 -1.53563 0.45333 -0.60090 1.48728 -2.80695 -0.82104 -2.95377 1.28763 1.24188 -0.89086 -2.93264 -2.96364 1.18680 -0.85498 -1.24327 0.96359 3.05849 0.82890 2.96116 -1.27614 -1.21670 0.91556 2.96144 3.00752 -1.14340 0.90248 -0.17251 -2.40642 1.79363 1.05154 -0.98780 -3.05910 -3.10907 1.13477 -0.93652 -1.05432 -3.09366 1.11824 -1.05261 0.98745 3.05767 3.10921 -1.13391 0.93630 1.05546 3.09552 -1.11745 2.04229 -1.09867 -2.10106 1.04117 -0.03025 3.11198 3.14113 0.00120 -0.00108 -3.14102 -3.14077 0.00010 0.00144 -3.14087 0.00040 -3.14043 3.14033 -0.00050 -0.00112 3.14103 3.14120 0.00017 -0.00005 -3.14080 3.14078 0.00002 0.00041 3.14117 3.14143 -0.00100 0.02277 -3.11903 3.14136 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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1.48724 -2.80701 -0.82104 -2.95375 1.28767 1.24189 -0.89082 -2.93259 -2.96362 1.18686 -0.85491 -1.24332 0.96353 3.05846 0.82893 2.96119 -1.27611 -1.21669 0.91558 2.96146 3.00754 -1.14339 0.90250 -0.17240 -2.40629 1.79374 1.05151 -0.98783 -3.05912 -3.10912 1.13473 -0.93656 -1.05435 -3.09368 1.11821 -1.05259 0.98746 3.05766 3.10922 -1.13391 0.93629 1.05548 3.09553 -1.11745 2.04254 -1.09848 -2.10078 1.04139 -0.03000 3.11217 3.14104 0.00113 -0.00112 -3.14102 -3.14069 0.00015 0.00147 -3.14088 0.00042 -3.14042 3.14032 -0.00052 -0.00112 3.14103 3.14123 0.00020 -0.00005 -3.14080 3.14079 0.00003 0.00040 3.14115 3.14142 -0.00100 0.02256 -3.11924 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001169 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.217898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 1 1 2 3 3 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 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 62 63 63 4 35 36 35 44 6 11 12 13 14 7 8 9 10 62 17 18 15 16 18 41 17 47 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 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 63 64 65 1.1807 1.2152 1.2293 1.0311 2.3858 2.5092 2.0904 2.1104 2.084 2.079 2.0918 2.1044 2.0897 2.0953 2.0543 1.2654 1.2682 1.2653 1.2658 1.273 2.7087 1.2756 2.5902 1.2754 1.2756 1.5167 1.5165 1.5189 1.5183 1.0928 1.0939 1.0961 1.0918 1.096 1.095 1.0936 1.0931 1.0975 1.0963 1.0932 1.0933 1.5164 1.5179 1.5369 1.1024 1.0933 1.5352 1.1027 1.0942 1.5439 1.0969 1.0953 1.5435 1.0967 1.0955 1.1009 1.5165 1.4012 1.4042 1.3985 1.0884 1.3954 1.0853 1.3967 1.0876 1.3989 1.0875 1.0872 1.3647 1.2599 1.2694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 35 6 6 6 6 11 11 12 13 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 18 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 11 38 38 38 45 45 48 3 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 6 62 62 64 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 62 63 63 63 44 11 12 13 14 12 13 14 14 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 41 41 17 47 47 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 37 45 48 49 48 49 49 38 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 63 64 65 65 103.2043 87.4054 86.7081 87.1485 87.8889 89.7256 90.1929 89.7442 89.8333 86.9182 86.2777 86.4867 85.7669 89.8574 88.7215 87.3022 88.7374 88.2265 91.768 99.1667 99.5858 120.0591 119.7717 119.807 120.2789 119.1261 97.5986 142.8506 119.127 83.769 135.0248 119.1477 118.5673 127.3876 116.2945 116.2958 127.4295 116.4458 116.1019 127.1793 116.3847 116.4335 127.4059 116.3354 116.2367 110.8417 110.6848 108.0697 110.3387 108.6622 108.1516 110.7301 109.4383 109.9241 109.2021 109.7573 107.7313 110.6248 110.7119 108.8381 110.264 108.1552 108.1637 108.3459 110.836 110.5194 108.4417 108.2286 110.3826 124.5298 120.5695 121.0751 118.0007 114.4962 105.5037 107.9629 109.4567 111.2786 107.7962 114.7567 104.7825 108.9323 109.1129 111.9519 106.7752 111.7357 109.2054 108.9708 110.2172 109.2473 107.3553 118.2654 111.3523 109.2795 109.3634 110.3562 109.0681 107.3296 112.4928 108.7343 107.9807 112.1085 107.9163 112.0738 107.8595 121.1363 120.4588 118.4049 120.9729 119.3934 119.6336 120.7853 119.0086 120.2061 120.1082 119.7584 120.1334 120.3166 119.5611 120.1223 119.412 120.2842 120.3038 124.0024 119.7928 113.2342 126.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 4 11 12 5 7 8 12 4 11 12 5 7 8 1 5 5 6 6 6 47 1 5 5 6 6 6 35 14 13 62 9 10 39 35 14 13 62 9 10 2 6 6 7 5 5 1 2 6 6 7 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 189.3203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2943 173.8566 174.2204 173.4049 172.0446 160.7274 177.1826 179.7392 179.8032 185.4888 179.0188 180.998 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 44 35 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 6 6 11 11 14 14 6 11 14 6 12 13 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 8 9 10 6 6 6 6 6 6 6 6 5 5 41 41 5 18 5 5 47 47 5 5 5 17 17 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 39 40 36 36 36 43 43 43 44 44 44 36 42 43 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 6 6 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 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 62 62 35 44 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 62 62 62 62 17 17 18 18 15 15 16 16 18 18 18 18 41 41 17 17 17 17 39 39 39 39 39 39 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 42 42 42 42 42 42 42 42 42 44 44 44 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 63 63 1 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 41 18 41 18 41 17 47 17 47 17 47 15 15 15 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 63 63 63 63 12 23 11 27 13 31 14 19 8 27 8 27 37 37 7 23 7 23 37 45 46 37 45 46 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 11 11 45 48 49 45 48 49 45 48 49 3 3 3 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 64 65 -112.6172 -175.0728 89.2329 -0.8247 -89.786 178.1773 -0.6413 -90.6988 -179.6601 88.3032 179.5555 89.4979 0.5367 -91.5 -90.5063 179.4361 90.4748 -1.5619 1.01 175.1955 87.7272 -98.0873 -86.1268 88.0588 0.696 139.6163 -86.7209 52.1994 88.5961 -132.4836 0.0573 87.4498 -87.8373 1.0964 -85.619 88.249 0.8511 87.1311 -84.9776 175.3623 0.9703 -85.9507 87.531 -173.256 -1.3517 -87.6992 84.2963 -175.6984 2.6577 89.6615 -83.6865 176.7086 133.2092 -136.85 -48.4159 44.9634 -0.5728 -179.9712 -0.4791 -178.6938 1.9308 -176.2845 -2.7622 175.422 -0.5621 177.6542 -170.9903 7.226 37.7272 -150.6995 -0.2405 179.1576 -112.6922 66.706 3.1393 116.3744 -126.7543 132.8022 -113.9627 2.9087 -1.243 176.9723 0.7635 -177.426 84.7603 -156.3711 -33.664 -93.6581 25.2106 147.9177 25.6501 148.4201 -93.3207 -155.9556 -33.1855 85.0736 -6.5375 113.8928 -127.9792 173.9978 -65.5719 52.5561 -151.3585 -28.815 89.9444 30.2224 152.766 -88.4747 -152.6924 86.8927 -28.154 34.0719 -86.343 158.6103 152.3714 -87.9851 25.9739 -34.4288 85.2147 -160.8262 -47.0419 -169.2388 73.7757 71.1546 -51.0423 -168.0278 -169.8042 67.9989 -48.9866 -71.2339 55.2097 175.2388 47.4925 169.6622 -73.1173 -69.7121 52.4576 169.6781 172.3183 -65.5121 51.7084 -9.8842 -137.8777 102.7676 60.2486 -56.597 -175.2733 -178.1367 65.0177 -53.6586 -60.4079 -177.2534 64.0702 -60.3099 56.5769 175.1916 178.1448 -64.9684 53.6463 60.4733 177.3601 -64.0252 117.0145 -62.949 -120.3817 59.6548 -1.7334 178.3031 179.9738 0.0688 -0.062 -179.967 -179.9528 0.0057 0.0827 -179.9587 0.0228 -179.9336 179.9276 -0.0288 -0.0644 179.968 179.9775 0.0099 -0.0027 -179.9548 179.9536 0.0014 0.0233 179.9755 179.9908 -0.057 1.3045 -178.7072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.1288626 0.0660629 0.0561997 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 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. 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 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 192 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 1.83D-01 1.01D-01. AX will form 72 AO Fock derivatives at one time. 192 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 6.55D-02 1.04D-01. 192 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 2.54D-03 6.14D-03. 192 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 1.96D-05 5.04D-04. 192 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 6.32D-08 2.46D-05. 169 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 8.90D-11 1.06D-06. 62 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 9.68D-14 2.75D-08. 1 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 1.05D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1192 with 198 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 62 63 64 65 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 8 6 8 8 0.000504118 -0.000511974 -0.000417219 -0.001324982 -0.000677897 0.000335653 0.000794851 -0.001744258 -0.000907489 -0.000482811 0.000882982 -0.000695135 -0.000597337 -0.000408982 -0.000878115 0.000452080 0.000031987 0.000869760 -0.000981449 -0.000695290 0.000165117 0.000428081 0.000070289 -0.000491236 -0.000301632 0.000983296 0.000151117 0.000503387 -0.000303125 0.000084627 0.000330532 -0.000073247 0.001296269 0.000362410 0.000002135 -0.000383649 -0.000729133 -0.000912725 -0.000233874 -0.000145469 -0.000052198 0.001055714 -0.000290633 -0.000283593 -0.000501732 -0.000127175 -0.000030654 -0.000087471 0.000847023 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17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58 62 63 64 65 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 O C O O 0.581937 -0.455176 -0.353317 0.263514 0.453214 -0.490178 -0.492930 -0.479083 -0.479317 -0.514839 -0.521863 -0.523267 -0.523705 0.647293 0.648739 0.649747 0.653455 -0.018496 -0.024859 -0.019815 -0.018480 -0.191727 0.432809 -0.003107 -0.032167 0.034112 0.024178 -0.030622 0.154990 -0.057181 -0.045681 -0.006804 -0.007457 -0.004308 -0.573363 0.597253 -0.613788 -0.659707 -2.00000 -19.15064 -19.11534 -19.09787 -19.09776 -19.09588 -19.09429 -19.09301 -19.09229 -19.09060 -19.09008 -19.00836 -18.95803 -18.95315 -14.29465 -10.28078 -10.25887 -10.25608 -10.25163 -10.25111 -10.24877 -10.17088 -10.16399 -10.16089 -10.15964 -10.15918 -10.15850 -10.15799 -10.15488 -10.15156 -10.15033 -10.14757 -10.14580 -10.14053 -10.13921 -10.13342 -10.13256 -3.06315 -3.02730 -1.86592 -1.86537 -1.85287 -1.83674 -1.83620 -1.80871 -1.05566 -1.02151 -1.01688 -1.01406 -1.01358 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1.52759 1.53262 1.53773 1.54151 1.55937 1.57562 1.58284 1.58569 1.60254 1.60944 1.61534 1.63360 1.65360 1.66391 1.66929 1.69587 1.71269 1.71803 1.72137 1.72537 1.73374 1.74247 1.74750 1.75988 1.77044 1.77830 1.79193 1.79755 1.80429 1.81154 1.81469 1.82169 1.82475 1.83310 1.83508 1.83589 1.84090 1.84409 1.84940 1.85842 1.86725 1.86943 1.87681 1.87974 1.88923 1.90100 1.90443 1.91044 1.91726 1.92373 1.92826 1.93646 1.94313 1.95933 1.96629 1.96746 1.97353 1.97692 1.97957 1.98136 1.98425 1.98470 1.99140 1.99307 1.99542 2.00190 2.00545 2.00977 2.01338 2.01611 2.02050 2.02788 2.03153 2.03268 2.04745 2.05048 2.05528 2.06983 2.07788 2.08138 2.08278 2.09180 2.09411 2.10039 2.11256 2.12609 2.12906 2.13702 2.15310 2.15802 2.16538 2.16570 2.17171 2.17796 2.18129 2.18560 2.19473 2.20648 2.21304 2.22121 2.22553 2.22969 2.23496 2.23743 2.24795 2.24983 2.25333 2.25626 2.26032 2.26254 2.29095 2.29436 2.30436 2.31403 2.31863 2.32730 2.33218 2.34113 2.34558 2.35999 2.36055 2.37157 2.38284 2.41149 2.42420 2.43372 2.46318 2.47301 2.48201 2.48395 2.48683 2.48772 2.49768 2.50093 2.51223 2.51673 2.52037 2.52927 2.54781 2.57803 2.60885 2.63862 2.65367 2.66040 2.66721 2.70155 2.71642 2.72540 2.72709 2.73458 2.74625 2.74721 2.75499 2.78146 2.79150 2.80397 2.81195 2.84574 2.84927 2.85573 2.85738 2.86578 2.87364 2.88759 2.96348 2.98258 2.99190 3.00779 3.01326 3.01730 3.02050 3.02928 3.03264 3.03639 3.04403 3.04954 3.05695 3.07892 3.10124 3.10467 3.11984 3.14814 3.15370 3.15652 3.16210 3.19946 3.26621 3.30143 3.43739 7.43528 8.71711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 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 O C O O 0.569755 -0.452065 0.428203 -0.391552 0.214913 0.465451 -0.488734 -0.492474 -0.479887 -0.479530 -0.519334 -0.519626 -0.528028 -0.528497 0.655902 0.659669 0.656106 0.652429 -0.549651 0.173840 0.164588 0.190861 -0.560653 0.179883 0.184490 0.180057 -0.547923 0.170646 0.177034 0.184857 -0.550487 0.189731 0.167676 0.174794 -0.663377 0.475894 -0.362097 -0.374321 -0.302724 0.168282 0.205433 -0.298645 0.173883 0.194211 -0.176816 0.141022 0.215956 0.143982 0.210598 0.121978 0.166481 -0.219313 -0.223840 -0.152248 0.136068 -0.168475 0.194714 -0.155156 0.140101 0.146678 0.141029 -0.566719 0.598048 -0.609229 -0.653844 -2.00000 0.000 0.000 0.000 0.000 0.000 0.000 592.515 123.735 676.651 65.424 58.387 519.821 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 34.2655 11.3687 -3.1628 36.2405 -405.3124 -319.7509 -253.8319 -71.8773 11.9437 -5.4277 -79.0140 6.5475 72.4665 -71.8773 11.9437 -5.4277 670.9992 11.0744 -37.3548 216.5643 420.6258 -92.6382 -55.5941 -16.0154 -14.5439 -11.6832 -19715.3541 -7616.0435 -3461.0752 -1758.6724 340.9471 -690.6235 -134.2860 -38.7378 24.7611 -4769.5450 -3437.1364 -1776.2913 -48.2113 104.6669 38.7026 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2106.8478356 2.311E-9 1.076E-5 -74.0266363,23.234776,50.7918603,-41.4058579,0.3373364,-11.1896354 C01 [X(C22H27N1O13Rh2)] 14.0250674 2.4433323 -0.7885821 0.000018376 0.000031935 -0.000021012 0.000007568 0.000001358 -0.000011364 0.000006541 -0.000023212 0.000001562 0.000020289 -0.000006832 0.000018057 -0.000001708 -0.000010206 0.000003500 -0.000001792 0.000005051 0.000013404 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0.000001367 0.000005354 0.000012513 -0.000003702 0.000017450 -0.000017152 -0.000010565 -0.000007446 -0.000004491 0.000003898 -0.000015359 -0.000014556 0.000013172 -0.000000937 -0.000019242 -0.000010926 -0.000006456 -0.000008616 -0.000002372 -0.000008334 -0.000017064 -0.000010846 -0.000006904 -0.000005359 0.000003982 -0.000003363 -0.000010834 0.000008524 -0.000001163 -0.000017535 0.000017597 -0.000005048 -0.000003533 0.000001098 -0.000001746 -0.000012114 -0.000007662 -0.000011427 -0.000011075 -0.000012252 -0.000004166 -0.000012855 0.000008845 -0.000001455 -0.000014343 0.000008159 -0.000001292 -0.000007972 0.000000289 -0.000007283 -0.000018688 -0.000001951 -0.000006445 -0.000018810 -0.000002499 -0.000009605 -0.000017650 -0.000003152 -0.000005174 -0.000008855 -0.000003897 -0.000008928 -0.000015701 -0.000001972 -0.000010599 -0.000022564 -0.000004153 -0.000005285 -0.000006170 -0.000001781 -0.000002617 -0.000003573 -0.000005267 -0.000008408 -0.000011416 -0.000004818 -0.000011322 -0.000020887 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Gaussian 16 GINC-EXP-5-04 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 692.0453000000003 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NMR incorrect structure lowlevel theory Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 1 1 2 3 3 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 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 62 63 63 4 35 36 35 44 6 11 12 13 14 7 8 9 10 62 17 18 15 16 18 41 17 47 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 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 63 64 65 1.1807 1.2152 1.2293 1.0311 2.3858 2.5092 2.0904 2.1104 2.084 2.079 2.0918 2.1044 2.0897 2.0953 2.0543 1.2654 1.2682 1.2653 1.2658 1.273 2.7087 1.2756 2.5902 1.2754 1.2756 1.5167 1.5165 1.5189 1.5183 1.0928 1.0939 1.0961 1.0918 1.096 1.095 1.0936 1.0931 1.0975 1.0963 1.0932 1.0933 1.5164 1.5179 1.5369 1.1024 1.0933 1.5352 1.1027 1.0942 1.5439 1.0969 1.0953 1.5435 1.0967 1.0955 1.1009 1.5165 1.4012 1.4042 1.3985 1.0884 1.3954 1.0853 1.3967 1.0876 1.3989 1.0875 1.0872 1.3647 1.2599 1.2694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 35 6 6 6 6 11 11 12 13 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 18 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 11 38 38 38 45 45 48 3 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 6 62 62 64 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 62 63 63 63 44 11 12 13 14 12 13 14 14 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 41 41 17 47 47 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 37 45 48 49 48 49 49 38 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 63 64 65 65 103.2043 87.4054 86.7081 87.1485 87.8889 89.7256 90.1929 89.7442 89.8333 86.9182 86.2777 86.4867 85.7669 89.8574 88.7215 87.3022 88.7374 88.2265 91.768 99.1667 99.5858 120.0591 119.7717 119.807 120.2789 119.1261 97.5986 142.8506 119.127 83.769 135.0248 119.1477 118.5673 127.3876 116.2945 116.2958 127.4295 116.4458 116.1019 127.1793 116.3847 116.4335 127.4059 116.3354 116.2367 110.8417 110.6848 108.0697 110.3387 108.6622 108.1516 110.7301 109.4383 109.9241 109.2021 109.7573 107.7313 110.6248 110.7119 108.8381 110.264 108.1552 108.1637 108.3459 110.836 110.5194 108.4417 108.2286 110.3826 124.5298 120.5695 121.0751 118.0007 114.4962 105.5037 107.9629 109.4567 111.2786 107.7962 114.7567 104.7825 108.9323 109.1129 111.9519 106.7752 111.7357 109.2054 108.9708 110.2172 109.2473 107.3553 118.2654 111.3523 109.2795 109.3634 110.3562 109.0681 107.3296 112.4928 108.7343 107.9807 112.1085 107.9163 112.0738 107.8595 121.1363 120.4588 118.4049 120.9729 119.3934 119.6336 120.7853 119.0086 120.2061 120.1082 119.7584 120.1334 120.3166 119.5611 120.1223 119.412 120.2842 120.3038 124.0024 119.7928 113.2342 126.973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 4 11 12 5 7 8 12 4 11 12 5 7 8 12 1 5 5 6 6 6 47 1 5 5 6 6 6 47 35 14 13 62 9 10 39 35 14 13 62 9 10 39 2 6 6 7 5 5 1 2 6 6 7 5 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 189.3203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2943 173.8566 174.2204 173.4049 172.0446 160.7274 177.1826 179.7392 179.8032 185.4888 179.0188 180.998 155.2782 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 44 35 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 12 12 13 13 6 6 11 11 14 14 6 11 14 6 12 13 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 8 9 10 6 6 6 6 6 6 6 6 5 5 41 41 5 18 5 5 47 47 5 5 5 17 17 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 39 40 36 36 36 43 43 43 44 44 44 36 42 43 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 6 6 62 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 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 62 62 63 35 44 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 62 62 62 62 17 17 18 18 15 15 16 16 18 18 18 18 41 41 17 17 17 17 39 39 39 39 39 39 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 41 41 41 42 42 42 42 42 42 42 42 42 44 44 44 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 63 63 64 1 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 41 18 41 18 41 17 47 17 47 17 47 15 15 15 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 63 63 63 63 12 23 11 27 13 31 14 19 8 27 8 27 37 37 7 23 7 23 37 45 46 37 45 46 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 11 11 45 48 49 45 48 49 45 48 49 3 3 3 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 64 65 65 -112.6172 -175.0728 89.2329 -0.8247 -89.786 178.1773 -0.6413 -90.6988 -179.6601 88.3032 179.5555 89.4979 0.5367 -91.5 -90.5063 179.4361 90.4748 -1.5619 1.01 175.1955 87.7272 -98.0873 -86.1268 88.0588 0.696 139.6163 -86.7209 52.1994 88.5961 -132.4836 0.0573 87.4498 -87.8373 1.0964 -85.619 88.249 0.8511 87.1311 -84.9776 175.3623 0.9703 -85.9507 87.531 -173.256 -1.3517 -87.6992 84.2963 -175.6984 2.6577 89.6615 -83.6865 176.7086 133.2092 -136.85 -48.4159 44.9634 -0.5728 -179.9712 -0.4791 -178.6938 1.9308 -176.2845 -2.7622 175.422 -0.5621 177.6542 -170.9903 7.226 37.7272 -150.6995 -0.2405 179.1576 -112.6922 66.706 3.1393 116.3744 -126.7543 132.8022 -113.9627 2.9087 -1.243 176.9723 0.7635 -177.426 84.7603 -156.3711 -33.664 -93.6581 25.2106 147.9177 25.6501 148.4201 -93.3207 -155.9556 -33.1855 85.0736 -6.5375 113.8928 -127.9792 173.9978 -65.5719 52.5561 -151.3585 -28.815 89.9444 30.2224 152.766 -88.4747 -152.6924 86.8927 -28.154 34.0719 -86.343 158.6103 152.3714 -87.9851 25.9739 -34.4288 85.2147 -160.8262 -47.0419 -169.2388 73.7757 71.1546 -51.0423 -168.0278 -169.8042 67.9989 -48.9866 -71.2339 55.2097 175.2388 47.4925 169.6622 -73.1173 -69.7121 52.4576 169.6781 172.3183 -65.5121 51.7084 -9.8842 -137.8777 102.7676 60.2486 -56.597 -175.2733 -178.1367 65.0177 -53.6586 -60.4079 -177.2534 64.0702 -60.3099 56.5769 175.1916 178.1448 -64.9684 53.6463 60.4733 177.3601 -64.0252 117.0145 -62.949 -120.3817 59.6548 -1.7334 178.3031 179.9738 0.0688 -0.062 -179.967 -179.9528 0.0057 0.0827 -179.9587 0.0228 -179.9336 179.9276 -0.0288 -0.0644 179.968 179.9775 0.0099 -0.0027 -179.9548 179.9536 0.0014 0.0233 179.9755 179.9908 -0.057 1.3045 -178.7072 179.9866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00056 0.00065 0.00095 0.00134 0.00169 0.00199 0.00281 0.00308 0.00327 0.00390 0.00469 0.00571 0.00622 0.00645 0.00789 0.01003 0.01103 0.01214 0.01218 0.01341 0.01439 0.01550 0.01677 0.01704 0.01748 0.01797 0.01909 0.02227 0.02356 0.02452 0.02514 0.02669 0.02690 0.02716 0.02793 0.02840 0.02913 0.03119 0.03191 0.03366 0.03593 0.03640 0.03758 0.03838 0.03989 0.04017 0.04159 0.04247 0.04279 0.04328 0.04460 0.04589 0.04737 0.04789 0.04942 0.05050 0.05179 0.05328 0.05652 0.05667 0.05694 0.05719 0.05801 0.05819 0.05957 0.05973 0.06011 0.06027 0.06057 0.06408 0.06534 0.06803 0.07270 0.07376 0.07802 0.07955 0.08082 0.08129 0.08475 0.08549 0.08849 0.09248 0.09335 0.09877 0.10438 0.10842 0.11028 0.11428 0.11770 0.11902 0.12340 0.12531 0.12582 0.12609 0.12638 0.12720 0.13135 0.13630 0.13967 0.14048 0.14079 0.14086 0.14209 0.14324 0.14464 0.14727 0.15112 0.15254 0.16017 0.17489 0.17808 0.18982 0.19234 0.19276 0.19436 0.19489 0.20251 0.20573 0.21157 0.21458 0.21992 0.22134 0.22600 0.22684 0.23116 0.23981 0.24126 0.25229 0.25892 0.27124 0.27898 0.28310 0.29146 0.29476 0.29678 0.29931 0.30457 0.30608 0.31604 0.32162 0.32435 0.32998 0.33208 0.33335 0.33459 0.33734 0.33955 0.34030 0.34110 0.34233 0.34452 0.34644 0.34720 0.34773 0.34906 0.35073 0.35133 0.35156 0.35277 0.35638 0.35900 0.35908 0.36092 0.36267 0.37382 0.39564 0.41663 0.42351 0.43041 0.46880 0.46999 0.47591 0.50900 0.51433 0.51728 0.52677 0.54948 0.56460 0.57750 0.60683 0.61028 0.61779 0.74147 0.79717 0.87826 0.91682 1.05239 1.97363 Angle between quadratic step and forces= 72.95 degrees. 1 2 0.00120079 0.00000085 0.00000047 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 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 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-2.96368 1.18683 -0.85493 -1.24401 0.96274 3.05773 0.82859 2.96088 -1.27643 -1.21702 0.91527 2.96114 3.00725 -1.14364 0.90223 -0.17221 -2.40617 1.79389 1.05165 -0.98771 -3.05905 -3.10898 1.13484 -0.93650 -1.05417 -3.09354 1.11831 -1.05248 0.98759 3.05777 3.10930 -1.13381 0.93637 1.05558 3.09565 -1.11736 2.04276 -1.09839 -2.10058 1.04146 -0.02981 3.11223 3.14093 0.00103 -0.00110 -3.14101 -3.14055 0.00023 0.00147 -3.14093 0.00040 -3.14043 3.14030 -0.00052 -0.00115 3.14097 3.14126 0.00020 -0.00004 -3.14078 3.14078 0.00004 0.00041 3.14115 3.14148 -0.00097 0.02214 -3.11963 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.005595 0.001201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440079e-07 0.1288626 0.0660629 0.0561997 1 -2106.84783558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 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. 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 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 195 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 9.13D+02 1.69D+01. AX will form 72 AO Fock derivatives at one time. 195 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 3.83D+02 2.98D+00. 195 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.20D+01 3.87D-01. 195 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 1.09D-01 3.74D-02. 195 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 4.42D-04 1.69D-03. 175 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 8.02D-07 6.62D-05. 64 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 1.04D-09 2.71D-06. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 1.14D-12 8.75D-08. 1 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 1.30D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 1218 with 198 vectors. Isotropic polarizability for W= 0.000000 479.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.98425 1.98470 1.99140 1.99307 1.99542 2.00190 2.00545 2.00977 2.01338 2.01611 2.02050 2.02788 2.03153 2.03268 2.04745 2.05048 2.05528 2.06983 2.07788 2.08138 2.08278 2.09180 2.09411 2.10039 2.11256 2.12609 2.12906 2.13702 2.15310 2.15802 2.16538 2.16570 2.17171 2.17796 2.18129 2.18560 2.19473 2.20648 2.21304 2.22121 2.22553 2.22969 2.23496 2.23743 2.24795 2.24983 2.25333 2.25626 2.26032 2.26254 2.29095 2.29436 2.30436 2.31403 2.31863 2.32730 2.33218 2.34113 2.34558 2.35999 2.36055 2.37157 2.38284 2.41149 2.42420 2.43372 2.46318 2.47301 2.48201 2.48395 2.48683 2.48772 2.49768 2.50093 2.51223 2.51673 2.52037 2.52927 2.54781 2.57803 2.60885 2.63862 2.65367 2.66040 2.66721 2.70155 2.71642 2.72540 2.72709 2.73458 2.74625 2.74721 2.75499 2.78146 2.79150 2.80397 2.81195 2.84574 2.84927 2.85573 2.85738 2.86578 2.87364 2.88759 2.96348 2.98258 2.99190 3.00779 3.01326 3.01730 3.02050 3.02928 3.03264 3.03639 3.04403 3.04954 3.05695 3.07892 3.10124 3.10467 3.11984 3.14814 3.15370 3.15652 3.16210 3.19946 3.26621 3.30143 3.43739 7.43528 8.71711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 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 O C O O 0.569755 -0.452065 0.428203 -0.391552 0.214913 0.465451 -0.488734 -0.492474 -0.479887 -0.479531 -0.519335 -0.519626 -0.528027 -0.528496 0.655902 0.659669 0.656106 0.652430 -0.549651 0.173840 0.164588 0.190861 -0.560653 0.179883 0.184490 0.180057 -0.547923 0.170646 0.177034 0.184857 -0.550487 0.189731 0.167676 0.174794 -0.663377 0.475894 -0.362097 -0.374322 -0.302724 0.168282 0.205433 -0.298645 0.173883 0.194211 -0.176816 0.141022 0.215956 0.143982 0.210598 0.121978 0.166481 -0.219313 -0.223840 -0.152248 0.136068 -0.168475 0.194714 -0.155156 0.140101 0.146678 0.141029 -0.566719 0.598048 -0.609229 -0.653844 -2.00000 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 62 63 64 65 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 O C O O 0.569755 -0.452065 -0.391552 0.214913 0.465451 -0.488734 -0.492474 -0.479887 -0.479531 -0.519335 -0.519626 -0.528027 -0.528496 0.655902 0.659669 0.656106 0.652430 -0.020362 -0.016223 -0.015385 -0.018285 -0.235174 0.475894 0.011617 -0.006228 0.054255 0.055935 -0.054838 0.166481 -0.083245 -0.029126 -0.012147 -0.021797 -0.014127 -0.566719 0.598048 -0.609229 -0.653844 -2.00000 603.326 71.312 482.390 -18.431 -24.537 353.174 791.398 197.173 649.875 -31.926 -33.906 408.523 -0.0005 0.0004 0.0006 5.9517 13.9211 20.2871 24.7711 35.7131 40.4960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9502 35.2771 37.7092 46.3575 48.4029 50.2524 53.5419 58.6658 60.2785 71.2471 72.6847 79.9410 80.5831 82.3219 84.8189 91.6842 99.9397 107.5653 109.6017 120.8549 121.3680 124.6677 131.1856 138.1533 140.4946 145.1550 160.0411 161.2428 166.5239 178.0048 184.0569 195.8271 205.2571 212.7924 215.5850 217.6072 233.8822 237.4035 245.3926 249.6981 258.4773 274.4294 283.3672 285.9639 289.5258 293.8363 298.3805 303.7683 316.3868 329.4821 344.9511 351.2630 355.9856 421.1922 431.4871 444.7482 494.0173 502.8497 558.9957 564.1683 568.1475 578.2513 583.7494 587.8873 597.0533 610.1906 612.1473 622.1624 623.2953 629.0631 634.1136 679.2092 685.6690 695.1936 696.5969 708.9050 714.1756 720.7280 721.1680 747.4079 751.5828 765.8238 778.7963 825.4381 839.3216 872.6057 896.9391 916.5909 926.5470 930.7474 947.1557 949.7466 958.1090 960.3112 979.2547 983.8519 984.2744 996.5941 1015.3349 1015.9930 1048.2296 1053.2536 1053.9935 1057.1982 1059.2546 1063.3742 1069.1632 1070.5033 1073.8664 1078.1300 1087.6648 1105.4563 1135.6698 1142.4671 1190.5388 1202.8563 1223.9782 1232.4150 1257.6889 1296.4598 1301.6136 1326.0452 1333.2072 1334.7957 1336.3050 1371.8678 1376.2367 1377.2511 1385.9911 1392.0189 1393.2902 1394.8162 1400.0132 1400.9162 1429.4605 1443.0540 1445.3291 1445.4243 1452.7927 1462.9832 1469.4577 1484.5758 1486.7131 1490.2629 1492.8032 1500.3653 1502.4823 1502.7622 1502.8897 1504.4846 1519.1698 1537.0772 1548.7549 1588.3017 1591.0594 1614.5636 1639.3035 1659.9093 1663.3658 1678.2228 1768.9220 2320.6742 3004.5404 3007.6465 3011.9368 3054.6008 3056.6309 3057.3953 3060.9205 3065.0184 3065.5089 3106.3258 3112.6582 3115.4003 3126.4677 3126.9939 3128.6629 3135.2036 3135.8653 3159.2594 3159.8121 3160.6341 3164.3154 3171.1537 3181.5328 3190.9712 3204.2195 3220.6495 3282.2225 6.0381 3.7134 8.4164 4.9772 5.0152 4.7750 6.3657 5.5512 4.9586 6.4398 2.8994 2.1550 1.3290 4.8936 6.1310 6.8170 4.2011 1.8476 4.0644 1.2893 7.2374 7.4502 4.4286 4.7456 8.2660 6.8500 2.8020 1.4020 4.0035 7.3415 3.8701 7.0433 3.4640 6.8302 9.3451 6.4764 6.7460 7.2193 6.9581 6.8342 7.9471 5.9466 7.9093 8.6575 6.6885 3.8822 5.8251 5.8918 2.9311 8.6297 10.3111 10.4670 14.3663 3.0245 3.6269 2.0633 2.6136 3.8936 3.1899 4.4994 4.5780 5.1945 6.1364 5.0388 4.6708 2.9693 4.6164 3.0105 3.0534 3.1424 6.3970 14.8051 4.2089 7.7602 7.4018 14.6614 7.3237 6.7338 1.8711 2.7705 1.6115 1.1991 1.9056 12.6330 2.4449 1.2487 2.9186 1.2476 1.3328 1.4351 6.7000 6.7254 6.9330 7.0933 1.7234 2.2347 1.6600 15.0472 1.3268 5.6950 2.0213 1.4869 1.4683 1.4640 1.4617 2.1308 1.7272 1.7308 1.7078 1.7037 1.7386 1.8532 2.0171 1.4627 1.0961 2.3636 1.2637 1.9478 1.3703 1.5283 1.4501 2.2055 1.3765 9.3525 12.4734 1.5111 2.0442 1.4067 1.3362 1.5066 1.5733 1.5844 1.4322 1.3769 1.4468 3.6644 3.2621 3.2087 3.7682 1.1106 1.0909 1.1064 1.1640 1.1084 1.1012 1.0779 1.1287 1.2416 1.5912 1.1011 1.0847 1.1298 1.9940 6.1170 6.2403 7.1416 5.2921 10.7978 5.1844 9.6740 10.9546 10.3623 1.0829 1.0701 1.0713 1.0642 1.0397 1.0641 1.0370 1.0355 1.0362 1.0971 1.0963 1.0982 1.0961 1.1010 1.0923 1.1009 1.0994 1.1057 1.1050 1.1055 1.1034 1.0865 1.0877 1.0924 1.0970 1.0923 1.0905 0.0013 0.0027 0.0071 0.0063 0.0069 0.0071 0.0108 0.0113 0.0106 0.0193 0.0090 0.0081 0.0051 0.0195 0.0260 0.0338 0.0247 0.0126 0.0288 0.0111 0.0628 0.0682 0.0449 0.0534 0.0961 0.0850 0.0423 0.0215 0.0654 0.1371 0.0772 0.1591 0.0860 0.1822 0.2559 0.1807 0.2174 0.2397 0.2469 0.2511 0.3128 0.2639 0.3742 0.4171 0.3303 0.1975 0.3056 0.3203 0.1729 0.5520 0.7229 0.7609 1.0727 0.3161 0.3979 0.2405 0.3758 0.5801 0.5873 0.8438 0.8707 1.0234 1.2320 1.0260 0.9810 0.6514 1.0192 0.6866 0.6989 0.7326 1.5155 4.0241 1.1659 2.2097 2.1162 4.3411 2.2009 2.0609 0.5733 0.9118 0.5363 0.4143 0.6810 5.0714 1.0148 0.5602 1.3834 0.6175 0.6741 0.7325 3.5413 3.5743 3.7497 3.8541 0.9737 1.2744 0.9475 8.8053 0.8059 3.4636 1.3086 0.9719 0.9611 0.9640 0.9663 1.4196 1.1633 1.1686 1.1603 1.1667 1.2118 1.3343 1.5328 1.1249 0.9154 2.0149 1.1154 1.7430 1.2770 1.5135 1.4475 2.2850 1.4416 9.8177 13.1234 1.6756 2.2812 1.5721 1.5123 1.7200 1.7995 1.8161 1.6540 1.5921 1.7418 4.4960 4.0149 3.9498 4.6858 1.4005 1.3878 1.4368 1.5158 1.4504 1.4459 1.4296 1.5012 1.6520 2.1176 1.4685 1.4750 1.5727 2.8180 9.0918 9.3074 10.9687 8.3790 17.5289 8.4514 16.0529 20.1960 32.8801 5.7595 5.7033 5.7258 5.8501 5.7231 5.8608 5.7247 5.7312 5.7371 6.2373 6.2581 6.2803 6.3127 6.3431 6.2995 6.3759 6.3699 6.5021 6.5002 6.5069 6.5096 6.4375 6.4866 6.5538 6.6357 6.6755 6.9214 0.6945 0.9722 6.5274 5.1904 0.3408 1.8151 0.5255 1.6100 1.7591 4.3440 6.1273 4.2442 5.8164 6.5707 3.6214 1.6340 0.2096 0.9437 3.7512 0.5097 1.4913 0.9728 0.4816 2.0028 0.6752 0.3105 2.4134 6.8188 29.5961 3.9391 5.1016 1.8730 3.0436 13.9977 8.8718 0.6205 0.2706 0.4103 0.4050 0.5411 3.8023 8.4213 1.9178 2.9254 2.8233 5.6100 17.8187 0.9793 0.5504 20.7577 95.9074 73.2078 138.5598 0.0049 11.6890 7.7562 1.8576 24.4636 5.1455 0.3980 0.3000 26.1227 65.5816 7.9415 18.6742 5.0096 43.6588 4.8412 3.8571 9.9632 1.8971 23.5730 15.6335 102.5372 132.5342 35.1511 1.1738 2.2467 31.8270 25.6425 7.8731 112.3612 37.6603 23.4605 34.0922 0.0954 0.7924 653.1103 18.8031 9.6521 4.1008 2.6850 4.5875 1.3285 7.4958 29.1926 8.1008 65.8480 0.0761 0.4602 5.8025 7.0266 2.7500 2.7324 3.5312 8.1296 11.0024 9.3253 11.8707 13.7074 0.6375 1.6607 29.2670 0.0272 0.7828 60.5200 0.7030 1.8291 22.2547 20.5256 0.9994 25.9883 0.4406 55.8836 1106.3283 20.6874 0.4845 7.1787 26.2719 59.9759 145.0922 62.5580 20.8655 5.6521 2.4724 251.4944 553.5914 298.4280 64.0000 43.1020 20.1921 14.3873 61.3128 19.5862 91.6105 11.9778 27.3916 11.3050 11.4690 17.9173 5.9549 5.3676 36.3502 29.1585 33.7810 2.9898 0.6305 880.4608 31.1869 640.0521 353.8195 723.7080 46.0302 1.1325 92.3657 78.4311 14.4231 36.5672 17.0508 13.5364 11.4357 19.3707 5.0217 41.1020 16.4092 11.9594 15.3023 13.9639 12.2218 15.9659 17.6631 20.4901 21.6976 11.2364 5.1622 61.1140 36.7198 28.5942 1446.4254 0.07 -0.02 0.01 -0.02 -0.03 -0.08 0.01 -0.01 -0.06 0.10 -0.03 0.06 0.01 -0.02 -0.05 -0.01 -0.00 -0.01 -0.01 -0.02 -0.06 -0.07 0.02 -0.03 -0.01 0.01 0.04 0.06 -0.01 0.01 -0.07 0.01 -0.07 0.01 -0.04 -0.11 0.00 -0.00 0.01 0.09 -0.05 -0.03 -0.00 0.01 0.04 0.09 -0.03 -0.01 0.00 -0.04 -0.11 -0.09 0.03 -0.05 0.14 -0.04 0.01 0.13 -0.04 0.01 0.16 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