Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 58 58 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 414.25929999999966 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;8;1;2;3;4;5;6;7;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/rA:58nO0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6416,-1.4885,-1.0068;2.1993,-2.2705,-1.9858;1.3525,-.6015,2.3644;2.3041,3.7861,.3595;.7325,.9966,3.9247;2.8771,6.7897,3.0532;3.8299,5.9039,1.1892;1.1088,1.4151,1.1872;-1.8577,-2.4847,-3.0023;-1.4004,-2.1788,-1.5274;-3.8263,-3.5525,-2.1826;-4.0669,-2.0212,-2.2872;-2.6045,-2.4035,-.5596;-2.6337,-3.8101,-3.1106;-3.0347,-1.5239,-3.3117;-3.3465,-3.7153,-.7477;-.0229,-2.7875,-1.1363;-.7349,-2.3846,-3.982;-5.4897,-1.5993,-2.5753;1.0018,-2.4264,-2.2296;.452,-2.155,.1918;.0267,-4.3096,-.9672;.5575,-2.3366,-3.6451;.552,-.6434,.0905;1.0457,.0356,1.3623;1.5172,2.3867,2.1319;2.1103,3.5605,1.6919;1.3153,2.1471,3.4827;2.5108,4.5172,2.6249;1.7158,3.1037,4.4156;2.3135,4.2888,3.9867;3.1372,5.7618,2.2008;-1.2582,-1.0914,-1.5671;-4.6841,-4.183,-2.4299;-2.3723,-2.1823,.4838;-2.0645,-4.697,-2.828;-2.9877,-3.9764,-4.1373;-2.7634,-.4726,-3.1597;-3.3953,-1.6436,-4.3413;-4.2147,-3.7569,-.078;-2.7479,-4.6113,-.5819;-.9903,-2.3427,-5.0382;-6.1643,-1.9492,-1.7865;-5.5737,-.5073,-2.5985;-5.8399,-1.9964,-3.5331;1.4374,-2.5535,.4708;-.2157,-2.4324,1.0165;1.0389,-4.6358,-.6953;-.6372,-4.6535,-.1704;-.2137,-4.8406,-1.8902;1.3261,-2.2423,-4.4043;-.4312,-.1921,-.0756;1.2124,-.3265,-.7227;1.0477,1.7559,.2297;1.5708,2.9377,5.4798;2.6263,5.0085,4.7387;2.6661,4.6729,.2064;.6817,1.0182,4.8956; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 24 24 24 26 26 27 28 29 29 30 30 31 12 13 20 25 27 57 28 58 32 32 25 26 54 10 14 15 18 13 17 33 12 14 16 34 15 19 16 35 36 37 38 39 40 41 20 21 22 23 42 43 44 45 23 24 46 47 48 49 50 51 25 52 53 27 28 29 30 31 32 31 55 56 1.4506 1.4535 1.2319 1.2265 1.3652 0.9699 1.3633 0.9725 1.3604 1.2341 1.392 1.4153 1.0182 1.5742 1.5397 1.5505 1.4935 1.5611 1.556 1.0974 1.5536 1.5329 1.5217 1.093 1.537 1.5118 1.5188 1.0916 1.091 1.0987 1.0963 1.0975 1.0972 1.0903 1.5414 1.5458 1.5322 1.3365 1.0875 1.0954 1.0954 1.0944 1.4862 1.5183 1.0989 1.0967 1.0977 1.0927 1.0917 1.0845 1.5239 1.0945 1.0944 1.3868 1.3867 1.395 1.3949 1.3948 1.4565 1.3948 1.0868 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 27 28 25 25 26 10 10 10 14 14 15 9 9 9 13 13 17 12 12 12 14 14 16 1 1 1 11 11 15 1 1 1 10 10 16 9 9 9 11 11 36 9 9 9 12 12 38 11 11 11 13 13 40 10 10 10 20 20 21 9 9 23 12 12 12 43 43 44 2 2 17 17 17 17 24 24 46 17 17 17 48 48 49 18 18 20 21 21 21 25 25 52 3 3 8 8 8 27 4 4 26 5 5 26 27 27 31 28 28 31 29 29 30 6 6 7 1 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 13 57 58 26 54 54 14 15 18 15 18 18 13 17 33 17 33 33 14 16 34 16 34 34 11 15 19 15 19 19 10 16 35 16 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 20 21 22 21 22 22 23 42 42 43 44 45 44 45 45 17 23 23 24 46 47 46 47 47 48 49 50 49 50 50 20 51 51 25 52 53 52 53 53 8 24 24 27 28 28 26 29 29 26 30 30 31 32 32 31 55 55 30 56 56 7 29 29 104.4532 110.9775 109.1052 127.5518 116.5646 114.5334 112.3086 106.6817 112.5352 97.862 112.9796 113.4694 109.1979 114.6216 101.3191 118.0797 105.3704 106.3837 104.2018 102.5797 115.582 107.9139 112.1243 113.526 104.896 105.8178 109.9795 105.0601 115.7016 114.5049 105.6021 99.0333 108.5572 115.1128 113.5353 113.4162 101.8214 114.7453 111.0075 112.6864 109.9057 106.6809 100.1537 112.2551 111.6559 112.5858 111.6705 108.4221 100.2801 109.2737 113.8546 110.1053 115.0041 108.0883 108.5794 109.1375 116.4262 108.0182 106.8278 107.5596 124.3331 117.5942 118.0718 110.6849 110.7534 111.5088 106.6499 108.5034 108.5799 122.3775 118.1262 119.4009 111.7298 110.1937 110.8265 108.5994 110.0041 105.2663 110.6337 111.9303 112.5071 106.6236 105.5422 109.2471 121.8057 120.7942 117.3957 114.1528 111.1926 112.1873 103.5339 107.1886 108.0549 127.3131 122.1108 110.5647 119.5216 119.3121 121.1662 120.6758 119.9123 119.4119 121.5887 118.9924 119.4189 120.0021 120.9804 119.0175 120.0036 120.7851 119.2111 119.9973 121.7592 118.2386 122.2704 112.3926 125.337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 13 13 13 12 12 12 57 57 58 58 26 26 54 54 25 25 54 54 14 14 14 15 15 15 18 18 18 10 10 10 15 15 15 18 18 18 10 10 10 14 14 14 18 18 18 10 10 14 14 15 15 9 9 9 17 17 17 33 33 33 9 9 9 13 13 13 33 33 33 14 14 14 16 16 16 34 34 34 12 12 12 16 16 16 34 34 34 12 12 12 14 14 14 34 34 34 1 1 1 11 11 11 19 19 19 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 35 35 35 10 10 21 21 22 22 10 10 10 20 20 20 22 22 22 10 10 10 20 20 20 21 21 21 9 9 42 42 2 2 17 17 17 17 17 46 46 46 47 47 47 21 21 52 52 53 53 8 8 28 28 8 8 27 27 4 4 26 26 5 5 26 26 27 27 32 32 27 27 31 31 28 28 55 55 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 12 12 12 13 13 13 27 27 28 28 25 25 25 25 26 26 26 26 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 11 15 19 10 16 35 26 29 26 30 3 24 3 24 27 28 27 28 13 17 33 13 17 33 13 17 33 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 23 42 23 42 23 42 1 16 35 1 16 35 1 16 35 20 21 22 20 21 22 20 21 22 1 15 19 1 15 19 1 15 19 9 36 37 9 36 37 9 36 37 13 40 41 13 40 41 13 40 41 9 38 39 9 38 39 9 38 39 43 44 45 43 44 45 43 44 45 11 40 41 11 40 41 11 40 41 2 23 2 23 2 23 24 46 47 24 46 47 24 46 47 48 49 50 48 49 50 48 49 50 20 51 20 51 18 51 18 51 25 52 53 25 52 53 25 52 53 3 8 3 8 3 8 4 29 4 29 5 30 5 30 31 32 31 32 31 55 31 55 30 56 30 56 6 7 6 7 29 56 29 56 29.3277 -81.4541 154.3722 68.9281 -50.4496 -168.9939 175.7442 -4.2397 179.9486 -0.0853 -1.2141 -179.9952 164.7004 -14.0807 150.0541 -30.0011 -16.1019 163.8429 -47.176 87.8836 -158.0265 58.9234 -166.0171 -51.9272 -176.0142 -40.9547 73.1353 60.0815 -61.9478 177.0172 -51.6266 -173.6559 65.3091 -171.3128 66.658 -54.377 -63.7443 55.9168 177.913 52.4497 172.1108 -65.893 171.7644 -68.5745 53.4217 13.9368 -165.702 -114.5516 65.8097 135.1999 -44.4389 -59.5027 48.6117 -178.3208 167.2009 -84.6847 48.3828 48.6322 156.7467 -70.1859 49.5825 167.1026 -70.955 -179.5378 -62.0177 59.9247 -61.5044 56.0157 177.9581 -108.9936 2.3319 129.6464 3.4369 114.7624 -117.9231 127.5111 -121.1634 6.1511 30.6971 154.1335 -87.0339 -77.8401 45.5964 164.429 156.4086 -80.1549 38.6777 -32.92 82.7711 -156.2805 76.7327 -167.5762 -46.6279 -158.3482 -42.6571 78.2913 76.6164 -42.8039 -165.0517 -34.0493 -153.4697 84.2826 -162.0898 78.4898 -43.7579 -58.5686 59.5039 -179.4603 60.0217 178.0942 -60.8699 -177.5464 -59.4739 61.562 51.0855 -63.9783 173.6407 -60.9559 -176.0197 61.5993 165.9213 50.8575 -71.5235 149.5535 -34.0662 31.3221 -152.2976 -84.1345 92.2458 -57.6656 -178.4911 65.4004 60.208 -60.6175 -176.726 175.1838 54.3583 -61.7502 179.8411 -61.399 62.0697 58.3732 177.133 -59.3982 -57.3904 61.3695 -175.1618 2.1188 -178.6648 -178.2441 0.9724 -174.4401 6.318 9.026 -170.2159 -178.7233 64.6008 -56.5384 -56.9742 -173.6501 65.2108 57.7446 -58.9313 179.9296 1.1464 -179.9981 122.1734 -58.9711 -123.7385 55.117 -0.0485 179.9354 -179.9923 -0.0084 0.0233 -179.9427 179.9672 0.0012 179.9935 -0.0263 0.0095 179.9897 -179.962 0.2021 0.0049 -179.831 -0.0035 179.1764 -179.9841 -0.8042 149.9612 -29.9736 -30.0584 150.0068 -0.0037 -179.2122 179.8347 0.6263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 58 1.00e+00 60 F Berny optimization. local minimum Step number 89 out of a maximum of 348 All quantities 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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 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.74728 2.72533 2.32360 2.32260 2.53106 2.01509 2.57684 1.82855 2.35437 2.44887 2.58942 2.68658 1.91256 2.96111 2.94830 2.93847 2.81731 2.94215 2.94846 2.07363 2.99423 2.91355 2.90869 2.06396 2.91478 2.86532 2.89840 2.06436 2.06196 2.07085 2.06622 2.07211 2.06768 2.06231 2.92310 2.93117 2.93373 2.54070 2.06003 2.06795 2.06900 2.06740 2.78554 2.89801 2.06263 2.07121 2.06775 2.06489 2.06287 2.05357 2.89093 2.06772 2.07454 2.66573 2.65016 2.67920 2.65318 2.63942 2.85195 2.62861 2.05397 2.05115 1.82330 1.76740 1.89735 2.17397 2.03426 2.01165 1.96672 1.86489 1.94600 1.70464 1.98336 1.98308 1.90222 2.02327 1.81561 2.06331 1.80769 1.81789 1.82260 1.78877 1.97978 1.88077 1.98463 1.98948 1.82358 1.85047 1.89307 1.81701 2.03701 2.02443 1.86882 1.74944 1.87288 2.00455 1.95093 1.99615 1.76788 1.99788 1.90248 1.96539 1.95477 1.87538 1.76025 1.99107 1.92120 1.94214 1.95202 1.89560 1.73003 1.95707 1.96691 1.89497 2.01916 1.89237 1.88750 1.94866 2.02155 1.91051 1.82746 1.86274 2.16592 2.03323 2.08400 1.92940 1.93081 1.92996 1.88973 1.89377 1.88894 2.11593 2.09861 2.06605 2.03724 1.88113 1.89743 1.87459 1.90825 1.85689 1.90459 1.93965 1.96622 1.87833 1.87793 1.89412 2.15045 2.11801 2.01458 1.94905 1.95510 1.91495 1.91345 1.86206 1.86502 2.15084 2.13836 1.99397 2.06771 2.12696 2.08693 2.07720 2.10602 2.09988 2.05625 2.12834 2.09850 2.06875 2.09085 2.12356 2.08687 2.08561 2.11056 2.12456 2.05516 2.10344 2.17966 2.09167 2.01185 0.51965 -1.39391 2.70393 1.19742 -0.89956 -2.98873 3.12847 0.00029 -3.12025 0.00708 0.14642 -2.99020 2.89430 -0.24231 2.02734 -1.17506 -0.72508 2.35570 -0.83882 1.54053 -2.75844 1.01340 -2.89044 -0.90621 -3.09336 -0.71402 1.27021 1.04415 -1.07535 3.10740 -0.90921 -3.02870 1.15404 -3.00393 1.15976 -0.94068 -1.10395 0.97939 3.11527 0.93068 3.01402 -1.13329 3.02562 -1.17423 0.96165 0.22598 -2.90635 -2.01975 1.13111 2.33463 -0.79770 -1.03816 0.88714 -3.08458 2.88561 -1.47227 0.83919 0.88675 2.81206 -1.15967 0.87585 2.97877 -1.16776 -3.10036 -0.99744 1.13921 -1.10706 0.99586 3.13251 -1.90360 0.03426 2.28959 0.05655 1.99441 -2.03345 2.20952 -2.13580 0.11953 0.54225 2.68432 -1.48282 -1.35097 0.79110 2.90714 2.70921 -1.43190 0.68414 -0.56338 1.43380 -2.70824 1.35318 -2.93283 -0.79169 -2.70983 -0.71265 1.42849 1.31878 -0.79945 -2.92300 -0.59943 -2.71767 1.44197 -2.86234 1.30261 -0.82094 -1.06133 1.03176 3.12425 0.99107 3.08417 -1.10654 -3.14028 -1.04718 1.04530 0.89893 -1.14591 3.00595 -1.09702 3.14132 1.01000 2.89624 0.85139 -1.27993 2.63276 -0.58600 0.50618 -2.71258 -1.48526 1.57916 -0.94481 -3.05451 1.22273 1.14459 -0.96511 -2.97106 3.11314 1.00344 -1.00251 3.11049 -1.10405 1.02590 1.03364 3.10229 -1.05095 -0.99120 1.07745 -3.07579 0.05409 -3.10683 -3.09702 0.02525 -3.07038 0.08949 0.14759 -2.97573 -2.95696 1.17222 -0.89610 -0.84381 -2.99781 1.21706 1.16421 -0.98979 -3.05811 0.57329 -2.57324 2.75070 -0.39583 -1.51898 1.61767 -0.01960 3.10863 -3.10181 0.02642 0.00078 -3.12681 3.08091 -0.04668 3.13327 -0.01443 0.00526 3.14075 -3.09197 0.03167 0.03503 -3.12451 -0.01732 3.13173 3.13050 -0.00363 -3.12446 0.01847 0.01083 -3.12942 -0.00262 3.13131 -3.12599 0.00793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000133 0.000023 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.252610e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 24 24 24 26 26 27 28 29 29 30 30 31 12 13 20 25 27 57 28 58 32 32 25 26 54 10 14 15 18 13 17 33 12 14 16 34 15 19 16 35 36 37 38 39 40 41 20 21 22 23 42 43 44 45 23 24 46 47 48 49 50 51 25 52 53 27 28 29 30 31 32 31 55 56 1.4538 1.4422 1.2296 1.2291 1.3394 1.0663 1.3636 0.9676 1.2459 1.2959 1.3703 1.4217 1.0121 1.5669 1.5602 1.555 1.4909 1.5569 1.5603 1.0973 1.5845 1.5418 1.5392 1.0922 1.5424 1.5163 1.5338 1.0924 1.0911 1.0958 1.0934 1.0965 1.0942 1.0913 1.5468 1.5511 1.5525 1.3445 1.0901 1.0943 1.0949 1.094 1.474 1.5336 1.0915 1.096 1.0942 1.0927 1.0916 1.0867 1.5298 1.0942 1.0978 1.4106 1.4024 1.4178 1.404 1.3967 1.5092 1.391 1.0869 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 27 28 25 25 26 10 10 10 14 14 15 9 9 9 13 13 17 12 12 12 14 14 16 1 1 1 11 11 15 1 1 1 10 10 16 9 9 9 11 11 36 9 9 9 12 12 38 11 11 11 13 13 40 10 10 10 20 20 21 9 9 23 12 12 12 43 43 44 2 2 17 17 17 17 24 24 46 17 17 17 48 48 49 18 18 20 21 21 21 25 25 52 3 3 8 8 8 27 4 4 26 5 5 26 27 27 31 28 28 31 29 29 30 6 6 7 1 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 13 57 58 26 54 54 14 15 18 15 18 18 13 17 33 17 33 33 14 16 34 16 34 34 11 15 19 15 19 19 10 16 35 16 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 20 21 22 21 22 22 23 42 42 43 44 45 44 45 45 17 23 23 24 46 47 46 47 47 48 49 50 49 50 50 20 51 51 25 52 53 52 53 53 8 24 24 27 28 28 26 29 29 26 30 30 31 32 32 31 55 55 30 56 56 7 29 29 104.4672 101.2644 108.7102 124.5592 116.5544 115.2592 112.6848 106.8502 111.4976 97.6688 113.6381 113.6223 108.9893 115.925 104.0265 118.2188 103.5732 104.1572 104.4275 102.4889 113.433 107.7604 113.7106 113.9889 104.4832 106.024 108.4648 104.1068 116.7124 115.9912 107.0753 100.2354 107.3083 114.8522 111.7801 114.3708 101.2918 114.4702 109.0042 112.6084 111.9998 107.4515 100.8551 114.08 110.0765 111.2762 111.8423 108.6097 99.1233 112.1318 112.6955 108.5739 115.6891 108.4246 108.1455 111.6502 115.8262 109.4644 104.7057 106.7272 124.0984 116.4953 119.4042 110.5465 110.6273 110.5787 108.2734 108.5053 108.2284 121.2341 120.2414 118.3759 116.7253 107.7809 108.7145 107.4063 109.3349 106.3918 109.1247 111.134 112.6563 107.6206 107.5972 108.5251 123.2116 121.3529 115.427 111.6725 112.0187 109.7186 109.6328 106.6882 106.858 123.2341 122.5191 114.2461 118.4713 121.8656 119.5721 119.0149 120.6661 120.3145 117.8145 121.945 120.2355 118.5307 119.797 121.6713 119.569 119.4968 120.9261 121.7284 117.7522 120.518 124.8855 119.8439 115.2705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 13 13 13 12 12 12 57 57 58 58 26 26 54 54 25 25 54 54 14 14 14 15 15 15 18 18 18 10 10 10 15 15 15 18 18 18 10 10 10 14 14 14 18 18 18 10 10 14 14 15 15 9 9 9 17 17 17 33 33 33 9 9 9 13 13 13 33 33 33 14 14 14 16 16 16 34 34 34 12 12 12 16 16 16 34 34 34 12 12 12 14 14 14 34 34 34 1 1 1 11 11 11 19 19 19 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 35 35 35 10 10 21 21 22 22 10 10 10 20 20 20 22 22 22 10 10 10 20 20 20 21 21 21 9 9 42 42 2 2 17 17 17 17 17 46 46 46 47 47 47 21 21 52 52 53 53 8 8 28 28 8 8 27 27 4 4 26 26 5 5 26 26 27 27 32 32 27 27 31 31 28 28 55 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 12 12 12 13 13 13 27 27 28 28 25 25 25 25 26 26 26 26 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 11 15 19 10 16 35 26 29 26 30 3 24 3 24 27 28 27 28 13 17 33 13 17 33 13 17 33 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 23 42 23 42 23 42 1 16 35 1 16 35 1 16 35 20 21 22 20 21 22 20 21 22 1 15 19 1 15 19 1 15 19 9 36 37 9 36 37 9 36 37 13 40 41 13 40 41 13 40 41 9 38 39 9 38 39 9 38 39 43 44 45 43 44 45 43 44 45 11 40 41 11 40 41 11 40 41 2 23 2 23 2 23 24 46 47 24 46 47 24 46 47 48 49 50 48 49 50 48 49 50 20 51 20 51 18 51 18 51 25 52 53 25 52 53 25 52 53 3 8 3 8 3 8 4 29 4 29 5 30 5 30 31 32 31 32 31 55 31 55 30 56 30 56 6 7 6 7 29 56 29 29.7739 -79.865 154.9236 68.607 -51.5408 -171.2416 179.248 0.0166 -178.7772 0.406 8.3894 -171.3255 165.8313 -13.8835 116.1578 -67.3265 -41.5438 134.9719 -48.0607 88.2657 -158.0467 58.0637 -165.6099 -51.9223 -177.2366 -40.9102 72.7774 59.8253 -61.6128 178.0407 -52.0936 -173.5317 66.1218 -172.1126 66.4494 -53.8972 -63.2515 56.1147 178.4917 53.3242 172.6905 -64.9325 173.3552 -67.2786 55.0984 12.9476 -166.5214 -115.7232 64.8077 133.7642 -45.7048 -59.4824 50.8293 -176.7336 165.3331 -84.3551 48.082 50.8072 161.1189 -66.444 50.1828 170.6713 -66.9077 -177.6375 -57.149 65.2719 -63.4298 57.0587 179.4796 -109.0683 1.9632 131.1839 3.2398 114.2713 -116.508 126.5961 -122.3724 6.8483 31.0687 153.8005 -84.9596 -77.4051 45.3266 166.5666 155.2264 -82.0419 39.1981 -32.2791 82.1509 -155.1707 77.5313 -168.0387 -45.3604 -155.2618 -40.8318 81.8466 75.5608 -45.8053 -167.4757 -34.3449 -155.711 82.6186 -164.0 74.634 -47.0365 -60.81 59.1157 179.006 56.784 176.7097 -63.4 -179.925 -59.9994 59.891 51.5051 -65.656 172.228 -62.8544 179.9845 57.8686 165.9423 48.7812 -73.3348 150.846 -33.5755 29.002 -155.4194 -85.0995 90.479 -54.1337 -175.0108 70.057 65.58 -55.297 -170.2292 178.3699 57.4928 -57.4394 178.2178 -63.2572 58.7796 59.2231 177.7481 -60.2151 -56.7917 61.7332 -176.2299 3.099 -178.0081 -177.4464 1.4465 -175.9196 5.1273 8.4565 -170.4967 -169.4214 67.1634 -51.3425 -48.3465 -171.7616 69.7325 66.7046 -56.7106 -175.2164 32.8455 -147.4373 157.602 -22.6808 -87.0331 92.6841 -1.1229 178.1113 -177.7206 1.5136 0.0448 -179.1529 176.5231 -2.6746 179.5231 -0.8266 0.3017 179.9519 -177.1566 1.8147 2.0072 -179.0215 -0.9924 179.4352 179.3642 -0.2083 -179.0187 1.0581 0.6203 -179.3029 -0.1499 179.4109 -179.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 414.25929999999966 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;8;1;2;3;4;5;6;7;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/rA:58nO0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6361,-1.3091,-1.3207;2.1927,-2.3472,-2.0977;2.1686,-.2974,1.6917;1.8528,3.907,.6356;.8766,.8947,4.1588;3.6306,6.603,3.1614;2.9591,6.0302,1.0879;.7924,1.5129,1.4403;-1.8828,-2.7115,-3.1045;-1.4094,-2.1483,-1.721;-3.8784,-3.573,-2.0902;-4.0921,-2.0531,-2.4834;-2.6155,-2.1438,-.7364;-2.6982,-4.0347,-2.9683;-3.0459,-1.7998,-3.5882;-3.3735,-3.4737,-.6395;-.0361,-2.6773,-1.2029;-.7529,-2.8026,-4.0728;-5.5114,-1.6244,-2.8015;1.0002,-2.5222,-2.3409;.4456,-1.8924,.0452;.0112,-4.1834,-.8294;.5427,-2.6876,-3.7323;.5251,-.3667,-.0878;1.2505,.267,1.1007;1.4159,2.3711,2.3868;1.9398,3.6011,1.9366;1.4575,2.0599,3.7536;2.534,4.5044,2.8537;2.0669,2.941,4.6611;2.5922,4.1444,4.202;3.0918,5.8166,2.3592;-1.231,-1.083,-1.9145;-4.7772,-4.1824,-2.2068;-2.3497,-1.7052,.2282;-2.1441,-4.8633,-2.5246;-3.0275,-4.3549,-3.9633;-2.785,-.7399,-3.6521;-3.4014,-2.1326,-4.5707;-4.1936,-3.3561,.0752;-2.7771,-4.3375,-.3412;-1.0194,-2.9644,-5.1174;-6.1762,-1.8431,-1.9602;-5.5537,-.5489,-3.002;-5.8837,-2.1521,-3.6846;1.4449,-2.2506,.299;-.1998,-2.1496,.893;1.026,-4.4424,-.5124;-.6617,-4.4043,.0027;-.2487,-4.8328,-1.6674;1.3298,-2.7295,-4.4804;-.4641,.0875,-.1994;1.0997,-.1026,-.9851;.1956,1.9749,.766;2.1064,2.6804,5.7156;3.0581,4.8412,4.8915;2.3089,4.8707,.6172;.964,.822,5.1198; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.25929999999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;8;1;2;3;4;5;6;7;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/rA:58nO0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6361,-1.3091,-1.3207;2.1927,-2.3472,-2.0977;2.1686,-.2974,1.6917;1.8528,3.907,.6356;.8766,.8947,4.1588;3.6306,6.603,3.1614;2.9591,6.0302,1.0879;.7924,1.5129,1.4403;-1.8828,-2.7115,-3.1045;-1.4094,-2.1483,-1.721;-3.8784,-3.573,-2.0902;-4.0922,-2.0531,-2.4834;-2.6155,-2.1438,-.7364;-2.6982,-4.0347,-2.9683;-3.0459,-1.7998,-3.5882;-3.3735,-3.4737,-.6395;-.0361,-2.6773,-1.2029;-.7529,-2.8026,-4.0728;-5.5114,-1.6244,-2.8015;1.0002,-2.5222,-2.3409;.4456,-1.8924,.0452;.0112,-4.1834,-.8294;.5427,-2.6876,-3.7323;.5251,-.3667,-.0878;1.2505,.267,1.1007;1.4159,2.3711,2.3868;1.9398,3.6011,1.9366;1.4575,2.0599,3.7536;2.534,4.5044,2.8537;2.0669,2.941,4.6611;2.5922,4.1444,4.202;3.0918,5.8166,2.3592;-1.231,-1.083,-1.9145;-4.7772,-4.1824,-2.2068;-2.3497,-1.7052,.2282;-2.1441,-4.8633,-2.5246;-3.0275,-4.3549,-3.9633;-2.785,-.7399,-3.6521;-3.4014,-2.1326,-4.5707;-4.1936,-3.3561,.0752;-2.7771,-4.3375,-.3412;-1.0194,-2.9644,-5.1174;-6.1762,-1.8431,-1.9602;-5.5537,-.5489,-3.002;-5.8837,-2.1521,-3.6846;1.4449,-2.2506,.299;-.1998,-2.1496,.893;1.026,-4.4424,-.5124;-.6617,-4.4043,.0027;-.2487,-4.8328,-1.6674;1.3298,-2.7295,-4.4804;-.4641,.0875,-.1994;1.0997,-.1026,-.9851;.1956,1.9749,.766;2.1064,2.6804,5.7156;3.0581,4.8412,4.8915;2.3089,4.8707,.6172;.964,.822,5.1198; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 24 24 24 26 26 27 28 29 29 30 30 31 12 13 20 25 27 57 28 58 32 32 25 26 54 10 14 15 18 13 17 33 12 14 16 34 15 19 16 35 36 37 38 39 40 41 20 21 22 23 42 43 44 45 23 24 46 47 48 49 50 51 25 52 53 27 28 29 30 31 32 31 55 56 1.4538 1.4422 1.2296 1.2291 1.3394 1.0663 1.3636 0.9676 1.2459 1.2959 1.3703 1.4217 1.0121 1.5669 1.5602 1.555 1.4909 1.5569 1.5603 1.0973 1.5845 1.5418 1.5392 1.0922 1.5424 1.5163 1.5338 1.0924 1.0911 1.0958 1.0934 1.0965 1.0942 1.0913 1.5468 1.5511 1.5525 1.3445 1.0901 1.0943 1.0949 1.094 1.474 1.5336 1.0915 1.096 1.0942 1.0927 1.0916 1.0867 1.5298 1.0942 1.0978 1.4106 1.4024 1.4178 1.404 1.3967 1.5092 1.391 1.0869 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 27 28 25 25 26 10 10 10 14 14 15 9 9 9 13 13 17 12 12 12 14 14 16 1 1 1 11 11 15 1 1 1 10 10 16 9 9 9 11 11 36 9 9 9 12 12 38 11 11 11 13 13 40 10 10 10 20 20 21 9 9 23 12 12 12 43 43 44 2 2 17 17 17 17 24 24 46 17 17 17 48 48 49 18 18 20 21 21 21 25 25 52 3 3 8 8 8 27 4 4 26 5 5 26 27 27 31 28 28 31 29 29 30 6 6 7 1 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 13 57 58 26 54 54 14 15 18 15 18 18 13 17 33 17 33 33 14 16 34 16 34 34 11 15 19 15 19 19 10 16 35 16 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 20 21 22 21 22 22 23 42 42 43 44 45 44 45 45 17 23 23 24 46 47 46 47 47 48 49 50 49 50 50 20 51 51 25 52 53 52 53 53 8 24 24 27 28 28 26 29 29 26 30 30 31 32 32 31 55 55 30 56 56 7 29 29 104.4672 101.2644 108.7102 124.5592 116.5544 115.2592 112.6848 106.8502 111.4976 97.6688 113.6381 113.6223 108.9893 115.925 104.0265 118.2188 103.5732 104.1572 104.4275 102.4889 113.433 107.7604 113.7106 113.9889 104.4832 106.024 108.4648 104.1068 116.7124 115.9912 107.0753 100.2354 107.3083 114.8522 111.7801 114.3708 101.2918 114.4702 109.0042 112.6084 111.9998 107.4515 100.8551 114.08 110.0765 111.2762 111.8423 108.6097 99.1233 112.1318 112.6955 108.5739 115.6891 108.4246 108.1455 111.6502 115.8262 109.4644 104.7057 106.7272 124.0984 116.4953 119.4042 110.5465 110.6273 110.5787 108.2734 108.5053 108.2284 121.2341 120.2414 118.3759 116.7253 107.7809 108.7145 107.4063 109.3349 106.3918 109.1247 111.134 112.6563 107.6206 107.5972 108.5251 123.2116 121.3529 115.427 111.6725 112.0187 109.7186 109.6328 106.6882 106.858 123.2341 122.5191 114.2461 118.4713 121.8656 119.5721 119.0149 120.6661 120.3145 117.8145 121.945 120.2355 118.5307 119.797 121.6713 119.569 119.4968 120.9261 121.7284 117.7522 120.518 124.8855 119.8439 115.2705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 13 13 13 12 12 12 57 57 58 58 26 26 54 54 25 25 54 54 14 14 14 15 15 15 18 18 18 10 10 10 15 15 15 18 18 18 10 10 10 14 14 14 18 18 18 10 10 14 14 15 15 9 9 9 17 17 17 33 33 33 9 9 9 13 13 13 33 33 33 14 14 14 16 16 16 34 34 34 12 12 12 16 16 16 34 34 34 12 12 12 14 14 14 34 34 34 1 1 1 11 11 11 19 19 19 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 35 35 35 10 10 21 21 22 22 10 10 10 20 20 20 22 22 22 10 10 10 20 20 20 21 21 21 9 9 42 42 2 2 17 17 17 17 17 46 46 46 47 47 47 21 21 52 52 53 53 8 8 28 28 8 8 27 27 4 4 26 26 5 5 26 26 27 27 32 32 27 27 31 31 28 28 55 55 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 12 12 12 13 13 13 27 27 28 28 25 25 25 25 26 26 26 26 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 11 15 19 10 16 35 26 29 26 30 3 24 3 24 27 28 27 28 13 17 33 13 17 33 13 17 33 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 23 42 23 42 23 42 1 16 35 1 16 35 1 16 35 20 21 22 20 21 22 20 21 22 1 15 19 1 15 19 1 15 19 9 36 37 9 36 37 9 36 37 13 40 41 13 40 41 13 40 41 9 38 39 9 38 39 9 38 39 43 44 45 43 44 45 43 44 45 11 40 41 11 40 41 11 40 41 2 23 2 23 2 23 24 46 47 24 46 47 24 46 47 48 49 50 48 49 50 48 49 50 20 51 20 51 18 51 18 51 25 52 53 25 52 53 25 52 53 3 8 3 8 3 8 4 29 4 29 5 30 5 30 31 32 31 32 31 55 31 55 30 56 30 56 6 7 6 7 29 56 29 56 29.7739 -79.865 154.9236 68.607 -51.5408 -171.2416 179.248 0.0166 -178.7772 0.406 8.3894 -171.3255 165.8313 -13.8835 116.1578 -67.3265 -41.5438 134.9719 -48.0607 88.2657 -158.0467 58.0637 -165.6099 -51.9223 -177.2366 -40.9102 72.7774 59.8253 -61.6128 178.0407 -52.0936 -173.5317 66.1218 -172.1126 66.4494 -53.8972 -63.2515 56.1147 178.4917 53.3242 172.6905 -64.9325 173.3552 -67.2786 55.0984 12.9476 -166.5214 -115.7232 64.8077 133.7642 -45.7048 -59.4824 50.8293 -176.7336 165.3331 -84.3551 48.082 50.8072 161.1189 -66.444 50.1828 170.6713 -66.9077 -177.6375 -57.149 65.2719 -63.4298 57.0587 179.4796 -109.0683 1.9632 131.1839 3.2398 114.2713 -116.508 126.5961 -122.3724 6.8483 31.0687 153.8005 -84.9596 -77.4051 45.3266 166.5666 155.2264 -82.0419 39.1981 -32.2791 82.1509 -155.1707 77.5313 -168.0387 -45.3604 -155.2618 -40.8318 81.8466 75.5608 -45.8053 -167.4757 -34.3449 -155.711 82.6186 -164.0 74.634 -47.0365 -60.81 59.1157 179.006 56.784 176.7097 -63.4 -179.925 -59.9994 59.891 51.5051 -65.656 172.228 -62.8544 179.9845 57.8686 165.9423 48.7812 -73.3348 150.846 -33.5755 29.002 -155.4194 -85.0995 90.479 -54.1337 -175.0108 70.057 65.58 -55.297 -170.2292 178.3699 57.4928 -57.4394 178.2178 -63.2572 58.7796 59.2231 177.7481 -60.2151 -56.7917 61.7332 -176.2299 3.099 -178.0081 -177.4464 1.4465 -175.9196 5.1273 8.4565 -170.4967 -169.4214 67.1634 -51.3425 -48.3465 -171.7616 69.7325 66.7046 -56.7106 -175.2164 32.8455 -147.4373 157.602 -22.6808 -87.0331 92.6841 -1.1229 178.1113 -177.7206 1.5136 0.0448 -179.1529 176.5231 -2.6746 179.5231 -0.8266 0.3017 179.9519 -177.1566 1.8147 2.0072 -179.0215 -0.9924 179.4352 179.3642 -0.2083 -179.0187 1.0581 0.6203 -179.3029 -0.1499 179.4109 -179.1062 0.4546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00133 0.00249 0.00288 0.00330 0.00383 0.00438 0.00605 0.00693 0.00797 0.00839 0.00978 0.01081 0.01127 0.01202 0.01351 0.01397 0.01459 0.01598 0.01798 0.01805 0.02001 0.02035 0.02121 0.02222 0.02417 0.02512 0.02723 0.02745 0.03015 0.03143 0.03357 0.03449 0.03509 0.03700 0.03739 0.03835 0.03841 0.03940 0.03969 0.04122 0.04147 0.04168 0.04197 0.04431 0.04491 0.04532 0.04560 0.04661 0.04780 0.04904 0.05040 0.05247 0.05372 0.05644 0.05668 0.05803 0.05931 0.05998 0.06087 0.06534 0.07035 0.07172 0.07488 0.07569 0.07643 0.08017 0.08914 0.09179 0.09453 0.09553 0.10298 0.10623 0.10698 0.11146 0.11850 0.11924 0.12034 0.12273 0.12313 0.12529 0.13045 0.13397 0.13945 0.14114 0.14672 0.15045 0.15810 0.15858 0.15957 0.16848 0.17392 0.17763 0.17958 0.18422 0.18585 0.18922 0.19037 0.19408 0.19520 0.19894 0.20275 0.20711 0.21016 0.21882 0.22150 0.22318 0.22769 0.22861 0.23151 0.23580 0.23850 0.24234 0.24418 0.24653 0.25581 0.26152 0.26303 0.27022 0.28360 0.28926 0.30102 0.30800 0.31156 0.31313 0.31621 0.32268 0.32871 0.33030 0.33189 0.33395 0.33409 0.33746 0.33759 0.33947 0.33967 0.34136 0.34152 0.34198 0.34259 0.34319 0.34353 0.34627 0.34755 0.34892 0.35091 0.35189 0.35329 0.35465 0.35981 0.36205 0.36611 0.37475 0.40768 0.41988 0.43497 0.44737 0.46143 0.46468 0.47905 0.50709 0.52202 0.52379 0.55045 0.73363 0.75817 0.79668 0.80508 1.40350 Angle between quadratic step and forces= 71.27 degrees. 1 2 0.00001514 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 2.74728 2.72533 2.32360 2.32260 2.53106 2.01509 2.57684 1.82855 2.35437 2.44888 2.58942 2.68658 1.91256 2.96111 2.94830 2.93847 2.81731 2.94215 2.94846 2.07363 2.99423 2.91355 2.90869 2.06396 2.91478 2.86532 2.89840 2.06436 2.06196 2.07085 2.06622 2.07211 2.06768 2.06231 2.92310 2.93117 2.93373 2.54070 2.06003 2.06795 2.06900 2.06740 2.78554 2.89801 2.06263 2.07121 2.06775 2.06489 2.06287 2.05357 2.89093 2.06772 2.07454 2.66573 2.65016 2.67920 2.65318 2.63942 2.85195 2.62861 2.05397 2.05115 1.82330 1.76740 1.89735 2.17397 2.03426 2.01165 1.96672 1.86489 1.94600 1.70464 1.98336 1.98308 1.90222 2.02327 1.81561 2.06331 1.80769 1.81789 1.82260 1.78877 1.97978 1.88077 1.98463 1.98948 1.82358 1.85047 1.89307 1.81701 2.03702 2.02443 1.86882 1.74944 1.87288 2.00455 1.95093 1.99615 1.76788 1.99788 1.90248 1.96539 1.95477 1.87538 1.76025 1.99107 1.92120 1.94214 1.95202 1.89560 1.73003 1.95707 1.96691 1.89497 2.01916 1.89237 1.88750 1.94866 2.02155 1.91051 1.82746 1.86274 2.16592 2.03323 2.08400 1.92940 1.93081 1.92996 1.88973 1.89377 1.88894 2.11593 2.09861 2.06605 2.03724 1.88113 1.89743 1.87459 1.90825 1.85689 1.90459 1.93965 1.96622 1.87833 1.87793 1.89412 2.15045 2.11801 2.01458 1.94905 1.95510 1.91495 1.91345 1.86206 1.86502 2.15084 2.13836 1.99397 2.06771 2.12696 2.08693 2.07720 2.10602 2.09988 2.05625 2.12834 2.09850 2.06875 2.09085 2.12356 2.08687 2.08561 2.11056 2.12456 2.05516 2.10344 2.17966 2.09167 2.01185 0.51965 -1.39391 2.70393 1.19742 -0.89956 -2.98873 3.12847 0.00029 -3.12025 0.00709 0.14642 -2.99019 2.89430 -0.24231 2.02734 -1.17507 -0.72508 2.35570 -0.83882 1.54053 -2.75844 1.01340 -2.89044 -0.90621 -3.09336 -0.71402 1.27021 1.04415 -1.07535 3.10740 -0.90921 -3.02870 1.15404 -3.00393 1.15976 -0.94068 -1.10395 0.97939 3.11527 0.93068 3.01402 -1.13329 3.02562 -1.17423 0.96165 0.22598 -2.90635 -2.01975 1.13111 2.33463 -0.79770 -1.03816 0.88714 -3.08458 2.88561 -1.47227 0.83919 0.88675 2.81206 -1.15967 0.87586 2.97878 -1.16776 -3.10036 -0.99744 1.13921 -1.10706 0.99586 3.13251 -1.90360 0.03426 2.28959 0.05655 1.99441 -2.03345 2.20952 -2.13580 0.11953 0.54225 2.68432 -1.48282 -1.35097 0.79110 2.90714 2.70921 -1.43190 0.68414 -0.56338 1.43380 -2.70824 1.35318 -2.93283 -0.79169 -2.70983 -0.71265 1.42849 1.31878 -0.79945 -2.92300 -0.59943 -2.71767 1.44197 -2.86234 1.30261 -0.82094 -1.06133 1.03176 3.12424 0.99107 3.08417 -1.10654 -3.14028 -1.04719 1.04529 0.89893 -1.14591 3.00595 -1.09702 3.14132 1.01000 2.89624 0.85139 -1.27993 2.63276 -0.58600 0.50618 -2.71258 -1.48527 1.57916 -0.94481 -3.05451 1.22273 1.14459 -0.96512 -2.97106 3.11314 1.00344 -1.00251 3.11049 -1.10405 1.02590 1.03364 3.10229 -1.05095 -0.99120 1.07745 -3.07579 0.05409 -3.10683 -3.09702 0.02525 -3.07038 0.08949 0.14759 -2.97573 -2.95696 1.17222 -0.89610 -0.84380 -2.99781 1.21706 1.16421 -0.98979 -3.05810 0.57326 -2.57327 2.75067 -0.39585 -1.51901 1.61764 -0.01960 3.10863 -3.10181 0.02642 0.00078 -3.12681 3.08091 -0.04668 3.13327 -0.01443 0.00526 3.14075 -3.09197 0.03167 0.03503 -3.12451 -0.01732 3.13173 3.13050 -0.00363 -3.12447 0.01847 0.01083 -3.12943 -0.00262 3.13131 -3.12599 0.00793 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.74728 2.72533 2.32360 2.32260 2.53106 2.01509 2.57684 1.82855 2.35437 2.44888 2.58942 2.68658 1.91256 2.96111 2.94830 2.93847 2.81731 2.94215 2.94846 2.07363 2.99423 2.91355 2.90869 2.06396 2.91478 2.86532 2.89840 2.06436 2.06196 2.07085 2.06622 2.07211 2.06768 2.06231 2.92310 2.93117 2.93373 2.54070 2.06003 2.06795 2.06900 2.06740 2.78554 2.89801 2.06263 2.07121 2.06775 2.06489 2.06287 2.05357 2.89093 2.06772 2.07454 2.66573 2.65016 2.67920 2.65318 2.63942 2.85195 2.62861 2.05397 2.05115 1.82330 1.76740 1.89735 2.17397 2.03426 2.01165 1.96672 1.86489 1.94600 1.70464 1.98336 1.98308 1.90222 2.02327 1.81561 2.06331 1.80769 1.81789 1.82260 1.78877 1.97978 1.88077 1.98463 1.98948 1.82358 1.85047 1.89307 1.81701 2.03701 2.02443 1.86882 1.74944 1.87288 2.00455 1.95093 1.99615 1.76788 1.99788 1.90248 1.96539 1.95477 1.87538 1.76025 1.99107 1.92120 1.94214 1.95202 1.89560 1.73003 1.95707 1.96691 1.89497 2.01916 1.89237 1.88750 1.94866 2.02155 1.91051 1.82746 1.86274 2.16592 2.03323 2.08400 1.92940 1.93081 1.92996 1.88973 1.89377 1.88894 2.11593 2.09861 2.06605 2.03724 1.88113 1.89743 1.87459 1.90825 1.85689 1.90459 1.93965 1.96622 1.87833 1.87793 1.89412 2.15045 2.11801 2.01458 1.94905 1.95510 1.91495 1.91345 1.86206 1.86502 2.15084 2.13836 1.99397 2.06771 2.12696 2.08693 2.07720 2.10602 2.09988 2.05625 2.12834 2.09850 2.06875 2.09085 2.12356 2.08687 2.08561 2.11056 2.12456 2.05516 2.10344 2.17966 2.09167 2.01185 0.51965 -1.39391 2.70393 1.19742 -0.89956 -2.98873 3.12847 0.00029 -3.12025 0.00709 0.14642 -2.99020 2.89430 -0.24231 2.02734 -1.17506 -0.72507 2.35571 -0.83882 1.54053 -2.75844 1.01340 -2.89044 -0.90621 -3.09336 -0.71402 1.27021 1.04415 -1.07535 3.10740 -0.90921 -3.02870 1.15404 -3.00393 1.15976 -0.94068 -1.10395 0.97939 3.11527 0.93068 3.01402 -1.13329 3.02562 -1.17423 0.96165 0.22598 -2.90635 -2.01975 1.13111 2.33463 -0.79770 -1.03816 0.88714 -3.08458 2.88561 -1.47227 0.83919 0.88675 2.81206 -1.15967 0.87585 2.97877 -1.16776 -3.10036 -0.99744 1.13921 -1.10706 0.99586 3.13251 -1.90360 0.03426 2.28959 0.05655 1.99441 -2.03345 2.20952 -2.13580 0.11953 0.54225 2.68432 -1.48282 -1.35097 0.79110 2.90714 2.70921 -1.43190 0.68414 -0.56338 1.43380 -2.70824 1.35318 -2.93283 -0.79169 -2.70983 -0.71265 1.42849 1.31879 -0.79945 -2.92300 -0.59943 -2.71767 1.44197 -2.86234 1.30261 -0.82094 -1.06133 1.03176 3.12425 0.99107 3.08417 -1.10654 -3.14028 -1.04719 1.04530 0.89893 -1.14591 3.00595 -1.09702 3.14132 1.01000 2.89624 0.85139 -1.27993 2.63276 -0.58600 0.50618 -2.71258 -1.48526 1.57916 -0.94481 -3.05451 1.22273 1.14459 -0.96511 -2.97106 3.11314 1.00344 -1.00251 3.11049 -1.10405 1.02590 1.03364 3.10229 -1.05095 -0.99120 1.07745 -3.07579 0.05409 -3.10683 -3.09702 0.02525 -3.07038 0.08949 0.14759 -2.97573 -2.95696 1.17222 -0.89610 -0.84381 -2.99781 1.21706 1.16421 -0.98979 -3.05810 0.57328 -2.57325 2.75069 -0.39584 -1.51900 1.61766 -0.01960 3.10863 -3.10181 0.02642 0.00078 -3.12681 3.08091 -0.04668 3.13327 -0.01443 0.00526 3.14075 -3.09197 0.03167 0.03503 -3.12451 -0.01732 3.13173 3.13050 -0.00363 -3.12446 0.01847 0.01083 -3.12942 -0.00262 3.13131 -3.12599 0.00793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000089 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.314003e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 24 24 24 26 26 27 28 29 29 30 30 31 12 13 20 25 27 57 28 58 32 32 25 26 54 10 14 15 18 13 17 33 12 14 16 34 15 19 16 35 36 37 38 39 40 41 20 21 22 23 42 43 44 45 23 24 46 47 48 49 50 51 25 52 53 27 28 29 30 31 32 31 55 56 1.4538 1.4422 1.2296 1.2291 1.3394 1.0663 1.3636 0.9676 1.2459 1.2959 1.3703 1.4217 1.0121 1.5669 1.5602 1.555 1.4909 1.5569 1.5603 1.0973 1.5845 1.5418 1.5392 1.0922 1.5424 1.5163 1.5338 1.0924 1.0911 1.0958 1.0934 1.0965 1.0942 1.0913 1.5468 1.5511 1.5525 1.3445 1.0901 1.0943 1.0949 1.094 1.474 1.5336 1.0915 1.096 1.0942 1.0927 1.0916 1.0867 1.5298 1.0942 1.0978 1.4106 1.4024 1.4178 1.404 1.3967 1.5092 1.391 1.0869 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 27 28 25 25 26 10 10 10 14 14 15 9 9 9 13 13 17 12 12 12 14 14 16 1 1 1 11 11 15 1 1 1 10 10 16 9 9 9 11 11 36 9 9 9 12 12 38 11 11 11 13 13 40 10 10 10 20 20 21 9 9 23 12 12 12 43 43 44 2 2 17 17 17 17 24 24 46 17 17 17 48 48 49 18 18 20 21 21 21 25 25 52 3 3 8 8 8 27 4 4 26 5 5 26 27 27 31 28 28 31 29 29 30 6 6 7 1 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 13 57 58 26 54 54 14 15 18 15 18 18 13 17 33 17 33 33 14 16 34 16 34 34 11 15 19 15 19 19 10 16 35 16 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 20 21 22 21 22 22 23 42 42 43 44 45 44 45 45 17 23 23 24 46 47 46 47 47 48 49 50 49 50 50 20 51 51 25 52 53 52 53 53 8 24 24 27 28 28 26 29 29 26 30 30 31 32 32 31 55 55 30 56 56 7 29 29 104.4672 101.2644 108.7102 124.5592 116.5544 115.2592 112.6848 106.8502 111.4976 97.6688 113.6381 113.6223 108.9893 115.925 104.0265 118.2188 103.5732 104.1572 104.4275 102.4889 113.433 107.7604 113.7106 113.9889 104.4832 106.024 108.4648 104.1068 116.7124 115.9912 107.0753 100.2354 107.3083 114.8522 111.7801 114.3708 101.2918 114.4702 109.0042 112.6084 111.9998 107.4515 100.8551 114.08 110.0765 111.2762 111.8423 108.6097 99.1233 112.1318 112.6955 108.5739 115.6891 108.4246 108.1455 111.6502 115.8262 109.4644 104.7057 106.7272 124.0984 116.4953 119.4042 110.5465 110.6273 110.5787 108.2734 108.5053 108.2284 121.2341 120.2414 118.3759 116.7253 107.7809 108.7145 107.4063 109.3349 106.3918 109.1247 111.134 112.6563 107.6206 107.5972 108.5251 123.2116 121.3529 115.427 111.6725 112.0187 109.7186 109.6328 106.6882 106.858 123.2341 122.5191 114.2461 118.4713 121.8656 119.5721 119.0149 120.6661 120.3145 117.8145 121.945 120.2355 118.5307 119.797 121.6713 119.569 119.4968 120.9261 121.7284 117.7522 120.518 124.8855 119.8439 115.2705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 13 13 13 12 12 12 57 57 58 58 26 26 54 54 25 25 54 54 14 14 14 15 15 15 18 18 18 10 10 10 15 15 15 18 18 18 10 10 10 14 14 14 18 18 18 10 10 14 14 15 15 9 9 9 17 17 17 33 33 33 9 9 9 13 13 13 33 33 33 14 14 14 16 16 16 34 34 34 12 12 12 16 16 16 34 34 34 12 12 12 14 14 14 34 34 34 1 1 1 11 11 11 19 19 19 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 35 35 35 10 10 21 21 22 22 10 10 10 20 20 20 22 22 22 10 10 10 20 20 20 21 21 21 9 9 42 42 2 2 17 17 17 17 17 46 46 46 47 47 47 21 21 52 52 53 53 8 8 28 28 8 8 27 27 4 4 26 26 5 5 26 26 27 27 32 32 27 27 31 31 28 28 55 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 12 12 12 13 13 13 27 27 28 28 25 25 25 25 26 26 26 26 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 11 15 19 10 16 35 26 29 26 30 3 24 3 24 27 28 27 28 13 17 33 13 17 33 13 17 33 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 23 42 23 42 23 42 1 16 35 1 16 35 1 16 35 20 21 22 20 21 22 20 21 22 1 15 19 1 15 19 1 15 19 9 36 37 9 36 37 9 36 37 13 40 41 13 40 41 13 40 41 9 38 39 9 38 39 9 38 39 43 44 45 43 44 45 43 44 45 11 40 41 11 40 41 11 40 41 2 23 2 23 2 23 24 46 47 24 46 47 24 46 47 48 49 50 48 49 50 48 49 50 20 51 20 51 18 51 18 51 25 52 53 25 52 53 25 52 53 3 8 3 8 3 8 4 29 4 29 5 30 5 30 31 32 31 32 31 55 31 55 30 56 30 56 6 7 6 7 29 56 29 29.7739 -79.865 154.9236 68.607 -51.5408 -171.2416 179.248 0.0166 -178.7772 0.406 8.3894 -171.3255 165.8313 -13.8835 116.1578 -67.3265 -41.5438 134.9719 -48.0607 88.2657 -158.0467 58.0637 -165.6099 -51.9223 -177.2366 -40.9102 72.7774 59.8253 -61.6128 178.0407 -52.0936 -173.5317 66.1218 -172.1126 66.4494 -53.8972 -63.2515 56.1147 178.4917 53.3242 172.6905 -64.9325 173.3552 -67.2786 55.0984 12.9476 -166.5214 -115.7232 64.8077 133.7642 -45.7048 -59.4824 50.8293 -176.7336 165.3331 -84.3551 48.082 50.8072 161.1189 -66.444 50.1828 170.6713 -66.9077 -177.6375 -57.149 65.2719 -63.4298 57.0587 179.4796 -109.0683 1.9632 131.1839 3.2398 114.2713 -116.508 126.5961 -122.3724 6.8483 31.0687 153.8005 -84.9596 -77.4051 45.3266 166.5666 155.2264 -82.0419 39.1981 -32.2791 82.1509 -155.1707 77.5313 -168.0387 -45.3604 -155.2618 -40.8318 81.8466 75.5608 -45.8053 -167.4757 -34.3449 -155.711 82.6186 -164.0 74.634 -47.0365 -60.81 59.1157 179.006 56.784 176.7097 -63.4 -179.925 -59.9994 59.891 51.5051 -65.656 172.228 -62.8544 179.9845 57.8686 165.9423 48.7812 -73.3348 150.846 -33.5755 29.002 -155.4194 -85.0995 90.479 -54.1337 -175.0108 70.057 65.58 -55.297 -170.2292 178.3699 57.4928 -57.4394 178.2178 -63.2572 58.7796 59.2231 177.7481 -60.2151 -56.7917 61.7332 -176.2299 3.099 -178.0081 -177.4464 1.4465 -175.9196 5.1273 8.4565 -170.4967 -169.4214 67.1634 -51.3425 -48.3465 -171.7616 69.7325 66.7046 -56.7106 -175.2164 32.8455 -147.4373 157.602 -22.6808 -87.0331 92.6841 -1.1229 178.1113 -177.7206 1.5136 0.0448 -179.1529 176.5231 -2.6746 179.5231 -0.8266 0.3017 179.9519 -177.1566 1.8147 2.0072 -179.0215 -0.9924 179.4352 179.3642 -0.2083 -179.0187 1.0581 0.6203 -179.3029 -0.1499 179.4109 -179.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 58 58 58 1.00e+00 60 F 0.2786378 0.0548814 0.0539887 1 -1511.74747533 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 5.77D-14 1.00D-09 XBig12= 2.57D+02 7.35D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 5.77D-14 1.00D-09 XBig12= 5.00D+01 1.36D+00. 174 vectors produced by pass 2 Test12= 5.77D-14 1.00D-09 XBig12= 4.60D-01 7.59D-02. 174 vectors produced by pass 3 Test12= 5.77D-14 1.00D-09 XBig12= 1.68D-03 2.91D-03. 174 vectors produced by pass 4 Test12= 5.77D-14 1.00D-09 XBig12= 3.07D-06 1.77D-04. 122 vectors produced by pass 5 Test12= 5.77D-14 1.00D-09 XBig12= 3.04D-09 4.94D-06. 24 vectors produced by pass 6 Test12= 5.77D-14 1.00D-09 XBig12= 2.74D-12 1.16D-07. 3 vectors produced by pass 7 Test12= 5.77D-14 1.00D-09 XBig12= 2.94D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1019 with 177 vectors. Isotropic polarizability for W= 0.000000 356.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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-0.25234 -0.25031 -0.23937 -0.23707 -0.23335 -0.22172 -0.21267 -0.20112 -0.05510 -0.00457 0.01695 0.03521 0.06142 0.08049 0.08585 0.09360 0.09645 0.10324 0.10503 0.11145 0.11513 0.12270 0.13033 0.13109 0.13961 0.14175 0.14384 0.15591 0.15658 0.16176 0.16575 0.17101 0.17868 0.18335 0.18794 0.19107 0.19422 0.19869 0.20070 0.20579 0.20779 0.21130 0.21896 0.22439 0.22811 0.23175 0.23427 0.23937 0.24368 0.24985 0.25588 0.25675 0.26008 0.27072 0.27486 0.27849 0.28764 0.29552 0.29944 0.30645 0.30945 0.31453 0.33162 0.33780 0.34890 0.35538 0.35629 0.36922 0.37880 0.38447 0.41102 0.41382 0.43351 0.44620 0.46790 0.48827 0.50075 0.50724 0.51337 0.51743 0.52122 0.52794 0.53760 0.53892 0.54975 0.55790 0.56200 0.56361 0.56493 0.56568 0.56906 0.57026 0.58149 0.58569 0.58819 0.59801 0.60078 0.60228 0.60947 0.61131 0.61886 0.62353 0.63088 0.63626 0.63869 0.64438 0.65034 0.65289 0.65621 0.65816 0.66357 0.66766 0.67083 0.67571 0.67963 0.68665 0.69475 0.70221 0.70583 0.71747 0.72332 0.73325 0.73894 0.74112 0.74288 0.74881 0.75934 0.76899 0.77901 0.78153 0.78686 0.80527 0.80704 0.81093 0.81432 0.82208 0.82358 0.82810 0.83194 0.83814 0.83989 0.84480 0.84903 0.85520 0.85613 0.86554 0.86975 0.87525 0.87777 0.88637 0.88777 0.89063 0.90164 0.90628 0.91033 0.91350 0.92097 0.92729 0.93241 0.93670 0.94322 0.94679 0.95428 0.95763 0.96112 0.96692 0.97032 0.97372 0.98238 0.99053 0.99992 1.00339 1.00728 1.00919 1.02359 1.03304 1.03780 1.04162 1.05400 1.05682 1.06194 1.06798 1.07872 1.08413 1.08635 1.08909 1.10001 1.10175 1.11393 1.12376 1.13134 1.14916 1.15527 1.17002 1.17236 1.17712 1.19518 1.20749 1.22163 1.23372 1.24432 1.24846 1.26632 1.27428 1.27565 1.28619 1.30350 1.32368 1.33437 1.33926 1.35341 1.35759 1.36063 1.36703 1.37983 1.38583 1.39334 1.40311 1.40718 1.41819 1.42488 1.43256 1.44283 1.45577 1.46899 1.47457 1.48206 1.49736 1.52326 1.53973 1.56505 1.56966 1.58273 1.58900 1.59728 1.60284 1.61354 1.62302 1.64179 1.64575 1.65456 1.66939 1.68321 1.68853 1.69714 1.70110 1.71184 1.71889 1.73283 1.73570 1.74420 1.75236 1.75676 1.75842 1.77234 1.77593 1.78090 1.78777 1.79142 1.79535 1.79888 1.80592 1.81598 1.81653 1.82903 1.83476 1.83685 1.83721 1.84226 1.84692 1.85091 1.85771 1.86681 1.87495 1.87736 1.88465 1.88997 1.89379 1.89859 1.90667 1.91328 1.91511 1.91649 1.92345 1.93124 1.93381 1.94731 1.94809 1.95461 1.95931 1.96113 1.96673 1.97355 1.98037 1.98665 1.99840 2.01528 2.02320 2.02985 2.03262 2.04007 2.04624 2.05021 2.05524 2.06166 2.06341 2.07140 2.08114 2.08335 2.09223 2.09991 2.10296 2.10805 2.11254 2.12206 2.13151 2.13717 2.14568 2.15208 2.16093 2.16707 2.17756 2.18354 2.19712 2.21333 2.21967 2.22920 2.24269 2.24518 2.25256 2.26189 2.27148 2.27862 2.28402 2.29455 2.30916 2.31164 2.32400 2.32804 2.34013 2.34661 2.35287 2.35409 2.36470 2.37374 2.37910 2.38678 2.39210 2.40374 2.40720 2.41452 2.42307 2.42951 2.43132 2.43558 2.44516 2.44913 2.46056 2.47769 2.47838 2.49176 2.49648 2.50567 2.51151 2.51483 2.52115 2.53017 2.53838 2.55365 2.55921 2.56486 2.56973 2.57689 2.58396 2.59153 2.59636 2.59975 2.60189 2.60665 2.62009 2.62869 2.64218 2.65137 2.65823 2.66892 2.67294 2.67790 2.69246 2.69885 2.71146 2.71690 2.72348 2.72631 2.73375 2.73742 2.74175 2.74906 2.75563 2.77445 2.77739 2.77964 2.78878 2.79337 2.80054 2.80604 2.81390 2.81978 2.82593 2.83625 2.84326 2.85030 2.85744 2.86504 2.87519 2.87749 2.89024 2.89399 2.90227 2.92332 2.93457 2.93610 2.94716 2.96438 2.97349 2.97587 2.99155 2.99210 3.00060 3.00933 3.03391 3.03880 3.06058 3.08220 3.10280 3.12036 3.12621 3.13124 3.15387 3.18324 3.21279 3.21432 3.23278 3.25264 3.27803 3.28514 3.29281 3.30417 3.31481 3.32457 3.34414 3.38543 3.39556 3.41880 3.44108 3.44477 3.44983 3.45938 3.46317 3.47538 3.48265 3.48688 3.49321 3.51590 3.53496 3.54473 3.57903 3.59425 3.62504 3.77026 3.98077 4.02190 4.10286 4.12598 4.12991 4.17972 4.19636 4.21418 4.23233 4.28752 4.29918 4.35427 4.39541 4.41490 4.47204 4.48632 4.51984 4.52821 4.56895 4.58616 4.60047 4.62096 4.63058 4.71926 4.74035 4.78499 4.80688 4.85985 4.94644 4.98272 5.02341 5.04196 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 O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.548889 -0.539060 -0.567323 -0.650993 -0.576490 -0.625862 -0.678936 -0.597221 -0.055740 -0.069106 -0.123547 0.291799 0.112936 -0.171583 -0.156779 -0.159816 -0.060715 -0.043890 -0.340147 0.440865 -0.158201 -0.324279 -0.130052 -0.289603 0.583520 0.190653 0.259619 0.306046 -0.032413 -0.170770 -0.151847 0.528235 0.111304 0.096166 0.098624 0.107835 0.107387 0.106315 0.102388 0.107488 0.105122 0.116534 0.112338 0.112570 0.114233 0.116112 0.101784 0.115588 0.120746 0.115024 0.103564 0.120337 0.142411 0.284113 0.092825 0.089481 0.368253 0.341045 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.548889 -0.539060 -0.567323 -0.282739 -0.235445 -0.625862 -0.678936 -0.313108 -0.055740 0.042198 -0.027381 0.291799 0.211560 0.043639 0.051924 0.052794 -0.060715 0.072644 -0.001005 0.440865 0.059695 0.027080 -0.026488 -0.026855 0.583520 0.190653 0.259619 0.306046 -0.032413 -0.077945 -0.062366 0.528235 -1.00000 336.831 50.386 356.140 35.749 10.218 376.760 392.091 51.600 406.357 45.059 -2.473 440.114 -0.0009 -0.0005 0.0003 1.0268 4.2493 8.4142 14.4783 20.5445 26.4060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1027 19.7454 26.1798 40.0131 51.5090 69.8547 82.6544 100.8061 109.8604 118.5431 121.7164 149.4855 173.9309 197.1562 206.1438 226.2308 235.6062 237.6478 247.0486 263.5649 265.8830 285.1600 287.2477 303.6387 312.6546 327.4258 336.0810 358.4294 360.9166 363.7100 380.0528 392.7633 411.7736 431.6369 458.7777 470.0230 473.4156 490.3800 494.7731 496.8886 524.7834 540.8274 550.2763 566.8784 585.9026 590.8715 616.0123 616.5273 635.8616 640.2295 672.9363 695.4929 715.6851 719.0343 726.4747 735.1295 753.4375 756.5314 766.1339 795.9365 799.2090 813.7811 831.7196 836.8463 845.4890 860.1979 870.3967 899.4239 914.7836 929.1641 932.6571 942.5683 953.7674 955.4911 967.8014 988.9380 993.0511 1014.3465 1021.7561 1027.6517 1039.6364 1044.2031 1052.8495 1058.3521 1074.2313 1085.1536 1091.2752 1110.5527 1113.4789 1124.2739 1129.1470 1158.8485 1164.4304 1172.8333 1185.9827 1196.4389 1207.3436 1212.8834 1219.0675 1228.3872 1231.3303 1239.0032 1255.0791 1266.5979 1269.3069 1281.0040 1305.3051 1310.7139 1318.8769 1319.4748 1329.4562 1337.8916 1349.5321 1352.4718 1357.3873 1362.2087 1364.2168 1381.6254 1390.7046 1411.0733 1418.7639 1420.5695 1427.2816 1447.8134 1472.2733 1488.1492 1489.5199 1492.7338 1495.9694 1500.4927 1501.5180 1506.2399 1513.6169 1526.7225 1535.9876 1549.0184 1629.3400 1664.7476 1681.5978 1728.2752 1736.6444 1752.2539 2184.2903 3034.6850 3044.3197 3045.6465 3050.0364 3056.9685 3059.8181 3061.3897 3075.3391 3095.1981 3106.6156 3110.7255 3114.1010 3118.4877 3125.2794 3126.5282 3130.2737 3131.9986 3142.0130 3149.3774 3150.8286 3176.3394 3191.3444 3205.8854 3600.6568 3804.9177 6.9812 6.5635 6.0053 5.3533 8.2327 8.2995 4.9527 6.3011 5.1569 4.1670 9.4550 6.1077 3.7592 6.5898 3.0248 1.1924 2.9154 3.2519 1.7997 3.4310 3.2555 4.9854 2.6693 2.1248 3.0412 2.2323 1.7617 4.0465 4.2806 3.4551 3.4002 4.5513 4.1264 2.7752 4.4018 3.0945 3.3095 3.3337 1.6831 2.2668 4.5405 5.3364 3.5711 4.4214 3.6285 3.4537 3.8590 4.9970 4.9409 3.8615 4.7513 8.4184 2.5894 3.1935 2.4420 5.2397 2.5463 3.6576 5.2911 4.6327 2.4484 3.8521 3.2149 2.9130 2.5148 2.5987 2.5599 2.5769 2.0937 1.9701 4.1562 2.3185 1.4965 1.6660 2.5334 5.1889 2.1817 2.3519 1.6034 1.3896 2.5669 1.6273 1.9542 2.7304 2.7830 2.5009 1.0541 1.7528 1.5386 1.7354 2.1220 1.7654 1.6254 1.6318 2.0178 1.8894 2.5999 2.4040 1.8578 2.3579 1.4401 1.6266 1.9715 1.6508 3.0604 2.3274 1.7172 2.1883 1.4387 1.5072 2.1007 1.5289 2.0702 1.6120 1.8487 1.6226 3.5439 1.4423 1.4225 1.3836 1.3461 1.3544 1.8312 3.3927 1.0929 1.0932 1.0497 1.0863 1.0892 1.0507 2.1754 1.0709 1.0654 1.0838 2.4896 4.1041 7.1131 5.2803 7.2410 11.4895 3.6681 8.9851 1.1039 1.0814 1.0640 1.0404 1.0590 1.0523 1.0609 1.0585 1.0654 1.0983 1.0871 1.0888 1.1024 1.1027 1.1010 1.1027 1.0996 1.0962 1.0979 1.0880 1.1009 1.0894 1.0946 1.0920 1.0767 1.0663 0.0007 0.0015 0.0024 0.0050 0.0129 0.0239 0.0199 0.0377 0.0367 0.0345 0.0825 0.0804 0.0670 0.1509 0.0757 0.0360 0.0953 0.1082 0.0647 0.1404 0.1356 0.2389 0.1298 0.1154 0.1752 0.1410 0.1172 0.3063 0.3285 0.2693 0.2894 0.4137 0.4122 0.3046 0.5459 0.4028 0.4370 0.4723 0.2428 0.3298 0.7367 0.9196 0.6371 0.8371 0.7339 0.7104 0.8628 1.1191 1.1770 0.9326 1.2677 2.3992 0.7814 0.9728 0.7594 1.6683 0.8516 1.2334 1.8298 1.7292 0.9214 1.5030 1.3103 1.2019 1.0592 1.1329 1.1426 1.2282 1.0323 1.0021 2.1301 1.2136 0.8021 0.8962 1.3981 2.9900 1.2676 1.4258 0.9863 0.8646 1.6347 1.0454 1.2763 1.8019 1.8922 1.7351 0.7396 1.2737 1.1239 1.2924 1.5940 1.3969 1.2985 1.3225 1.6722 1.5935 2.2329 2.0836 1.6267 2.0963 1.2864 1.4712 1.8298 1.5603 2.9051 2.2502 1.7238 2.2150 1.4744 1.5460 2.1876 1.6124 2.2214 1.7373 2.0069 1.7740 3.8860 1.6222 1.6209 1.6232 1.5964 1.6103 2.1979 4.1901 1.3958 1.4264 1.3722 1.4262 1.4362 1.3938 2.8896 1.4314 1.4381 1.4884 3.4606 5.8021 11.1258 8.6219 12.0641 20.2198 6.5179 16.2543 3.1032 5.8674 5.8100 5.6861 5.8044 5.7940 5.8523 5.8451 5.9366 6.1992 6.1813 6.2075 6.2987 6.3184 6.3358 6.3510 6.3481 6.3353 6.3858 6.3579 6.4394 6.4758 6.5686 6.6126 8.2247 9.0950 1.4186 3.3626 2.2716 1.8620 2.9804 8.1769 7.4337 1.4466 5.2504 10.8748 0.7613 7.7957 2.4281 16.8477 6.1548 1.0039 2.8455 4.8432 0.8938 3.6952 1.5900 2.1416 2.5835 3.0840 8.1382 22.8838 70.6950 35.9980 61.3440 86.0540 4.4774 16.0866 12.0173 22.9044 10.0749 1.9177 2.2226 34.0884 99.0048 42.0019 9.7575 26.7136 2.1775 4.8037 6.8986 4.2355 11.1034 42.7048 2.0752 2.4524 29.3344 7.0126 6.3302 6.0870 4.5740 11.1664 59.9536 11.7943 0.6403 15.0132 3.2954 39.7475 29.8776 12.3966 36.1538 13.4697 5.7698 11.0566 0.8533 9.8170 12.3693 4.9643 1.8350 7.1802 43.5140 52.4154 3.2446 42.9192 13.3287 2.8120 51.9425 7.4828 12.0444 222.5168 68.5541 8.3565 114.6544 15.0105 20.2079 67.7155 23.9414 17.3718 33.8855 42.4493 30.4136 10.3267 11.8395 39.6335 101.6727 23.4098 18.4057 8.0838 15.4249 3.4341 202.8940 29.5687 22.4310 212.7796 34.1948 41.2645 13.6115 2.2087 21.2125 5.9763 50.6256 32.7918 257.5735 7.4848 23.1218 18.2764 7.0842 7.2186 14.6730 1144.7151 2.7995 0.4217 5.0492 21.3740 24.7325 2.9136 273.3299 4.5294 13.8250 10.9133 791.5680 41.2415 566.1253 244.7828 87.7753 474.0537 141.1906 370.1280 1411.5076 29.0878 12.9206 17.8989 58.5525 8.5061 91.7120 56.3429 36.9459 21.7577 105.1635 42.6556 20.3033 53.0269 28.9001 34.8055 27.1336 49.4496 47.0283 27.1763 22.7632 19.2959 24.5881 13.9160 55.7623 106.2741 -0.06 -0.12 0.03 -0.01 0.19 -0.02 -0.14 -0.01 0.10 0.07 -0.04 -0.01 -0.14 0.11 0.06 0.17 -0.06 -0.06 0.19 -0.09 -0.06 -0.07 0.04 0.04 0.00 0.02 -0.02 -0.02 -0.00 -0.00 0.04 -0.10 -0.04 -0.03 -0.10 0.01 -0.02 -0.09 0.00 0.06 -0.02 -0.06 -0.04 -0.02 0.02 0.04 -0.13 -0.04 0.01 0.04 -0.02 0.00 0.11 -0.02 -0.05 -0.15 0.03 -0.01 0.13 -0.02 -0.03 0.02 0.01 0.08 0.03 -0.08 -0.00 0.16 -0.02 -0.10 0.02 0.06 -0.10 0.01 0.07 -0.04 0.03 0.03 0.03 -0.01 0.00 -0.07 0.07 0.04 0.07 -0.01 -0.02 -0.04 0.06 0.02 0.03 0.02 -0.00 0.15 -0.06 -0.05 -0.07 0.01 0.04 0.07 -0.14 -0.06 -0.04 -0.11 0.02 0.10 -0.01 -0.09 0.07 -0.00 -0.07 -0.09 -0.00 0.05 -0.03 0.00 0.01 0.04 -0.19 -0.03 0.08 -0.11 -0.07 0.01 0.13 -0.03 -0.04 -0.21 0.02 -0.10 -0.15 0.06 -0.02 -0.14 0.01 -0.01 0.05 -0.01 -0.01 -0.05 -0.00 0.09 0.07 -0.09 0.09 -0.03 -0.09 0.11 0.05 -0.10 -0.00 0.22 -0.03 -0.12 -0.01 0.10 -0.13 0.09 0.06 -0.03 0.05 0.02 -0.07 0.09 0.03 0.06 0.02 -0.02 0.13 -0.07 -0.03 -0.16 0.13 0.07 -0.02 -0.01 -0.02 0.00 0.02 0.11 -0.03 -0.06 0.07 -0.16 -0.05 0.01 0.18 -0.02 0.13 -0.00 0.02 -0.17 -0.18 -0.01 -0.11 -0.03 -0.05 0.12 0.03 0.05 -0.02 -0.01 0.01 0.01 0.00 0.02 -0.11 0.01 0.03 -0.06 -0.04 -0.03 -0.02 0.03 0.05 -0.09 0.04 0.07 -0.02 -0.04 -0.03 -0.09 -0.02 -0.01 0.04 0.06 0.09 0.01 0.02 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