Gaussian 16 GINC-EXP-3-22 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 9-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FOpt # opt=calcfc freq rb3lyp/genecp scrf=(smd,solvent=ethylethanoate) em=gd3 692.0453000000003 -2 1 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;63;35;2;4;7;8;9;10;11;12;13;14;62;64;65;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:65nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2,2.9884,-1.0032;1.0112,3.2029,-.5299;1.4339,1.171,-.8533;-1.0603,3.8711,-1.1104;-1.4957,.4135,-.4672;-2.4314,-1.4355,.8096;-.6769,-2.4873,.5801;-3.1139,-2.2045,-.9872;-4.1645,-.34,1.0125;-1.6631,-.5149,2.5098;-2.1852,-.5103,-2.1813;.2318,-.7522,-.5534;-3.3071,1.3428,-.2316;-.8617,1.2392,1.3127;-4.2366,.7974,.4589;-1.0619,.5957,2.4029;.2714,-1.9256,-.0447;-2.847,-1.5987,-2.0711;-.4918,1.2125,3.654;-1.0889,.9292,4.5238;.5269,.8299,3.7945;-.4421,2.2994,3.559;1.5698,-2.6772,-.184;2.0936,-2.3728,-1.0927;2.2042,-2.444,.6795;1.382,-3.7533,-.1932;-3.3779,-2.1884,-3.3528;-4.2887,-1.6462,-3.635;-2.6482,-2.0643,-4.1572;-3.6222,-3.2439,-3.2172;-5.5014,1.5982,.6133;-5.278,2.5163,1.168;-5.8737,1.8888,-.3742;-6.2589,1.0204,1.1456;-.6378,1.8185,-1.5167;1.9559,2.074,-.5198;3.092,2.3882,-1.4833;2.4394,1.8781,.9094;4.1338,1.259,-1.4422;3.552,3.3411,-1.1895;2.6942,2.5109,-2.4976;3.4809,.7515,.9559;2.8795,2.8199,1.264;1.5841,1.6458,1.5499;4.6593,1.0162,-.0088;4.9697,1.4993,-2.1092;3.6798,.3346,-1.8247;3.857,.6323,1.9788;2.9935,-.1939,.6849;5.1475,1.9443,.3207;5.6923,-.0955,.0398;7.0031,.1628,.4635;5.3633,-1.4091,-.3335;7.959,-.8558,.5155;7.2781,1.174,.7562;6.3136,-2.4301,-.283;4.3543,-1.637,-.6668;7.6174,-2.1574,.1423;8.9697,-.6305,.847;6.0364,-3.4397,-.5765;8.3583,-2.9517,.1816;-3.238,-3.0292,1.9101;-3.7305,-4.0024,2.5821;-4.3656,-3.724,3.6832;-3.9708,-5.1144,1.9504; g16 Output=R_71_EtSolvent_carbonate.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/genecp scrf=(smd,solvent=ethylethanoate) em=g 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=118,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 62 63 63 2 4 35 36 36 6 11 12 13 14 35 7 8 9 10 62 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 63 64 65 1.318 1.2372 1.3505 1.4721 1.095 2.434 2.0656 2.0858 2.0494 2.062 1.9523 2.0585 2.0702 2.0603 2.0805 2.098 1.2669 1.2701 1.267 1.2674 1.2786 1.2795 1.2799 1.2816 1.5049 1.5069 1.5067 1.5074 1.0924 1.0972 1.0922 1.0921 1.0965 1.0924 1.0969 1.0931 1.0919 1.0956 1.0946 1.0914 1.5224 1.5215 1.537 1.0981 1.0963 1.5351 1.0984 1.0934 1.5459 1.0961 1.0986 1.5457 1.0963 1.0976 1.0992 1.5184 1.4016 1.4048 1.3978 1.088 1.3957 1.0868 1.3965 1.0872 1.3983 1.0873 1.0869 1.2811 1.3013 1.3013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 2 3 3 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 62 62 64 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 63 63 63 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 5 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 64 65 65 123.638 125.1304 111.0826 117.8607 88.1236 85.1561 86.8111 88.2589 89.5532 90.1795 91.2847 90.2785 90.9167 89.4819 97.1156 92.3337 90.1153 87.343 88.3454 87.1678 89.6813 90.1409 89.8847 90.3247 92.657 89.7057 91.6546 92.8322 117.7985 119.6201 118.8284 119.6009 118.8145 121.4422 120.7076 119.0209 125.231 118.7344 116.0339 125.8616 117.9092 116.2076 125.4199 117.9981 116.5691 126.0388 117.7109 116.236 110.373 108.3518 110.6298 108.3666 110.6262 108.4122 110.5606 108.6454 110.1192 108.5759 110.4866 108.3898 108.5303 110.2551 110.5729 107.9914 108.9057 110.5131 109.0582 109.5454 110.5882 107.6774 109.7707 110.1437 124.155 108.931 108.4357 108.003 109.4655 109.3525 112.5787 109.7081 108.807 109.7463 110.267 110.6642 107.6037 109.7881 108.6766 109.2107 110.3392 110.9206 107.8503 111.7531 109.8515 109.1979 109.8434 109.3378 106.7235 111.8791 109.9216 108.8648 109.8443 109.3885 106.8038 110.2725 107.2407 112.0803 107.224 111.9183 107.8415 120.7344 121.1204 118.145 121.0991 119.2684 119.6325 120.9958 119.6714 119.3329 120.1287 119.74 120.1314 120.2114 119.7257 120.0628 119.4199 120.3116 120.2684 117.9682 117.7424 120.2269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 6 11 12 5 7 8 6 6 11 12 5 7 8 6 5 5 5 6 6 6 62 5 5 5 6 6 6 62 35 14 13 62 9 10 63 35 14 13 62 9 10 63 11 6 6 7 5 5 34 11 6 6 7 5 5 34 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.4084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3825 171.9673 180.0 178.4608 174.5108 180.0001 183.925 180.1376 180.0051 180.0 180.0776 180.1891 180.0001 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 4 35 2 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 12 13 14 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 7 8 8 9 9 10 10 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 3 3 3 38 38 38 2 2 2 3 3 3 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 63 63 63 63 63 63 63 63 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 36 36 5 5 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 1 1 1 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 64 65 64 65 64 65 64 65 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -177.0548 -1.8913 90.4119 -93.9026 -4.8195 114.2379 -123.4935 87.9089 -1.7667 -92.1687 178.0442 -1.8016 -91.4772 178.1209 88.3338 178.1933 88.5177 -1.8843 -91.6713 -92.2287 178.0957 87.6937 -2.0934 2.2334 87.4014 -84.5701 178.3084 2.576 -85.5788 90.805 -176.8565 2.7661 90.8769 -85.5189 -177.806 2.9297 -82.2156 89.7551 -173.1444 164.8344 -105.5921 74.493 -15.276 1.7546 89.0969 -85.4134 -178.2454 1.9657 -88.1645 90.2943 -178.0343 1.7373 -85.5951 88.9124 -178.2627 2.0543 92.1628 -86.3036 -177.9457 134.6439 -67.941 -135.6805 21.7346 -45.2785 112.1366 44.5085 -158.0763 -0.2171 178.4288 -0.7863 -179.3523 -0.0692 -179.747 -0.3317 -178.5664 -1.3791 177.2056 -2.0388 179.298 -2.2844 177.4011 -2.2353 176.026 115.929 -126.4543 -4.8721 -63.7781 53.8386 175.4208 -30.1003 88.4103 -152.8744 151.4943 -89.9952 28.7202 151.7087 -89.2367 29.3312 -29.525 89.5295 -151.9026 99.1148 -142.7907 -20.2792 -79.5925 38.502 161.0135 177.1274 56.4172 -61.0797 -64.1525 175.1373 57.6405 57.6918 -63.0184 179.4848 -177.2759 -56.5094 60.9058 64.3191 -174.9144 -57.4992 -57.5892 63.1773 -179.4075 -55.8734 -178.0566 65.2215 63.9489 -58.2343 -174.9561 -177.1154 60.7013 -56.0205 55.6833 178.0026 -65.3316 -64.0736 58.2456 174.9115 176.4745 -61.2062 55.4596 54.7714 -61.6607 -179.8299 176.9592 60.5272 -57.642 -66.2423 177.3256 59.1565 -54.6936 61.7489 179.8156 -177.057 -60.6145 57.4522 66.0174 -177.5401 -59.4734 118.2651 -61.9171 -117.2448 62.573 0.4532 -179.7289 179.7763 -0.2186 -0.0469 179.9582 -179.7514 0.2298 0.071 -179.9477 0.0011 179.9562 179.996 -0.049 -0.0495 179.9843 179.9692 0.0031 0.0219 179.994 -179.933 0.0391 0.002 -179.9701 179.9681 -0.0041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 81 out of a maximum of 390 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00035 0.00063 0.00079 0.00109 0.00248 0.00278 0.00349 0.00513 0.00563 0.00589 0.00698 0.00778 0.00831 0.00957 0.01083 0.01118 0.01160 0.01213 0.01634 0.01675 0.01726 0.01759 0.01761 0.02118 0.02201 0.02419 0.02473 0.02665 0.02775 0.02866 0.02981 0.03231 0.03380 0.03500 0.03692 0.03947 0.03973 0.03974 0.04007 0.04108 0.04178 0.04218 0.04431 0.04469 0.04578 0.05019 0.05083 0.05182 0.05554 0.05628 0.05663 0.05712 0.05722 0.05810 0.05872 0.05927 0.05949 0.05999 0.06152 0.06208 0.06384 0.06510 0.06832 0.07042 0.07235 0.07376 0.07494 0.07765 0.07867 0.07943 0.08269 0.08561 0.08765 0.09447 0.09541 0.09929 0.09996 0.10383 0.10860 0.11042 0.11230 0.11582 0.11757 0.11872 0.11993 0.12263 0.12399 0.12486 0.12692 0.12838 0.12849 0.12861 0.12890 0.13118 0.13212 0.13720 0.14141 0.14266 0.14354 0.14418 0.14463 0.14567 0.14731 0.15344 0.16163 0.17323 0.18174 0.18667 0.19088 0.19232 0.19441 0.19861 0.20073 0.20639 0.20769 0.21028 0.21106 0.21724 0.21935 0.22067 0.22306 0.22689 0.22984 0.23658 0.23900 0.25009 0.25410 0.26057 0.28144 0.28380 0.28430 0.29559 0.30716 0.30948 0.31101 0.31321 0.31752 0.32093 0.32783 0.32881 0.33017 0.33149 0.33239 0.33646 0.33846 0.33925 0.34008 0.34106 0.34213 0.34342 0.34409 0.34696 0.34790 0.34909 0.34948 0.35041 0.35271 0.35310 0.35361 0.35525 0.35673 0.35785 0.35943 0.35973 0.36163 0.36470 0.40345 0.41655 0.42032 0.42891 0.46485 0.46983 0.47142 0.48711 0.50068 0.50479 0.50979 0.51440 0.52711 0.55285 0.56690 0.60131 0.60850 0.62117 0.68412 0.79812 0.92133 2.22712 -2.33406316e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 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 2.61891 2.36770 2.48551 2.71151 2.05900 4.78856 3.94085 3.99339 3.90678 3.95591 3.85760 3.90664 3.98000 3.96369 3.91587 3.86669 2.40235 2.39554 2.39154 2.39451 2.40698 2.40250 2.41491 2.40768 2.86188 2.86226 2.86338 2.86274 2.06607 2.07254 2.06371 2.06239 2.07091 2.06797 2.07335 2.06454 2.06619 2.06521 2.07350 2.06524 2.89112 2.88356 2.90044 2.07766 2.07039 2.89936 2.07778 2.06880 2.92232 2.07409 2.07203 2.92088 2.07379 2.07693 2.07840 2.86897 2.64944 2.65537 2.64176 2.05639 2.63762 2.05369 2.63910 2.05516 2.64252 2.05476 2.05435 2.56937 2.36332 2.38962 2.02164 2.18733 2.07421 2.09650 1.55078 1.44773 1.55995 1.45924 1.52204 1.57324 1.66490 1.65680 1.55344 1.51282 1.72509 1.61477 1.57090 1.46579 1.45828 1.54883 1.54381 1.55858 1.62553 1.56044 1.45564 1.60602 1.62012 1.81497 2.04376 2.13451 2.13770 2.04723 2.05529 2.13869 2.04613 2.12837 2.22017 2.03455 2.02806 2.21765 2.02795 2.03738 2.21719 2.02051 2.04546 2.21562 2.03234 2.03483 1.91866 1.90058 1.93437 1.88494 1.92646 1.89783 1.93873 1.91159 1.90974 1.90504 1.92083 1.87685 1.89520 1.93502 1.92533 1.89509 1.88447 1.92746 1.93276 1.89770 1.92292 1.89273 1.92790 1.88876 2.36098 1.92171 1.94949 1.85795 1.90000 1.90160 1.93248 1.92248 1.90165 1.91051 1.92702 1.92314 1.87836 1.93039 1.90094 1.90646 1.92171 1.93241 1.87069 1.95629 1.92929 1.89903 1.91445 1.89894 1.86317 1.94551 1.92909 1.90194 1.91584 1.90805 1.86135 1.92188 1.87366 1.94585 1.87086 1.96579 1.88142 2.10892 2.11478 2.05935 2.11542 2.08028 2.08749 2.11311 2.08843 2.08164 2.09658 2.08976 2.09685 2.09860 2.08825 2.09634 2.08331 2.10051 2.09937 2.10574 1.94125 2.23618 3.21568 3.01002 3.00768 3.19643 3.02918 3.01463 2.43401 3.28591 3.19605 3.18559 3.36350 3.11587 3.18096 3.90046 -2.39076 0.75388 0.47015 -2.66831 -1.00500 1.10819 -3.06367 1.49466 -0.04898 -1.62121 3.05324 -0.02947 -1.57312 3.13785 1.52911 3.06812 1.52448 -0.04775 -1.65649 -1.70139 3.03815 1.46592 -0.14281 0.06492 1.51346 -1.49498 3.06219 0.09021 -1.46643 1.53744 -3.13230 0.05819 1.60894 -1.40149 -3.00783 0.15488 -1.28188 1.72124 -2.83903 -3.09008 -1.56991 1.60514 0.08622 -0.01642 1.44933 -1.56525 2.90326 0.05321 -1.52053 1.51196 3.13361 0.05622 -1.41007 1.60092 -2.86505 0.18710 1.75827 -1.27030 -2.90075 2.16397 -0.94991 -2.51406 0.65524 -0.99087 2.17843 0.62958 -2.48431 0.09785 -3.05224 -0.01796 -3.12796 -0.02819 3.08159 -0.12679 3.03753 -0.04442 3.06555 -0.14144 3.00875 -0.03279 3.14051 -0.05436 3.06440 2.68677 -1.51853 0.54868 -0.48306 1.59482 -2.62114 -0.64614 1.41568 -2.78059 2.51576 -1.70561 0.38131 2.91750 -1.26001 0.79328 -0.23172 1.87397 -2.35593 1.42432 -2.77830 -0.63758 -1.68904 0.39152 2.53224 3.08015 0.96389 -1.08590 -1.07728 3.08965 1.03985 1.01276 -1.10350 3.12989 3.13790 -1.03110 1.00679 1.06599 -3.10301 -1.06511 -1.02309 1.09110 3.12899 -0.98295 -3.12459 1.11794 1.11809 -1.02355 -3.06420 -3.09254 1.04901 -0.99164 0.99369 3.12943 -1.11370 -1.10814 1.02760 3.06765 3.10950 -1.03794 1.00212 0.94695 -1.08417 -3.14105 3.09698 1.06586 -0.99102 -1.15400 3.09807 1.04119 -0.94645 1.08642 -3.13029 -3.08980 -1.05693 1.00955 1.15736 -3.09296 -1.02648 1.95693 -1.16619 -2.15555 1.00452 -0.09527 3.06480 -3.12326 0.01718 0.00043 3.14087 3.12296 -0.02310 -0.00067 3.13645 0.00049 -3.14104 -3.13994 0.00171 -0.00003 3.14139 -3.13716 0.00425 -0.00119 3.14141 3.14035 -0.00023 0.00096 3.14154 -3.14045 0.00013 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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0.94695 -1.08417 -3.14105 3.09697 1.06585 -0.99102 -1.15401 3.09806 1.04118 -0.94646 1.08640 -3.13030 -3.08981 -1.05695 1.00953 1.15734 -3.09297 -1.02649 1.95698 -1.16614 -2.15549 1.00457 -0.09522 3.06484 -3.12326 0.01717 0.00044 3.14087 3.12296 -0.02311 -0.00067 3.13644 0.00049 -3.14105 -3.13994 0.00171 -0.00003 3.14139 -3.13716 0.00426 -0.00120 3.14141 3.14034 -0.00023 0.00097 3.14155 -3.14045 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001194 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.561531e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 62 63 63 2 4 35 36 36 6 11 12 13 14 35 7 8 9 10 62 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 63 64 65 1.3859 1.2529 1.3153 1.4349 1.0896 2.534 2.0854 2.1132 2.0674 2.0934 2.0414 2.0673 2.1061 2.0975 2.0722 2.0462 1.2713 1.2677 1.2655 1.2671 1.2737 1.2713 1.2779 1.2741 1.5144 1.5146 1.5152 1.5149 1.0933 1.0967 1.0921 1.0914 1.0959 1.0943 1.0972 1.0925 1.0934 1.0929 1.0972 1.0929 1.5299 1.5259 1.5348 1.0994 1.0956 1.5343 1.0995 1.0948 1.5464 1.0976 1.0965 1.5457 1.0974 1.0991 1.0998 1.5182 1.402 1.4052 1.398 1.0882 1.3958 1.0868 1.3966 1.0875 1.3984 1.0873 1.0871 1.3596 1.2506 1.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 2 3 3 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 62 62 64 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 63 63 63 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 5 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 64 65 65 115.8317 125.3247 118.8434 120.1208 88.8531 82.9488 89.3784 83.6085 87.2062 90.14 95.3917 94.9279 89.0053 86.6783 98.8404 92.5193 90.006 83.9839 83.5532 88.7416 88.4536 89.3002 93.136 89.4066 83.4018 92.0183 92.8259 103.99 117.0989 122.2987 122.4811 117.2974 117.7594 122.5377 117.2346 121.9464 127.2063 116.5711 116.1995 127.0619 116.1931 116.7331 127.0354 115.7666 117.1963 126.9457 116.4445 116.587 109.9312 108.8952 110.8315 107.999 110.3782 108.7375 111.0808 109.526 109.42 109.1508 110.0554 107.5354 108.5868 110.8682 110.3134 108.5807 107.9719 110.4356 110.7389 108.73 110.1751 108.4457 110.4608 108.2182 135.274 110.1061 111.6978 106.4524 108.8619 108.9535 110.7228 110.15 108.9564 109.4644 110.4102 110.1876 107.6221 110.6034 108.9161 109.232 110.1057 110.7188 107.1828 112.0869 110.5403 108.8066 109.6898 108.8011 106.7519 111.4694 110.5286 108.9732 109.7695 109.323 106.6476 110.1154 107.3527 111.4888 107.1922 112.6317 107.7975 120.832 121.1679 117.9919 121.2046 119.191 119.6043 121.0724 119.6581 119.269 120.1253 119.7342 120.1406 120.241 119.6478 120.1113 119.3648 120.3501 120.2851 120.6501 111.2254 128.1238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 6 11 12 5 7 8 6 6 11 12 5 7 8 5 5 5 6 6 6 62 5 5 5 6 6 6 35 14 13 62 9 10 63 35 14 13 62 9 10 11 6 6 7 5 5 34 11 6 6 7 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 184.2448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4615 172.3272 183.142 173.5592 172.7254 139.4587 188.2689 183.1204 182.5211 192.7144 178.5262 182.2558 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 4 35 2 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 12 13 14 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 7 8 8 9 9 10 10 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 3 3 3 38 38 38 2 2 2 3 3 3 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 63 63 63 63 63 63 63 63 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 36 36 5 5 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 1 1 1 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 64 65 64 65 64 65 64 65 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 -136.9807 43.1942 26.9374 -152.8828 -57.5821 63.4944 -175.5352 85.6379 -2.8065 -92.8883 174.9378 -1.6885 -90.1329 179.7853 87.6114 175.7904 87.346 -2.7358 -94.9097 -97.4826 174.0731 83.9913 -8.1827 3.7196 86.7149 -85.6559 175.4507 5.1687 -84.0201 88.089 -179.4678 3.3341 92.1856 -80.2995 -172.3358 8.8737 -73.4463 98.6197 -162.6643 -177.0486 -89.9493 91.9679 4.9402 -0.9409 83.0406 -89.6823 166.3447 3.0489 -87.1202 86.6288 179.5425 3.2212 -80.7913 91.7258 -164.1552 10.7203 100.7417 -72.7826 -166.2007 123.9866 -54.426 -144.0451 37.5423 -56.7727 124.8146 36.0724 -142.3402 5.6062 -174.8804 -1.0288 -179.2191 -1.6154 176.5621 -7.2648 174.0376 -2.5449 175.6431 -8.1041 172.3886 -1.8786 179.938 -3.1143 175.5772 153.9405 -87.0056 31.4372 -27.6772 91.3767 -150.1804 -37.021 81.1123 -159.3161 144.1426 -97.7241 21.8475 167.1604 -72.193 45.4518 -13.2763 107.3703 -134.9849 81.6078 -159.1847 -36.5305 -96.7749 22.4326 145.0869 176.4797 55.2271 -62.2176 -61.7237 177.0237 59.579 58.0267 -63.226 179.3293 179.7882 -59.0779 57.6848 61.0768 -177.7893 -61.0266 -58.6187 62.5152 179.278 -56.3191 -179.026 64.0533 64.0616 -58.6453 -175.566 -177.1893 60.1038 -56.8169 56.9342 179.3033 -63.8101 -63.492 58.8772 175.7637 178.1613 -59.4695 57.417 54.2561 -62.1181 -179.9687 177.4437 61.0694 -56.7812 -66.1195 177.5063 59.6557 -54.2277 62.2471 -179.3522 -177.0326 -60.5578 57.8428 66.3116 -177.2136 -58.8129 112.124 -66.8177 -123.5036 57.5547 -5.4585 175.5998 -178.9497 0.9842 0.0248 179.9587 178.9327 -1.3236 -0.0382 179.7055 0.0283 -179.9685 -179.9053 0.0979 -0.0015 179.9882 -179.7462 0.2435 -0.0682 179.9897 179.9286 -0.0135 0.055 179.9971 -179.9346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 6 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No 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0.1248377 0.0598458 0.0508010 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 192 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.34D+00 1.72D+00. AX will form 72 AO Fock derivatives at one time. 192 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 1.48D+01 7.25D-01. 192 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.84D-01 6.49D-02. 192 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 3.07D-03 9.38D-03. 192 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 1.19D-05 3.83D-04. 173 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 2.17D-08 1.27D-05. 72 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 2.86D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 3.40D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.72D-15 Solved reduced A of dimension 1208 with 198 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 6 8 1 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 6 8 8 -0.036447073 -0.032510078 -0.024854633 0.025545048 0.002681854 0.009891242 -0.000370083 0.001844039 0.000816145 0.003771384 0.030476918 0.009152363 -0.006837322 -0.015219731 0.012289166 0.002244617 0.003881008 0.001155770 0.008535739 -0.000275502 -0.003378592 -0.001447628 0.000003115 -0.008614191 -0.005573793 0.005775027 -0.000594417 0.004023262 0.005272441 0.003029332 -0.003516319 -0.004623633 -0.004039749 0.006339802 -0.005990387 0.000445002 -0.008468407 0.002963385 0.001819536 0.001193773 -0.000190709 0.007397079 0.010694225 -0.003820470 -0.002955419 -0.003177588 -0.002294166 -0.008975784 -0.007461493 0.007016975 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31 35 36 37 38 39 42 45 51 52 53 54 56 58 62 63 64 65 C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C O C O O 0.674779 -0.468746 -0.497370 0.530134 0.450377 -0.491595 -0.493928 -0.492472 -0.489477 -0.502249 -0.506900 -0.504832 -0.506642 0.660154 0.658483 0.660835 0.658819 0.011870 0.013594 0.009936 0.017222 -0.553752 0.317942 0.009170 0.011809 0.006624 0.002182 -0.039134 0.170812 -0.075987 -0.051105 -0.007551 -0.009220 -0.011137 -0.481324 0.539622 -0.614666 -0.606277 -2.00000 -19.11474 -19.11353 -19.11263 -19.11195 -19.11167 -19.10881 -19.10861 -19.10771 -19.10187 -19.05930 -19.04227 -19.00712 -18.99519 -14.26315 -10.27300 -10.26962 -10.26867 -10.26844 -10.23633 -10.20953 -10.17847 -10.16567 -10.16183 -10.16112 -10.16017 -10.15839 -10.15730 -10.15642 -10.14713 -10.14524 -10.14518 -10.14379 -10.14334 -10.14240 -10.13559 -10.13192 -3.09542 -3.08987 -1.90056 -1.89536 -1.89313 -1.89107 -1.88956 -1.87499 -1.03839 -1.03352 -1.03178 -1.03072 -1.00957 -0.96731 -0.95266 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0.76556 0.77112 0.77709 0.78477 0.79409 0.79635 0.79886 0.81364 0.81901 0.83325 0.83434 0.83882 0.84907 0.85507 0.85603 0.86078 0.86378 0.86561 0.87344 0.87938 0.88169 0.88860 0.89130 0.89695 0.90238 0.90517 0.90701 0.91056 0.91478 0.92638 0.92939 0.93360 0.93662 0.94201 0.94516 0.94765 0.95448 0.95796 0.96601 0.96961 0.97423 0.97794 0.98443 0.99209 0.99794 1.00164 1.00455 1.00986 1.01524 1.01695 1.02352 1.03344 1.03672 1.04278 1.05274 1.05844 1.06215 1.06914 1.07577 1.08373 1.09506 1.09849 1.10685 1.11182 1.11718 1.11850 1.12471 1.12990 1.13193 1.13600 1.13948 1.14473 1.15008 1.15746 1.16066 1.17319 1.18098 1.18289 1.18818 1.19452 1.20520 1.20677 1.21265 1.22453 1.23155 1.23424 1.23660 1.24979 1.25465 1.26185 1.26777 1.28149 1.28615 1.29995 1.30552 1.31602 1.33519 1.34605 1.35342 1.36708 1.37123 1.38295 1.39231 1.39537 1.40879 1.42395 1.42662 1.43091 1.44731 1.45559 1.45698 1.45956 1.46504 1.47222 1.47570 1.48281 1.49312 1.50189 1.50353 1.51332 1.51517 1.52113 1.53405 1.53861 1.54578 1.55897 1.57073 1.57599 1.58068 1.59228 1.59888 1.61822 1.63065 1.63571 1.65125 1.69037 1.70083 1.70335 1.71202 1.72356 1.72850 1.73489 1.74423 1.75926 1.76203 1.77246 1.78291 1.79128 1.79656 1.79931 1.80212 1.80492 1.80856 1.81515 1.82435 1.82540 1.82846 1.83975 1.84420 1.84824 1.85303 1.85453 1.86359 1.86886 1.88375 1.89047 1.89478 1.89848 1.90527 1.90711 1.91043 1.91541 1.91703 1.92591 1.93256 1.93798 1.94392 1.94599 1.94732 1.95187 1.95451 1.95666 1.96621 1.97362 1.97699 1.98028 1.98636 1.99471 2.00409 2.00613 2.01003 2.01711 2.02251 2.02464 2.03315 2.04203 2.04514 2.04735 2.06009 2.06453 2.06860 2.07033 2.08481 2.08835 2.09041 2.09846 2.10228 2.10722 2.12295 2.12827 2.13799 2.15117 2.16055 2.16514 2.16797 2.16857 2.17334 2.18162 2.18234 2.19493 2.19772 2.20122 2.20932 2.21202 2.22155 2.22910 2.23272 2.23969 2.25034 2.25483 2.25881 2.26964 2.27841 2.28887 2.29485 2.29860 2.30866 2.31624 2.32477 2.33519 2.33562 2.35043 2.35824 2.36238 2.38171 2.39739 2.40251 2.41955 2.45843 2.46257 2.46531 2.48194 2.48662 2.49277 2.49575 2.50033 2.50196 2.50843 2.51238 2.52389 2.55371 2.57433 2.60740 2.63465 2.64851 2.66184 2.68710 2.68874 2.69965 2.70171 2.71188 2.71718 2.72528 2.73481 2.75121 2.76137 2.77450 2.77531 2.78920 2.80494 2.82633 2.82692 2.83242 2.83616 2.83769 2.85100 2.85387 2.86106 2.86746 2.95505 2.95785 2.98825 2.99436 2.99660 3.00631 3.02204 3.03011 3.03297 3.04095 3.04551 3.05252 3.08277 3.10620 3.12675 3.12988 3.13448 3.14497 3.16117 3.17105 3.24017 3.24206 3.43415 7.32594 9.77098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H O C O O 0.584767 -0.505017 0.174395 -0.535240 0.417778 0.541681 -0.502247 -0.485565 -0.475592 -0.485034 -0.504248 -0.488231 -0.510982 -0.493563 0.654950 0.653248 0.655126 0.652529 -0.550903 0.189238 0.190394 0.183525 -0.553610 0.183932 0.192845 0.188129 -0.544924 0.193552 0.179405 0.183213 -0.546607 0.180273 0.191682 0.187211 -0.466866 0.163814 -0.288628 -0.297825 -0.289663 0.123532 0.160445 -0.285828 0.125912 0.148896 -0.166308 0.132198 0.154165 0.134543 0.147415 0.126848 0.171871 -0.216230 -0.212575 -0.150764 0.139856 -0.155522 0.161028 -0.154916 0.142226 0.148020 0.142476 -0.515094 0.631457 -0.562722 -0.587873 -2.00000 0.000 0.000 0.000 0.000 0.000 0.000 2975.618 -3526.143 5618.724 841.109 -1177.515 776.162 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 18.2587 -3.3929 3.7761 18.9513 -307.7406 -401.9459 -257.6144 75.5937 -16.7857 24.9019 14.6930 -79.5123 64.8193 75.5937 -16.7857 24.9019 -43.7133 34.7770 43.4504 202.0495 -277.4158 77.9043 -73.7141 -33.5905 68.3283 -65.2619 -18078.7084 -9448.7203 -3427.4695 923.2370 -198.9178 1316.0625 301.3744 -190.8831 82.2479 -5093.9808 -3782.5314 -1877.8468 313.5795 -154.1806 93.0471 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Gaussian 16 GINC-EXP-3-22 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 692.0453000000003 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NMR incorrect structure lowlevel theory Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 62 63 63 2 4 35 36 36 6 11 12 13 14 35 7 8 9 10 62 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 63 64 65 1.3859 1.2529 1.3153 1.4349 1.0896 2.534 2.0854 2.1132 2.0674 2.0934 2.0414 2.0673 2.1061 2.0975 2.0722 2.0462 1.2713 1.2677 1.2655 1.2671 1.2737 1.2713 1.2779 1.2741 1.5144 1.5146 1.5152 1.5149 1.0933 1.0967 1.0921 1.0914 1.0959 1.0943 1.0972 1.0925 1.0934 1.0929 1.0972 1.0929 1.5299 1.5259 1.5348 1.0994 1.0956 1.5343 1.0995 1.0948 1.5464 1.0976 1.0965 1.5457 1.0974 1.0991 1.0998 1.5182 1.402 1.4052 1.398 1.0882 1.3958 1.0868 1.3966 1.0875 1.3984 1.0873 1.0871 1.3596 1.2506 1.2645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 2 3 3 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 62 62 64 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 63 63 63 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 5 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 64 65 65 115.8317 125.3247 118.8434 120.1208 88.8531 82.9488 89.3784 83.6085 87.2062 90.14 95.3917 94.9279 89.0053 86.6783 98.8404 92.5193 90.006 83.9839 83.5532 88.7416 88.4536 89.3002 93.136 89.4066 83.4018 92.0183 92.8259 103.99 117.0989 122.2987 122.4811 117.2974 117.7594 122.5377 117.2346 121.9464 127.2063 116.5711 116.1995 127.0619 116.1931 116.7331 127.0354 115.7666 117.1963 126.9457 116.4445 116.587 109.9312 108.8952 110.8315 107.999 110.3782 108.7375 111.0808 109.526 109.42 109.1508 110.0554 107.5354 108.5868 110.8682 110.3134 108.5807 107.9719 110.4356 110.7389 108.73 110.1751 108.4457 110.4608 108.2182 135.274 110.1061 111.6978 106.4524 108.8619 108.9535 110.7228 110.15 108.9564 109.4644 110.4102 110.1876 107.6221 110.6034 108.9161 109.232 110.1057 110.7188 107.1828 112.0869 110.5403 108.8066 109.6898 108.8011 106.7519 111.4694 110.5286 108.9732 109.7695 109.323 106.6476 110.1154 107.3527 111.4888 107.1922 112.6317 107.7975 120.832 121.1679 117.9919 121.2046 119.191 119.6043 121.0724 119.6581 119.269 120.1253 119.7342 120.1406 120.241 119.6478 120.1113 119.3648 120.3501 120.2851 120.6501 111.2254 128.1238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 6 11 12 5 7 8 6 6 11 12 5 7 8 6 5 5 5 6 6 6 62 5 5 5 6 6 6 62 35 14 13 62 9 10 63 35 14 13 62 9 10 63 11 6 6 7 5 5 34 11 6 6 7 5 5 34 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 184.2448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4615 172.3272 183.142 173.5592 172.7254 139.4587 188.2689 183.1204 182.5211 192.7144 178.5262 182.2558 223.48 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 4 35 2 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 12 13 14 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 7 8 8 9 9 10 10 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 3 3 3 38 38 38 2 2 2 3 3 3 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 63 63 63 63 63 63 63 63 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 36 36 5 5 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 1 1 1 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 64 65 64 65 64 65 64 65 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -136.9807 43.1942 26.9374 -152.8828 -57.5821 63.4944 -175.5352 85.6379 -2.8065 -92.8883 174.9378 -1.6885 -90.1329 179.7853 87.6114 175.7904 87.346 -2.7358 -94.9097 -97.4826 174.0731 83.9913 -8.1827 3.7196 86.7149 -85.6559 175.4507 5.1687 -84.0201 88.089 -179.4678 3.3341 92.1856 -80.2995 -172.3358 8.8737 -73.4463 98.6197 -162.6643 -177.0486 -89.9493 91.9679 4.9402 -0.9409 83.0406 -89.6823 166.3447 3.0489 -87.1202 86.6288 179.5425 3.2212 -80.7913 91.7258 -164.1552 10.7203 100.7417 -72.7826 -166.2007 123.9866 -54.426 -144.0451 37.5423 -56.7727 124.8146 36.0724 -142.3402 5.6062 -174.8804 -1.0288 -179.2191 -1.6154 176.5621 -7.2648 174.0376 -2.5449 175.6431 -8.1041 172.3886 -1.8786 179.938 -3.1143 175.5772 153.9405 -87.0056 31.4372 -27.6772 91.3767 -150.1804 -37.021 81.1123 -159.3161 144.1426 -97.7241 21.8475 167.1604 -72.193 45.4518 -13.2763 107.3703 -134.9849 81.6078 -159.1847 -36.5305 -96.7749 22.4326 145.0869 176.4797 55.2271 -62.2176 -61.7237 177.0237 59.579 58.0267 -63.226 179.3293 179.7882 -59.0779 57.6848 61.0768 -177.7893 -61.0266 -58.6187 62.5152 179.278 -56.3191 -179.026 64.0533 64.0616 -58.6453 -175.566 -177.1893 60.1038 -56.8169 56.9342 179.3033 -63.8101 -63.492 58.8772 175.7637 178.1613 -59.4695 57.417 54.2561 -62.1181 -179.9687 177.4437 61.0694 -56.7812 -66.1195 177.5063 59.6557 -54.2277 62.2471 -179.3522 -177.0326 -60.5578 57.8428 66.3116 -177.2136 -58.8129 112.124 -66.8177 -123.5036 57.5547 -5.4585 175.5998 -178.9497 0.9842 0.0248 179.9587 178.9327 -1.3236 -0.0382 179.7055 0.0283 -179.9685 -179.9053 0.0979 -0.0015 179.9882 -179.7462 0.2435 -0.0682 179.9897 179.9286 -0.0135 0.055 179.9971 -179.9346 0.0075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00021 0.00047 0.00051 0.00075 0.00105 0.00222 0.00278 0.00347 0.00488 0.00555 0.00623 0.00675 0.00781 0.00840 0.00902 0.00998 0.01040 0.01175 0.01198 0.01645 0.01731 0.01748 0.01767 0.01789 0.01974 0.02222 0.02432 0.02505 0.02662 0.02710 0.02823 0.02915 0.03179 0.03250 0.03449 0.03615 0.03737 0.03882 0.03887 0.03968 0.04002 0.04041 0.04147 0.04159 0.04439 0.04507 0.04891 0.05011 0.05092 0.05136 0.05301 0.05566 0.05638 0.05643 0.05649 0.05683 0.05764 0.05850 0.05921 0.05933 0.05939 0.06084 0.06268 0.06474 0.06520 0.06681 0.06855 0.06994 0.07184 0.07345 0.07407 0.07665 0.07669 0.07864 0.08172 0.08348 0.08533 0.08662 0.09283 0.10220 0.10575 0.10807 0.11046 0.11057 0.11126 0.11671 0.11746 0.11852 0.11965 0.12323 0.12509 0.12595 0.12634 0.12645 0.12691 0.12760 0.13180 0.13714 0.13844 0.14023 0.14083 0.14220 0.14238 0.14245 0.14302 0.15515 0.15814 0.16942 0.17819 0.18723 0.19138 0.19236 0.19412 0.19867 0.20173 0.20383 0.20511 0.20602 0.21104 0.21557 0.21597 0.21707 0.21805 0.22157 0.22300 0.22874 0.24836 0.25020 0.25307 0.27544 0.28021 0.28700 0.29107 0.29692 0.29905 0.30053 0.30116 0.30780 0.31444 0.32588 0.32686 0.32780 0.32869 0.32948 0.33459 0.33480 0.33661 0.33833 0.33890 0.33940 0.33944 0.34121 0.34406 0.34675 0.34837 0.34860 0.34900 0.35189 0.35214 0.35219 0.35293 0.35628 0.35825 0.35902 0.35955 0.36129 0.36552 0.36842 0.38143 0.41718 0.42210 0.42285 0.45552 0.46949 0.47071 0.50724 0.50904 0.51107 0.52192 0.53625 0.56621 0.59722 0.60647 0.61060 0.61463 0.73109 0.76690 0.89693 2.18554 Angle between quadratic step and forces= 84.71 degrees. 1 2 0.00020204 0.00000008 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 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 2.61891 2.36770 2.48551 2.71151 2.05900 4.78856 3.94085 3.99339 3.90678 3.95591 3.85760 3.90664 3.98000 3.96369 3.91587 3.86669 2.40235 2.39554 2.39154 2.39451 2.40698 2.40250 2.41491 2.40768 2.86188 2.86226 2.86338 2.86274 2.06607 2.07254 2.06371 2.06239 2.07091 2.06797 2.07335 2.06454 2.06619 2.06521 2.07350 2.06524 2.89112 2.88356 2.90044 2.07766 2.07039 2.89936 2.07778 2.06880 2.92232 2.07409 2.07203 2.92088 2.07379 2.07693 2.07840 2.86897 2.64944 2.65537 2.64176 2.05639 2.63762 2.05369 2.63910 2.05516 2.64252 2.05476 2.05435 2.56937 2.36332 2.38962 2.02164 2.18733 2.07421 2.09650 1.55078 1.44773 1.55995 1.45924 1.52204 1.57324 1.66490 1.65680 1.55344 1.51282 1.72509 1.61477 1.57090 1.46579 1.45828 1.54883 1.54381 1.55858 1.62553 1.56044 1.45564 1.60602 1.62012 1.81497 2.04376 2.13451 2.13770 2.04723 2.05529 2.13869 2.04613 2.12837 2.22017 2.03455 2.02806 2.21765 2.02795 2.03738 2.21719 2.02051 2.04546 2.21562 2.03234 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3.06219 0.09021 -1.46643 1.53744 -3.13230 0.05819 1.60894 -1.40149 -3.00783 0.15488 -1.28188 1.72124 -2.83903 -3.09008 -1.56991 1.60514 0.08622 -0.01642 1.44933 -1.56525 2.90326 0.05321 -1.52053 1.51196 3.13361 0.05622 -1.41007 1.60092 -2.86505 0.18710 1.75827 -1.27030 -2.90075 2.16397 -0.94991 -2.51406 0.65524 -0.99087 2.17843 0.62958 -2.48431 0.09785 -3.05224 -0.01796 -3.12796 -0.02819 3.08159 -0.12679 3.03753 -0.04442 3.06555 -0.14144 3.00875 -0.03279 3.14051 -0.05436 3.06440 2.68677 -1.51853 0.54868 -0.48306 1.59482 -2.62114 -0.64614 1.41568 -2.78059 2.51576 -1.70561 0.38131 2.91750 -1.26001 0.79328 -0.23172 1.87397 -2.35593 1.42432 -2.77830 -0.63758 -1.68904 0.39152 2.53224 3.08015 0.96389 -1.08590 -1.07728 3.08965 1.03985 1.01276 -1.10350 3.12989 3.13790 -1.03110 1.00679 1.06599 -3.10301 -1.06511 -1.02309 1.09110 3.12899 -0.98295 -3.12459 1.11794 1.11809 -1.02355 -3.06420 -3.09254 1.04901 -0.99164 0.99369 3.12943 -1.11370 -1.10814 1.02760 3.06765 3.10950 -1.03794 1.00212 0.94695 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0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00006 0.00002 -0.00000 0.00000 0.00001 -0.00003 0.00031 -0.00004 0.00000 0.00003 0.00010 0.00002 0.00001 0.00035 -0.00003 -0.00006 0.00010 0.00007 -0.00003 -0.00004 -0.00005 -0.00011 -0.00012 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 -0.00014 -0.00016 -0.00017 -0.00017 -0.00017 -0.00011 -0.00012 -0.00013 -0.00013 0.00014 0.00016 0.00016 0.00018 0.00012 0.00010 0.00012 0.00007 0.00013 0.00016 0.00014 0.00019 0.00015 0.00013 0.00012 0.00012 -0.00005 -0.00003 -0.00001 -0.00004 0.00017 0.00014 0.00017 0.00008 0.00016 0.00018 0.00019 0.00016 0.00029 0.00032 0.00029 0.00038 0.00016 0.00015 0.00014 0.00016 -0.00022 -0.00024 -0.00023 -0.00024 -0.00021 -0.00023 -0.00022 -0.00023 -0.00013 -0.00016 -0.00010 -0.00011 -0.00029 -0.00033 -0.00010 -0.00009 -0.00006 -0.00005 -0.00002 0.00001 0.00006 0.00010 -0.00006 -0.00007 -0.00069 -0.00076 -0.00071 -0.00072 -0.00080 -0.00075 0.00009 0.00010 0.00009 0.00010 0.00011 0.00010 -0.00029 -0.00033 -0.00032 -0.00032 -0.00036 -0.00035 -0.00042 -0.00038 -0.00039 -0.00043 -0.00038 -0.00040 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.61887 2.36771 2.48551 2.71152 2.05900 4.78852 3.94083 3.99337 3.90681 3.95591 3.85753 3.90664 3.98002 3.96367 3.91589 3.86669 2.40235 2.39554 2.39155 2.39451 2.40698 2.40250 2.41491 2.40769 2.86188 2.86225 2.86338 2.86274 2.06607 2.07254 2.06371 2.06239 2.07092 2.06797 2.07335 2.06453 2.06619 2.06521 2.07350 2.06523 2.89112 2.88356 2.90044 2.07766 2.07039 2.89936 2.07778 2.06880 2.92232 2.07409 2.07203 2.92088 2.07379 2.07693 2.07840 2.86897 2.64944 2.65537 2.64175 2.05639 2.63762 2.05369 2.63910 2.05516 2.64252 2.05476 2.05435 2.56936 2.36333 2.38962 2.02164 2.18736 2.07418 2.09649 1.55081 1.44775 1.55992 1.45923 1.52205 1.57320 1.66493 1.65679 1.55345 1.51286 1.72508 1.61472 1.57088 1.46577 1.45831 1.54884 1.54382 1.55856 1.62555 1.56044 1.45557 1.60603 1.62009 1.81506 2.04378 2.13453 2.13767 2.04719 2.05526 2.13866 2.04614 2.12837 2.22017 2.03457 2.02804 2.21764 2.02796 2.03737 2.21718 2.02052 2.04546 2.21561 2.03233 2.03485 1.91867 1.90058 1.93437 1.88494 1.92647 1.89782 1.93872 1.91158 1.90976 1.90502 1.92085 1.87685 1.89520 1.93503 1.92531 1.89512 1.88445 1.92746 1.93274 1.89766 1.92297 1.89270 1.92791 1.88880 2.36099 1.92172 1.94948 1.85794 1.90000 1.90161 1.93248 1.92249 1.90164 1.91051 1.92702 1.92314 1.87836 1.93040 1.90094 1.90647 1.92170 1.93241 1.87069 1.95628 1.92929 1.89904 1.91445 1.89895 1.86317 1.94551 1.92909 1.90194 1.91584 1.90805 1.86135 1.92188 1.87365 1.94586 1.87086 1.96579 1.88142 2.10891 2.11478 2.05935 2.11542 2.08028 2.08749 2.11311 2.08843 2.08164 2.09658 2.08976 2.09685 2.09860 2.08825 2.09634 2.08331 2.10051 2.09937 2.10572 1.94127 2.23618 3.21574 3.01004 3.00768 3.19643 3.02919 3.01460 2.43432 3.28587 3.19606 3.18563 3.36360 3.11589 3.18097 3.90081 -2.39080 0.75382 0.47024 -2.66824 -1.00503 1.10815 -3.06372 1.49455 -0.04911 -1.62133 3.05311 -0.02959 -1.57325 3.13771 1.52896 3.06797 1.52431 -0.04792 -1.65666 -1.70150 3.03802 1.46580 -0.14295 0.06506 1.51362 -1.49481 3.06237 0.09034 -1.46633 1.53756 -3.13224 0.05832 1.60910 -1.40135 -3.00764 0.15503 -1.28175 1.72136 -2.83891 -3.09013 -1.56994 1.60514 0.08618 -0.01625 1.44948 -1.56508 2.90334 0.05337 -1.52036 1.51214 3.13376 0.05651 -1.40976 1.60121 -2.86467 0.18727 1.75842 -1.27016 -2.90059 2.16375 -0.95015 -2.51429 0.65499 -0.99108 2.17820 0.62936 -2.48454 0.09772 -3.05240 -0.01806 -3.12807 -0.02848 3.08126 -0.12689 3.03744 -0.04448 3.06550 -0.14147 3.00876 -0.03272 3.14061 -0.05442 3.06433 2.68608 -1.51930 0.54797 -0.48378 1.59403 -2.62189 -0.64604 1.41578 -2.78050 2.51586 -1.70550 0.38141 2.91720 -1.26034 0.79296 -0.23204 1.87360 -2.35628 1.42391 -2.77867 -0.63797 -1.68947 0.39114 2.53184 3.08012 0.96386 -1.08592 -1.07731 3.08962 1.03983 1.01274 -1.10351 3.12989 3.13794 -1.03107 1.00682 1.06602 -3.10299 -1.06510 -1.02307 1.09111 3.12900 -0.98295 -3.12459 1.11795 1.11808 -1.02355 -3.06420 -3.09254 1.04902 -0.99163 0.99369 3.12943 -1.11370 -1.10814 1.02760 3.06766 3.10951 -1.03793 1.00213 0.94696 -1.08415 -3.14103 3.09698 1.06587 -0.99101 -1.15400 3.09808 1.04120 -0.94647 1.08640 -3.13031 -3.08981 -1.05695 1.00952 1.15734 -3.09298 -1.02650 1.95694 -1.16620 -2.15554 1.00451 -0.09526 3.06479 -3.12327 0.01716 0.00044 3.14087 3.12297 -0.02311 -0.00067 3.13643 0.00049 -3.14104 -3.13994 0.00171 -0.00002 3.14139 -3.13714 0.00426 -0.00119 3.14141 3.14035 -0.00024 0.00096 3.14154 -3.14045 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001510 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.247237e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 62 63 63 2 4 35 36 36 6 11 12 13 14 35 7 8 9 10 62 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 63 64 65 1.3859 1.2529 1.3153 1.4349 1.0896 2.534 2.0854 2.1132 2.0674 2.0934 2.0414 2.0673 2.1061 2.0975 2.0722 2.0462 1.2713 1.2677 1.2655 1.2671 1.2737 1.2713 1.2779 1.2741 1.5144 1.5146 1.5152 1.5149 1.0933 1.0967 1.0921 1.0914 1.0959 1.0943 1.0972 1.0925 1.0934 1.0929 1.0972 1.0929 1.5299 1.5259 1.5348 1.0994 1.0956 1.5343 1.0995 1.0948 1.5464 1.0976 1.0965 1.5457 1.0974 1.0991 1.0998 1.5182 1.402 1.4052 1.398 1.0882 1.3958 1.0868 1.3966 1.0875 1.3984 1.0873 1.0871 1.3596 1.2506 1.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 7 8 8 9 9 10 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 2 3 3 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 62 62 64 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 63 63 63 4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 62 9 62 10 62 62 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 5 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 64 65 65 115.8317 125.3247 118.8434 120.1208 88.8531 82.9488 89.3784 83.6085 87.2062 90.14 95.3917 94.9279 89.0053 86.6783 98.8404 92.5193 90.006 83.9839 83.5532 88.7416 88.4536 89.3002 93.136 89.4066 83.4018 92.0183 92.8259 103.99 117.0989 122.2987 122.4811 117.2974 117.7594 122.5377 117.2346 121.9464 127.2063 116.5711 116.1995 127.0619 116.1931 116.7331 127.0354 115.7666 117.1963 126.9457 116.4445 116.587 109.9312 108.8952 110.8315 107.999 110.3782 108.7375 111.0808 109.526 109.42 109.1508 110.0554 107.5354 108.5868 110.8682 110.3134 108.5807 107.9719 110.4356 110.7389 108.73 110.1751 108.4457 110.4608 108.2182 135.274 110.1061 111.6978 106.4524 108.8619 108.9535 110.7228 110.15 108.9564 109.4644 110.4102 110.1876 107.6221 110.6034 108.9161 109.232 110.1057 110.7188 107.1828 112.0869 110.5403 108.8066 109.6898 108.8011 106.7519 111.4694 110.5286 108.9732 109.7695 109.323 106.6476 110.1154 107.3527 111.4888 107.1922 112.6317 107.7975 120.832 121.1679 117.9919 121.2046 119.191 119.6043 121.0724 119.6581 119.269 120.1253 119.7342 120.1406 120.241 119.6478 120.1113 119.3648 120.3501 120.2851 120.6501 111.2254 128.1238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 6 11 12 5 7 8 6 6 11 12 5 7 8 5 5 5 6 6 6 62 5 5 5 6 6 6 35 14 13 62 9 10 63 35 14 13 62 9 10 11 6 6 7 5 5 34 11 6 6 7 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 184.2448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4615 172.3272 183.142 173.5592 172.7254 139.4587 188.2689 183.1204 182.5211 192.7144 178.5262 182.2558 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 4 35 2 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 12 13 14 5 8 10 62 5 7 9 62 5 8 10 62 5 7 9 62 7 7 8 8 9 9 10 10 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 3 3 3 38 38 38 2 2 2 3 3 3 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 7 7 7 7 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-152.8828 -57.5821 63.4944 -175.5352 85.6379 -2.8065 -92.8883 174.9378 -1.6885 -90.1329 179.7853 87.6114 175.7904 87.346 -2.7358 -94.9097 -97.4826 174.0731 83.9913 -8.1827 3.7196 86.7149 -85.6559 175.4507 5.1687 -84.0201 88.089 -179.4678 3.3341 92.1856 -80.2995 -172.3358 8.8737 -73.4463 98.6197 -162.6643 -177.0486 -89.9493 91.9679 4.9402 -0.9409 83.0406 -89.6823 166.3447 3.0489 -87.1202 86.6288 179.5425 3.2212 -80.7913 91.7258 -164.1552 10.7203 100.7417 -72.7826 -166.2007 123.9866 -54.426 -144.0451 37.5423 -56.7727 124.8146 36.0724 -142.3402 5.6062 -174.8804 -1.0288 -179.2191 -1.6154 176.5621 -7.2648 174.0376 -2.5449 175.6431 -8.1041 172.3886 -1.8786 179.938 -3.1143 175.5772 153.9405 -87.0056 31.4372 -27.6772 91.3767 -150.1804 -37.021 81.1123 -159.3161 144.1426 -97.7241 21.8475 167.1604 -72.193 45.4518 -13.2763 107.3703 -134.9849 81.6078 -159.1847 -36.5305 -96.7749 22.4326 145.0869 176.4797 55.2271 -62.2176 -61.7237 177.0237 59.579 58.0267 -63.226 179.3293 179.7882 -59.0779 57.6848 61.0768 -177.7893 -61.0266 -58.6187 62.5152 179.278 -56.3191 -179.026 64.0533 64.0616 -58.6453 -175.566 -177.1893 60.1038 -56.8169 56.9342 179.3033 -63.8101 -63.492 58.8772 175.7637 178.1613 -59.4695 57.417 54.2561 -62.1181 -179.9687 177.4437 61.0694 -56.7812 -66.1195 177.5063 59.6557 -54.2277 62.2471 -179.3522 -177.0326 -60.5578 57.8428 66.3116 -177.2136 -58.8129 112.124 -66.8177 -123.5036 57.5547 -5.4585 175.5998 -178.9497 0.9842 0.0248 179.9587 178.9327 -1.3236 -0.0382 179.7055 0.0283 -179.9685 -179.9053 0.0979 -0.0015 179.9882 -179.7462 0.2435 -0.0682 179.9897 179.9286 -0.0135 0.055 179.9971 -179.9346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.1248377 0.0598458 0.0508010 2 -2106.77006903 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 195 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 1.41D+03 2.84D+01. AX will form 72 AO Fock derivatives at one time. 195 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 3.53D+02 3.11D+00. 195 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.32D+01 4.87D-01. 195 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 1.35D-01 5.51D-02. 195 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 6.52D-04 2.77D-03. 173 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 1.43D-06 1.29D-04. 66 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 1.89D-09 3.40D-06. 5 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 2.22D-12 1.33D-07. 3 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 2.57D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 1222 with 198 vectors. Isotropic polarizability for W= 0.000000 576.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.37654 0.37882 0.38846 0.39690 0.40148 0.41978 0.42485 0.43122 0.45328 0.45699 0.47522 0.48116 0.48461 0.49402 0.49926 0.50445 0.52173 0.53436 0.53835 0.55105 0.55531 0.55921 0.56325 0.56745 0.57223 0.57620 0.57861 0.58862 0.59025 0.59390 0.59459 0.60009 0.60589 0.60817 0.61382 0.61516 0.61614 0.62106 0.62273 0.62513 0.62735 0.62929 0.62994 0.63516 0.63608 0.63835 0.64751 0.64883 0.65197 0.65919 0.66656 0.66993 0.67410 0.67934 0.68539 0.68626 0.69441 0.69742 0.70031 0.70278 0.70864 0.71706 0.72170 0.73219 0.74189 0.74768 0.75670 0.76556 0.77112 0.77709 0.78477 0.79409 0.79635 0.79886 0.81364 0.81901 0.83325 0.83434 0.83882 0.84907 0.85507 0.85603 0.86078 0.86378 0.86561 0.87344 0.87938 0.88169 0.88860 0.89130 0.89695 0.90238 0.90517 0.90701 0.91056 0.91478 0.92638 0.92939 0.93360 0.93662 0.94201 0.94516 0.94765 0.95448 0.95796 0.96601 0.96961 0.97423 0.97794 0.98443 0.99209 0.99794 1.00164 1.00455 1.00986 1.01524 1.01695 1.02352 1.03344 1.03672 1.04278 1.05274 1.05844 1.06215 1.06914 1.07577 1.08373 1.09506 1.09849 1.10685 1.11182 1.11718 1.11850 1.12471 1.12990 1.13193 1.13600 1.13948 1.14473 1.15008 1.15746 1.16066 1.17319 1.18098 1.18289 1.18818 1.19452 1.20520 1.20677 1.21265 1.22453 1.23155 1.23424 1.23660 1.24979 1.25465 1.26185 1.26777 1.28149 1.28615 1.29995 1.30552 1.31602 1.33519 1.34605 1.35342 1.36708 1.37123 1.38295 1.39231 1.39537 1.40879 1.42395 1.42662 1.43091 1.44731 1.45559 1.45698 1.45956 1.46504 1.47222 1.47570 1.48281 1.49312 1.50189 1.50353 1.51332 1.51517 1.52113 1.53405 1.53861 1.54578 1.55897 1.57073 1.57599 1.58068 1.59228 1.59888 1.61822 1.63065 1.63571 1.65125 1.69037 1.70083 1.70335 1.71202 1.72356 1.72850 1.73489 1.74423 1.75926 1.76203 1.77246 1.78291 1.79128 1.79656 1.79931 1.80212 1.80492 1.80856 1.81515 1.82435 1.82540 1.82846 1.83975 1.84420 1.84824 1.85303 1.85453 1.86359 1.86886 1.88375 1.89047 1.89478 1.89848 1.90527 1.90711 1.91043 1.91541 1.91703 1.92591 1.93256 1.93798 1.94392 1.94599 1.94732 1.95187 1.95451 1.95666 1.96621 1.97362 1.97699 1.98028 1.98636 1.99471 2.00409 2.00613 2.01003 2.01711 2.02251 2.02464 2.03315 2.04203 2.04514 2.04735 2.06009 2.06453 2.06860 2.07033 2.08481 2.08835 2.09041 2.09846 2.10228 2.10722 2.12295 2.12827 2.13799 2.15117 2.16055 2.16514 2.16797 2.16857 2.17334 2.18162 2.18234 2.19493 2.19772 2.20122 2.20932 2.21202 2.22155 2.22910 2.23272 2.23969 2.25034 2.25483 2.25881 2.26964 2.27841 2.28887 2.29485 2.29860 2.30866 2.31624 2.32477 2.33519 2.33562 2.35043 2.35824 2.36238 2.38171 2.39739 2.40251 2.41955 2.45843 2.46257 2.46531 2.48194 2.48662 2.49277 2.49575 2.50033 2.50196 2.50843 2.51238 2.52389 2.55371 2.57433 2.60740 2.63465 2.64851 2.66184 2.68710 2.68874 2.69965 2.70171 2.71188 2.71718 2.72528 2.73481 2.75121 2.76137 2.77450 2.77531 2.78920 2.80494 2.82633 2.82692 2.83242 2.83616 2.83769 2.85100 2.85387 2.86106 2.86746 2.95505 2.95785 2.98825 2.99436 2.99660 3.00631 3.02204 3.03011 3.03297 3.04095 3.04551 3.05252 3.08277 3.10620 3.12675 3.12988 3.13448 3.14497 3.16117 3.17105 3.24017 3.24206 3.43415 7.32594 9.77098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H O C O O 0.584767 -0.505016 0.174395 -0.535240 0.417778 0.541681 -0.502247 -0.485565 -0.475592 -0.485033 -0.504248 -0.488231 -0.510982 -0.493563 0.654950 0.653247 0.655126 0.652529 -0.550903 0.189238 0.190394 0.183525 -0.553610 0.183932 0.192845 0.188129 -0.544924 0.193552 0.179405 0.183213 -0.546607 0.180273 0.191682 0.187211 -0.466866 0.163814 -0.288628 -0.297825 -0.289663 0.123532 0.160445 -0.285828 0.125912 0.148896 -0.166308 0.132198 0.154165 0.134543 0.147415 0.126848 0.171871 -0.216230 -0.212575 -0.150764 0.139856 -0.155522 0.161028 -0.154916 0.142226 0.148020 0.142476 -0.515095 0.631457 -0.562722 -0.587873 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58 62 63 64 65 C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C O C O O 0.584767 -0.505016 -0.535240 0.417778 0.541681 -0.502247 -0.485565 -0.475592 -0.485033 -0.504248 -0.488231 -0.510982 -0.493563 0.654950 0.653247 0.655126 0.652529 0.012254 0.011297 0.011246 0.012560 -0.466866 0.338209 -0.004651 -0.023016 -0.003301 -0.003870 -0.039461 0.171871 -0.076374 -0.051547 -0.008537 -0.007502 -0.012440 -0.515095 0.631457 -0.562722 -0.587873 -2.00000 574.290 -181.115 779.322 28.307 -36.585 376.858 756.538 -539.665 1673.952 80.469 -152.026 471.740 -0.0006 -0.0003 0.0001 1.4906 9.9708 18.3587 20.2221 27.8743 34.8061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3593 27.3391 33.3950 37.2203 45.2851 51.8787 57.3930 64.1702 68.4752 72.3212 76.8558 81.3620 82.3853 89.1063 96.1217 105.4739 112.0900 116.8710 125.7831 131.6012 132.1880 136.9236 138.9413 148.1205 159.9181 167.9505 169.8873 181.4618 195.1783 207.1488 212.8155 223.9189 227.2679 232.9898 236.3663 240.3966 243.7169 250.9871 263.1633 271.4813 284.2763 291.0394 295.3340 296.6729 298.7048 308.3428 320.8897 326.8076 338.3115 352.1052 354.7716 369.2415 425.3483 447.8314 471.4477 479.2468 499.6870 551.2707 565.2281 566.1801 580.8367 586.6433 601.9572 609.9731 620.1461 621.3581 628.7569 630.1556 634.1382 654.4591 658.4426 668.9562 695.7144 698.9440 714.3056 719.9824 724.0644 756.5372 777.7332 803.1203 811.5216 819.9756 864.3740 870.0910 896.2603 909.5460 925.8820 943.1141 950.8687 953.7732 960.0296 963.1930 967.6219 980.9023 992.7521 1004.1864 1009.1527 1015.7739 1039.5487 1046.6006 1054.6304 1055.0851 1058.5011 1060.8422 1070.4784 1072.0493 1072.7448 1076.2709 1079.3704 1088.9576 1107.4882 1114.1161 1156.7273 1172.7147 1191.6795 1220.3440 1229.0126 1253.0461 1270.5063 1296.8329 1317.9619 1333.2483 1341.3593 1353.1215 1365.8564 1369.2816 1375.8153 1388.6170 1394.9030 1396.2313 1396.5078 1398.0271 1402.3603 1411.0504 1423.0360 1442.4365 1444.0931 1447.9823 1448.5809 1455.2542 1478.9123 1480.0666 1482.9220 1486.8052 1499.3186 1500.8473 1501.3117 1501.7249 1503.5747 1508.6499 1515.1434 1520.9519 1532.3865 1544.5481 1573.1119 1576.7844 1578.0214 1607.9158 1638.1965 1654.8666 1660.6163 1672.5718 3016.6678 3028.6549 3032.5844 3035.6455 3051.4244 3060.1465 3062.4432 3063.8470 3069.5633 3075.1588 3091.1920 3105.5053 3106.8136 3132.5895 3133.5302 3135.4468 3136.1111 3160.7634 3166.6892 3166.9660 3167.8434 3169.6495 3173.3741 3182.9358 3191.4785 3202.3221 3210.7399 6.4900 8.0149 6.6922 4.2366 2.1264 2.3631 5.4436 5.8184 2.4960 3.2734 3.4570 6.4570 1.1694 4.2599 3.8481 8.4214 5.7768 5.0417 3.0264 5.1607 1.9200 3.9619 4.8723 6.1921 11.4994 5.6287 1.8876 2.3140 8.4449 9.4499 7.4999 7.5123 11.1768 7.6060 6.5973 3.9129 5.6642 3.7592 3.7869 6.8550 6.3647 4.8545 5.4711 5.9518 4.7004 6.1181 4.3422 4.7177 7.5497 11.3011 8.4561 5.7202 3.0216 4.7594 3.5795 2.0712 2.5376 3.2277 4.5508 4.5937 4.9921 5.0718 7.1667 2.9447 3.1069 3.1202 6.7433 3.1182 6.4095 10.8095 6.2874 12.9413 7.6752 7.6519 7.4114 7.3247 1.8056 7.1931 1.9433 2.7760 12.6371 1.4829 2.8735 1.2491 5.4703 2.6242 1.4825 1.3753 6.5350 6.7461 7.0517 7.6923 12.2770 1.3356 1.8500 1.3211 2.4963 5.7983 2.0524 1.4788 1.4701 1.4665 1.4574 2.2067 1.7311 1.7292 1.7292 1.7111 1.5136 5.4455 1.7295 1.9429 2.0214 1.9648 1.0949 1.1649 2.2508 1.3966 1.4859 1.3186 1.9478 13.5573 1.3872 1.3352 1.6617 1.7377 1.4547 1.3851 1.5395 1.5545 1.8096 1.5476 1.4201 1.5861 1.5287 1.7266 3.2127 3.6124 3.4659 3.9067 1.1314 1.1435 1.1180 1.1550 2.0766 1.1007 1.1032 1.1135 1.1144 1.0850 1.0929 1.0888 1.1079 2.1460 5.9962 6.9046 8.7821 7.0813 5.2999 10.5084 5.4999 9.9569 1.0825 1.0668 1.0643 1.0663 1.0656 1.0400 1.0392 1.0389 1.0362 1.1013 1.0966 1.0964 1.0933 1.0955 1.0964 1.0969 1.1004 1.0837 1.1062 1.1061 1.1059 1.1049 1.0864 1.0872 1.0915 1.0935 1.0963 0.0014 0.0035 0.0044 0.0035 0.0026 0.0037 0.0106 0.0141 0.0069 0.0101 0.0120 0.0252 0.0047 0.0199 0.0209 0.0552 0.0428 0.0406 0.0282 0.0527 0.0198 0.0438 0.0554 0.0800 0.1733 0.0935 0.0321 0.0449 0.1895 0.2389 0.2001 0.2219 0.3401 0.2433 0.2172 0.1332 0.1982 0.1395 0.1545 0.2977 0.3030 0.2423 0.2812 0.3086 0.2471 0.3427 0.2634 0.2969 0.5091 0.8255 0.6271 0.4595 0.3221 0.5624 0.4687 0.2803 0.3733 0.5779 0.8566 0.8676 0.9923 1.0284 1.5300 0.6455 0.7040 0.7098 1.5707 0.7295 1.5186 2.7278 1.6061 3.4121 2.1888 2.2025 2.2280 2.2371 0.5577 2.4256 0.6925 1.0549 4.9034 0.5874 1.2649 0.5571 2.5890 1.2791 0.7488 0.7207 3.4813 3.6157 3.8292 4.2047 6.7726 0.7572 1.0742 0.7849 1.4978 3.5249 1.3068 0.9544 0.9634 0.9618 0.9621 1.4632 1.1688 1.1709 1.1724 1.1678 1.0390 3.8046 1.2498 1.4209 1.5935 1.5920 0.9161 1.0222 2.0031 1.2920 1.4131 1.3066 1.9934 14.1986 1.4705 1.4404 1.8265 1.9196 1.6223 1.5736 1.7649 1.7854 2.0793 1.7821 1.6455 1.8606 1.8239 2.1165 3.9474 4.4625 4.2850 4.8745 1.4580 1.4758 1.4485 1.5043 2.7504 1.4608 1.4650 1.4795 1.4843 1.4550 1.4782 1.4840 1.5328 3.0164 8.7427 10.1142 12.8846 10.7868 8.3801 16.9556 8.9360 16.4113 5.8041 5.7653 5.7667 5.7895 5.8457 5.7381 5.7423 5.7461 5.7525 6.1359 6.1738 6.2300 6.2173 6.3339 6.3429 6.3536 6.3765 6.3789 6.5356 6.5362 6.5386 6.5405 6.4461 6.4893 6.5505 6.6068 6.6589 2.3720 0.1862 2.0727 3.5523 3.6288 0.8500 6.1060 1.0492 1.2849 1.7104 4.5001 2.6906 1.5194 3.7501 3.4244 2.0108 5.0173 1.8565 1.8304 9.1066 3.9946 12.4933 8.8171 4.4749 5.4438 0.7776 3.9441 25.3148 6.4772 0.4603 2.0110 8.9442 5.9673 0.6985 0.8820 2.9499 0.2898 1.1272 0.2352 6.1024 7.9737 0.6011 3.2265 2.1777 1.9236 2.7636 15.4367 8.2091 75.0233 96.6530 93.9461 45.0745 0.0400 3.0015 2.6189 0.7423 6.3254 7.1341 0.1355 4.5072 0.7931 13.1076 87.4837 4.5753 10.7588 15.6131 97.8695 24.0623 2.7327 29.2465 165.3623 39.0175 142.9678 145.1170 0.5707 0.4687 38.0801 25.7656 37.6015 5.0266 26.2676 2.1699 0.3264 0.2585 546.2934 14.2311 44.3170 7.4662 1.0458 3.5588 1.4811 16.7634 44.1175 0.4240 2.3956 2.2388 55.1419 2.1327 2.2342 3.7862 0.2311 6.1091 3.2627 22.5865 6.3615 3.4535 23.8356 7.3417 3.1203 419.3595 23.1569 5.1798 3.1138 4.1645 0.2482 0.6837 1.0326 1.0098 11.9125 12.4888 9.5998 615.5867 1.5526 0.7902 66.3271 74.1696 32.5610 42.7548 8.9157 142.9471 330.9537 26.1975 19.0155 30.3376 15.7449 70.5087 313.7375 447.1452 402.1052 55.3595 33.6155 25.7311 43.4889 86.9208 3.2210 2.1138 82.3058 1.7875 27.3148 2.7507 7.0837 2.9401 5.8918 22.4977 128.1363 183.5279 585.3870 1.1431 1.1618 580.5208 15.0945 391.3218 23.6522 31.3791 17.8188 103.8483 59.1532 8.1415 9.4019 8.3777 8.5237 103.1614 30.5730 87.8393 34.9809 11.6296 10.8134 10.0260 10.7847 12.5181 6.9323 11.8859 9.6589 8.7035 9.7953 1.9161 35.8835 66.3237 13.7967 -0.04 -0.06 0.04 -0.01 -0.09 0.06 -0.03 -0.09 0.07 -0.06 -0.06 0.06 0.00 -0.01 0.00 0.06 0.01 0.01 0.05 -0.03 0.04 0.02 0.01 -0.01 0.06 0.05 -0.03 0.09 0.00 0.03 -0.02 -0.01 -0.01 0.00 -0.05 0.04 0.02 0.03 -0.04 0.02 -0.01 0.01 0.04 0.05 -0.05 0.05 -0.01 0.02 0.02 -0.05 0.05 -0.00 -0.00 -0.01 0.02 -0.02 -0.00 -0.01 -0.03 0.01 0.02 -0.00 -0.03 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