Gaussian 16 GINC-MILES GMALLOCI NEW-compoundopt 6-31G** ES64L-G16RevA.03 25-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 343.20470319999976 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;9;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7192,2.8857,.3328;-.9654,-1.7563,-.3095;3.327,2.4023,.2433;5.597,1.3572,-.5872;5.9639,-.7085,.3232;-2.7342,.3388,-.0041;-5.5798,.1029,.0764;1.8289,-1.3589,-.1703;1.3241,-2.6747,-.2209;-3.555,1.0006,-1.0228;-3.4126,.0413,1.2637;-4.8832,.2618,-1.2059;-4.7445,-.6672,1.0063;-1.3528,.5602,.0256;-.4558,-.4954,-.1251;.9245,-.2737,-.0711;1.4011,1.0373,.0852;-.8683,1.858,.1963;-6.8707,-.5557,-.1192;.01,-2.6503,-.8816;.5068,2.1028,.2196;3.1874,-1.1221,-.1745;2.8686,1.2751,.1054;3.7552,.0861,-.0526;1.2307,-3.2164,1.1379;5.2163,.1693,-.0711;-3.7488,2.0401,-.731;-3.027,1.0178,-1.9841;-2.7881,-.6055,1.8923;-3.5795,.975,1.8161;-5.5036,.8396,-1.9016;-4.6971,-.7165,-1.6696;-4.5536,-1.6749,.6127;-5.2613,-.7844,1.9666;.1288,-2.396,-1.9444;-.4288,-3.6552,-.8692;-7.4063,-.6416,.8329;-6.7649,-1.5592,-.5471;-7.5077,.0375,-.7847;.8585,3.1228,.3458;3.7802,-2.0253,-.2867;2.2213,-3.2654,1.6044;.8496,-4.2434,1.11;.5765,-2.6278,1.7913; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 21 22 22 23 24 25 25 25 18 15 20 23 26 26 10 11 14 12 13 19 9 16 22 20 25 12 27 28 13 29 30 31 32 33 34 15 18 16 17 21 23 21 37 38 39 35 36 40 24 41 24 26 42 43 44 1.3412 1.3724 1.4415 1.2246 1.35 1.2186 1.4661 1.4683 1.3993 1.4679 1.4682 1.4623 1.4102 1.4161 1.379 1.471 1.4658 1.5308 1.0969 1.0969 1.5304 1.097 1.0976 1.0967 1.0985 1.0986 1.0968 1.3934 1.3958 1.399 1.4037 1.3975 1.4868 1.3969 1.0958 1.096 1.0957 1.0992 1.0966 1.0863 1.3405 1.0862 1.4916 1.4636 1.096 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 10 10 11 12 12 13 9 9 16 8 8 20 6 6 6 12 12 27 6 6 6 13 13 29 7 7 7 10 10 31 7 7 7 11 11 33 6 6 15 2 2 14 8 8 15 16 16 21 1 1 14 7 7 7 37 37 38 2 2 2 9 9 35 17 17 18 8 8 24 3 3 17 22 22 23 9 9 9 42 42 43 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 20 11 14 14 13 19 19 16 22 22 20 25 25 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 15 18 18 14 16 16 15 17 17 21 23 23 14 21 21 37 38 39 38 39 39 9 35 36 35 36 36 18 40 40 24 41 41 17 24 24 23 26 26 42 43 44 43 44 44 5 24 24 111.8304 115.6411 119.7359 118.0227 109.8814 110.5376 110.5317 119.2691 120.8474 119.8527 108.6876 109.5342 111.4423 110.5486 109.9892 110.2753 109.6256 108.6863 107.6568 110.5279 110.5599 109.4164 108.593 110.25 107.4409 111.0689 110.0428 110.6545 108.2054 109.4693 107.2933 111.0289 110.6763 110.0304 109.4926 108.1965 107.3109 120.886 119.497 119.6144 118.1318 121.1389 120.7237 120.3944 120.4426 119.1628 120.3652 119.08 120.5548 120.3109 119.2449 120.4432 110.5219 112.2938 110.5254 108.3381 106.6195 108.3413 115.8805 108.2627 107.0422 109.9708 109.705 105.4368 119.6503 121.3242 119.0252 124.8734 113.2773 121.8492 121.2123 121.5445 117.243 118.4457 118.2248 123.3277 110.7009 110.1772 113.0912 106.4552 108.0425 108.1134 125.7724 109.6567 124.5709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 20 20 15 15 15 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 19 19 19 12 12 12 19 19 19 12 12 12 13 13 13 16 16 22 22 9 9 22 22 9 9 16 16 8 8 8 25 25 25 8 8 8 20 20 20 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 18 18 6 6 15 15 2 2 14 14 8 8 15 15 16 16 23 23 16 16 21 21 1 1 14 14 8 8 41 41 3 3 17 17 22 22 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 15 15 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 9 9 9 9 16 16 16 16 22 22 22 22 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 14 16 9 35 36 12 27 28 12 27 28 13 29 30 13 29 30 15 18 15 18 10 31 32 10 31 32 11 33 34 11 33 34 37 38 39 37 38 39 20 25 20 25 15 17 15 17 24 41 24 41 2 35 36 2 35 36 42 43 44 42 43 44 7 31 32 7 31 32 7 31 32 7 33 34 7 33 34 7 33 34 2 16 2 16 1 21 1 21 8 17 8 17 21 23 21 23 18 40 18 40 3 24 3 24 17 40 17 40 23 26 23 26 22 26 22 26 4 5 4 5 160.7825 -20.0696 49.7963 -74.2491 172.5271 -49.5876 71.6134 -169.8019 159.4432 -79.3558 39.2289 49.6292 169.8986 -71.9619 -158.8827 -38.6133 79.5262 -120.0011 59.4083 89.7077 -90.8829 -60.0203 -179.8177 61.7784 177.7209 57.9234 -60.4804 60.0503 -61.7657 179.8029 -177.6873 60.4966 -57.9348 -177.9562 60.9423 -60.1658 60.167 -60.9345 177.9574 30.9882 -90.9822 -151.0326 86.9969 -4.8288 175.0471 177.1716 -2.9524 -176.0135 3.8815 1.9539 -178.151 -54.8603 68.2939 -176.1769 65.9414 -170.9044 -55.3752 -61.8975 -179.3801 59.5053 177.7978 60.3151 -60.7995 53.7769 174.6629 -68.7106 -67.6394 53.2466 169.873 174.9384 -64.1756 52.4509 -53.8122 68.6922 -174.6525 -175.2524 -52.748 63.9072 67.2853 -170.2103 -53.5551 0.2959 -178.8558 -179.1128 1.7355 0.0921 -179.5532 179.5091 -0.1363 -1.7214 178.4011 177.4046 -2.4729 -178.2458 1.7634 1.6316 -178.3592 -0.0707 179.7252 179.9199 -0.2842 -179.7936 0.3629 0.2156 -179.6279 179.6635 -0.1371 -0.6874 179.512 0.238 179.7734 -179.6485 -0.1131 178.7841 -0.7259 -1.373 179.117 150.0139 -30.0002 -30.4751 149.5109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00508 0.00710 0.00762 0.00863 0.00872 0.01128 0.01205 0.01253 0.01345 0.01561 0.01658 0.01753 0.01823 0.01873 0.02042 0.02096 0.02126 0.02154 0.02173 0.02307 0.02421 0.02657 0.02910 0.03233 0.04159 0.04397 0.04534 0.04700 0.05207 0.05450 0.05714 0.06182 0.06257 0.06456 0.07120 0.07171 0.07506 0.07700 0.07779 0.07850 0.08807 0.08928 0.09041 0.09082 0.09103 0.09736 0.11224 0.11501 0.12078 0.12585 0.14594 0.14685 0.14919 0.15520 0.15810 0.15993 0.16006 0.16012 0.16026 0.16053 0.16348 0.17329 0.17720 0.21014 0.21256 0.21578 0.21851 0.23253 0.23870 0.24490 0.24963 0.25008 0.25086 0.25290 0.26203 0.27402 0.28021 0.28758 0.29344 0.31284 0.32344 0.32601 0.33136 0.33725 0.33758 0.33874 0.33934 0.33975 0.34019 0.34039 0.34083 0.34096 0.34113 0.34123 0.34135 0.34148 0.34151 0.34164 0.34182 0.34313 0.35228 0.35266 0.35398 0.35852 0.36352 0.36907 0.37492 0.38657 0.39749 0.41052 0.41691 0.42138 0.43452 0.44224 0.45045 0.45602 0.47641 0.48450 0.50314 0.54557 0.56187 0.57367 0.64754 0.89902 0.93944 -1.78905251e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.56959 2.59414 2.73521 2.34926 2.37278 2.39047 2.76761 2.77655 2.64994 2.76586 2.76577 2.75454 2.68470 2.62399 2.56508 2.72540 2.79061 2.88848 2.07868 2.06373 2.88480 2.06036 2.08455 2.07092 2.09309 2.09302 2.07087 2.65727 2.67838 2.66468 2.65718 2.65165 2.81419 2.60215 2.06872 2.09066 2.06865 2.06686 2.05690 2.04727 2.59208 2.04669 2.76661 2.91773 2.06140 2.06398 2.07241 1.96378 1.95742 2.10510 2.05896 1.92287 1.94803 1.94742 2.07939 2.09172 2.11168 1.88198 1.94066 1.98757 1.90446 1.95408 1.90596 1.90235 1.91099 1.88565 1.91967 1.90799 1.92666 1.91057 1.90851 1.89014 1.93174 1.89776 1.94777 1.90216 1.90579 1.87733 1.93307 1.94714 1.89923 1.89950 1.90592 1.87783 2.08610 2.17869 2.01779 2.07608 2.09456 2.11255 2.08877 2.07305 2.12000 2.05532 2.12149 2.10632 2.06231 2.05762 2.16326 1.91562 1.97409 1.91576 1.88358 1.88871 1.88386 1.96713 1.90254 1.84608 1.90033 1.91302 1.93470 2.09427 2.08362 2.10485 2.17104 2.02069 2.09138 2.07969 2.19614 2.00733 2.07805 2.01730 2.18775 1.89758 1.88096 1.97357 1.89535 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2.81419 2.60215 2.06872 2.09066 2.06865 2.06686 2.05690 2.04727 2.59208 2.04669 2.76661 2.91772 2.06140 2.06398 2.07241 1.96378 1.95741 2.10510 2.05896 1.92288 1.94803 1.94742 2.07939 2.09172 2.11168 1.88198 1.94066 1.98757 1.90446 1.95407 1.90596 1.90235 1.91100 1.88565 1.91967 1.90799 1.92666 1.91057 1.90851 1.89014 1.93174 1.89776 1.94777 1.90216 1.90579 1.87733 1.93307 1.94714 1.89923 1.89950 1.90592 1.87783 2.08609 2.17869 2.01779 2.07608 2.09456 2.11255 2.08877 2.07305 2.12000 2.05532 2.12149 2.10632 2.06231 2.05762 2.16326 1.91562 1.97409 1.91576 1.88358 1.88871 1.88386 1.96713 1.90254 1.84608 1.90032 1.91302 1.93470 2.09427 2.08362 2.10485 2.17104 2.02069 2.09138 2.07969 2.19614 2.00733 2.07805 2.01730 2.18775 1.89758 1.88096 1.97357 1.89535 1.90812 1.90671 2.21849 2.05305 2.01123 2.77969 -0.36512 0.92626 -1.18574 3.01630 -0.99508 1.11232 -3.08335 2.73950 -1.43629 0.65122 0.98327 3.08150 -1.12427 -2.73419 -0.63595 1.44146 -2.63789 0.46441 1.12987 -2.05101 -1.03267 -3.12154 1.09365 3.07684 0.98797 -1.08002 1.01239 -1.10639 3.10763 -3.09677 1.06763 -1.00154 -3.09856 1.08012 -1.02484 1.02475 -1.07975 3.09848 0.65456 -1.53591 -2.51693 1.57578 -0.14183 3.05502 3.03002 -0.05632 -3.07094 0.05772 0.04019 -3.11433 -1.05115 1.06212 -3.10206 1.11121 -3.05870 -0.93970 -1.04742 -3.09870 1.07523 3.10545 1.05418 -1.05509 1.01270 3.09892 -1.13810 -1.12606 0.96017 3.00634 3.09786 -1.09911 0.94706 -0.97830 1.16833 -3.06953 -3.07497 -0.92834 1.11699 1.14013 -2.99642 -0.95109 -0.01300 3.13184 -3.11883 0.02601 0.07362 -3.06531 -3.10589 0.03837 -0.01974 3.06507 3.11857 -0.07980 -3.13021 0.00118 0.06767 -3.08414 -0.00456 3.10527 -3.13604 -0.02621 -3.06859 0.06588 0.06250 -3.08622 3.09451 -0.01493 -0.04974 3.12401 0.03337 -3.09529 -3.09481 0.05972 3.05219 -0.10370 -0.08173 3.04556 2.83848 -0.27438 -0.28925 2.88107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000020 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.693143e-11 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 21 22 22 23 24 25 25 25 18 15 20 23 26 26 10 11 14 12 13 19 9 16 22 20 25 12 27 28 13 29 30 31 32 33 34 15 18 16 17 21 23 21 37 38 39 35 36 40 24 41 24 26 42 43 44 1.3598 1.3728 1.4474 1.2432 1.2556 1.265 1.4646 1.4693 1.4023 1.4636 1.4636 1.4576 1.4207 1.3886 1.3574 1.4422 1.4767 1.5285 1.1 1.0921 1.5266 1.0903 1.1031 1.0959 1.1076 1.1076 1.0959 1.4062 1.4173 1.4101 1.4061 1.4032 1.4892 1.377 1.0947 1.1063 1.0947 1.0937 1.0885 1.0834 1.3717 1.0831 1.464 1.544 1.0908 1.0922 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 10 10 11 12 12 13 9 9 16 8 8 20 6 6 6 12 12 27 6 6 6 13 13 29 7 7 7 10 10 31 7 7 7 11 11 33 6 6 15 2 2 14 8 8 15 16 16 21 1 1 14 7 7 7 37 37 38 2 2 2 9 9 35 17 17 18 8 8 24 3 3 17 22 22 23 9 9 9 42 42 43 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 20 11 14 14 13 19 19 16 22 22 20 25 25 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 15 18 18 14 16 16 15 17 17 21 23 23 14 21 21 37 38 39 38 39 39 9 35 36 35 36 36 18 40 40 24 41 41 17 24 24 23 26 26 42 43 44 43 44 44 5 24 24 112.5161 112.1517 120.6133 117.97 110.1726 111.6139 111.5788 119.1402 119.8468 120.9904 107.8296 111.1917 113.8793 109.1173 111.9603 109.2036 108.9964 109.4919 108.0399 109.989 109.3196 110.3897 109.4674 109.3496 108.297 110.6805 108.7335 111.5988 108.9855 109.1937 107.5633 110.7568 111.5628 108.8176 108.8332 109.2011 107.5919 119.5245 124.8298 115.6107 118.9505 120.0092 121.0401 119.6778 118.777 121.4672 117.7613 121.5527 120.6834 118.1615 117.8928 123.9455 109.7571 113.107 109.7649 107.9213 108.2154 107.937 112.7083 109.0075 105.7726 108.8806 109.6081 110.8502 119.9928 119.3826 120.5992 124.3916 115.7768 119.8275 119.1576 125.8295 115.0115 119.0638 115.5826 125.349 108.7232 107.7712 113.0771 108.5954 109.3273 109.2467 127.1101 117.6312 115.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 20 20 15 15 15 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 19 19 19 12 12 12 19 19 19 12 12 12 13 13 13 16 16 22 22 9 9 22 22 9 9 16 16 8 8 8 25 25 25 8 8 8 20 20 20 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 18 18 6 6 15 15 2 2 14 14 8 8 15 15 16 16 23 23 16 16 21 21 1 1 14 14 8 8 41 41 3 3 17 17 22 22 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 15 15 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 9 9 9 9 16 16 16 16 22 22 22 22 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 14 16 9 35 36 12 27 28 12 27 28 13 29 30 13 29 30 15 18 15 18 10 31 32 10 31 32 11 33 34 11 33 34 37 38 39 37 38 39 20 25 20 25 15 17 15 17 24 41 24 41 2 35 36 2 35 36 42 43 44 42 43 44 7 31 32 7 31 32 7 31 32 7 33 34 7 33 34 7 33 34 2 16 2 16 1 21 1 21 8 17 8 17 21 23 21 23 18 40 18 40 3 24 3 24 17 40 17 40 23 26 23 26 22 26 22 26 4 5 4 159.2642 -20.9199 53.071 -67.9381 172.8212 -57.0136 63.7318 -176.6628 156.9612 -82.2934 37.312 56.3367 176.5565 -64.4165 -156.6571 -36.4372 82.5897 -151.1396 26.6092 64.7363 -117.5148 -59.168 -178.8513 62.6612 176.2899 56.6067 -61.8808 58.006 -63.3915 178.054 -177.4318 61.1707 -57.3838 -177.5348 61.886 -58.7189 58.714 -61.8653 177.5299 37.5037 -88.0014 -144.2092 90.2857 -8.1259 175.0398 173.6072 -3.2271 -175.9521 3.3071 2.3027 -178.4381 -60.2265 60.855 -177.7351 63.6679 -175.2506 -53.8407 -60.0123 -177.5418 61.6063 177.9298 60.4003 -60.4517 58.0234 177.5552 -65.2081 -64.5184 55.0134 172.2501 177.4941 -62.9742 54.2626 -56.0521 66.9405 -175.8707 -176.1824 -53.1898 63.999 65.3251 -171.6823 -54.4935 -0.7447 179.4414 -178.6956 1.4905 4.2181 -175.6296 -177.9541 2.1982 -1.1312 175.6157 178.6809 -4.5723 -179.3477 0.0673 3.8769 -176.708 -0.2613 177.9189 -179.6818 -1.5015 -175.8171 3.7749 3.581 -176.827 177.3023 -0.8555 -2.8497 178.9925 1.9116 -177.3473 -177.3196 3.4215 174.8779 -5.9417 -4.6826 174.4978 162.6335 -15.7204 -16.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.20470319999976 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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 F O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289380 -0.545830 -0.544367 -0.716001 -0.614572 -0.513429 -0.443624 -0.469554 -0.307554 -0.029394 -0.028584 -0.035428 -0.032019 0.120117 0.322206 0.316767 0.031810 0.341873 -0.161673 0.139255 -0.221647 0.103006 0.335770 -0.028785 -0.174705 0.412658 0.091342 0.112915 0.114935 0.090871 0.106423 0.079356 0.081039 0.106077 0.148237 0.151770 0.110611 0.088143 0.110673 0.109199 0.131609 0.137211 0.138474 0.124202 -1.00000 -14.42173 -14.39228 -14.34578 -14.32516 -10.27911 -10.27238 -10.25940 -10.25038 -10.24294 -10.24103 -10.23925 -10.23029 -10.21721 -10.21155 -10.21091 -10.20508 -10.20499 -10.19906 -10.19817 -10.19218 -10.17060 -1.21742 -1.09131 -1.03151 -0.99511 -0.97966 -0.95240 -0.91379 -0.90067 -0.89239 -0.84603 -0.78225 -0.77147 -0.76358 -0.74260 -0.72909 -0.70811 -0.67330 -0.65407 -0.64611 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0.58262 0.58557 0.58835 0.60137 0.61180 0.62335 0.62541 0.63614 0.64001 0.64303 0.64779 0.66035 0.67288 0.67801 0.69284 0.70374 0.70849 0.71209 0.72525 0.73188 0.74351 0.74920 0.75392 0.77267 0.77380 0.77859 0.78786 0.79193 0.79489 0.79724 0.80254 0.80764 0.81896 0.82800 0.83435 0.84472 0.84702 0.85627 0.86147 0.86953 0.87116 0.87721 0.88501 0.88770 0.89461 0.89912 0.90729 0.91514 0.91996 0.92471 0.93542 0.94030 0.94859 0.95433 0.96123 0.96275 0.96754 0.97130 0.97500 0.99132 1.01769 1.02135 1.03335 1.03858 1.04618 1.05274 1.06485 1.07913 1.10679 1.10869 1.11817 1.12806 1.14036 1.16737 1.17666 1.18936 1.20160 1.21161 1.22475 1.23516 1.24404 1.24769 1.26071 1.26476 1.27783 1.28411 1.30317 1.31513 1.31747 1.32254 1.34832 1.35796 1.36775 1.37534 1.39771 1.40355 1.41153 1.41953 1.42432 1.43330 1.44201 1.44690 1.46864 1.47236 1.49161 1.51824 1.53409 1.53979 1.55030 1.57083 1.57653 1.60788 1.61799 1.62508 1.64863 1.66101 1.66545 1.68364 1.69297 1.70380 1.70849 1.71738 1.72724 1.74011 1.74166 1.74769 1.76478 1.78032 1.78323 1.79586 1.80809 1.81634 1.83391 1.84001 1.84526 1.85564 1.86308 1.86922 1.87645 1.87842 1.88595 1.89223 1.89686 1.90294 1.90932 1.91438 1.91845 1.92221 1.92937 1.93734 1.94171 1.94918 1.95369 1.96029 1.96610 1.96748 1.97374 1.98323 1.99173 2.00251 2.00500 2.02607 2.02923 2.03687 2.04039 2.04340 2.05289 2.05893 2.06380 2.06622 2.08248 2.08844 2.09533 2.10063 2.10142 2.10848 2.11766 2.12500 2.13362 2.14524 2.15682 2.16312 2.17840 2.19612 2.19977 2.20545 2.21329 2.22932 2.24809 2.25783 2.26591 2.26911 2.28476 2.30761 2.31324 2.32800 2.33622 2.35113 2.35592 2.36346 2.38700 2.39624 2.40528 2.41072 2.42792 2.43443 2.45393 2.46405 2.46989 2.48651 2.49533 2.50419 2.51028 2.51738 2.53216 2.53864 2.54875 2.57411 2.57639 2.58291 2.58658 2.59435 2.60660 2.61907 2.63088 2.63890 2.66209 2.67684 2.67798 2.68167 2.69728 2.70148 2.71296 2.71673 2.72021 2.72668 2.74028 2.74712 2.76031 2.76770 2.77167 2.78731 2.80438 2.80745 2.82115 2.83844 2.84257 2.85039 2.85906 2.86770 2.89018 2.90285 2.92152 2.92231 2.93222 2.94543 2.95608 2.97210 2.99974 3.00173 3.01490 3.02196 3.03054 3.05640 3.07632 3.08284 3.12676 3.14296 3.16416 3.19600 3.20252 3.21525 3.25120 3.25545 3.27396 3.29557 3.31169 3.31475 3.33618 3.38184 3.40420 3.40802 3.44375 3.45802 3.48114 3.48809 3.49720 3.52195 3.53916 3.60218 3.66705 3.89863 3.98828 4.01356 4.08001 4.11990 4.13255 4.14371 4.16614 4.23570 4.34915 4.36250 4.39449 4.41865 4.43773 4.46901 4.47633 4.51640 4.53041 4.54526 4.60999 4.65459 4.68944 4.73645 4.84886 4.97442 5.71021 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 F O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.307938 -0.558650 -0.592630 -0.649567 -0.668444 -0.530594 -0.441288 -0.463621 -0.304010 -0.029608 -0.045130 -0.034866 -0.028057 0.187482 0.315457 0.316343 0.009450 0.326228 -0.159842 0.143865 -0.222752 0.118071 0.349607 -0.104898 -0.173481 0.472312 0.098480 0.115687 0.126589 0.096320 0.106054 0.078499 0.079909 0.106184 0.152193 0.151747 0.111177 0.085569 0.111346 0.109342 0.138068 0.140193 0.141464 0.127737 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -30.8266 -9.1689 2.4329 32.2531 -318.6032 -158.6323 -146.7434 -15.1410 17.5023 -2.2623 -110.6103 49.3606 61.2496 -15.1410 17.5023 -2.2623 -1010.0091 -45.3470 18.1738 -58.5385 -69.9136 69.1482 10.6223 0.5292 15.0748 21.9737 -17128.1848 -2387.1786 -483.1863 -145.1123 662.2594 -101.8235 106.5093 56.0464 128.1407 -2708.4934 -2028.3122 -457.6730 54.0478 63.0951 -23.8879 0 -1278.5061255 2.91E-9 3.023E-6 -82.2360122,36.6984288,45.5375834,-11.2569518,13.0125641,-1.6819448 C01 [X(C17H18F1N4O4)] -12.4079984 -3.7179775 0.8970065 -0.000000968 -0.000000238 0.000007405 0.000001261 -0.000000645 -0.000003453 -0.000000566 0.000001543 0.000002846 -0.000001071 0.000002637 -0.000001538 0.000000231 0.000002326 -0.000006369 0.000000470 -0.000001020 0.000002724 -0.000000089 -0.000001371 0.000003823 -0.000000010 0.000001521 -0.000004232 0.000001281 0.000000004 -0.000005873 -0.000001146 0.000001149 0.000004555 0.000000713 -0.000002697 0.000001671 -0.000000982 0.000001869 0.000004796 0.000000545 -0.000002160 0.000001005 -0.000000302 0.000000181 0.000002345 -0.000000202 0.000000391 -0.000000568 0.000000170 0.000000234 -0.000001200 -0.000000484 0.000000665 0.000001174 -0.000000256 -0.000000127 0.000004857 0.000000064 -0.000000529 0.000003482 -0.000001749 0.000002531 -0.000005513 -0.000000752 0.000000540 0.000004178 -0.000000448 0.000000846 -0.000004380 -0.000000531 0.000000970 0.000000982 0.000000231 0.000001954 -0.000002548 0.000001701 -0.000002646 -0.000007262 -0.000000489 0.000002580 -0.000003661 -0.000000538 -0.000000841 0.000007550 -0.000001624 0.000002687 0.000006306 0.000001151 -0.000003307 -0.000000405 0.000001062 -0.000004486 0.000003280 -0.000001563 0.000002003 0.000006847 -0.000001264 0.000003256 0.000003267 0.000000276 -0.000000610 -0.000000768 0.000001318 -0.000004084 0.000000447 -0.000000580 0.000003791 -0.000005400 0.000000505 0.000001164 -0.000007407 0.000000484 -0.000002698 0.000002735 -0.000000536 0.000000924 0.000001600 -0.000000635 -0.000000023 0.000005448 -0.000000778 0.000000529 0.000006064 0.000000274 0.000001590 -0.000006874 0.000001975 -0.000003499 -0.000007700 0.000001898 -0.000002858 -0.000009018 0.000001953 -0.000004046 -0.000005219 343.20470319999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;9;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6223,2.9877,.0894;-.9643,-1.7368,-.0909;3.3573,2.4626,-.0647;5.8374,1.1036,-.7813;5.8245,-1.0625,-.1478;-2.7568,.3638,-.0426;-5.5786,-.0612,.0835;1.7876,-1.3186,-.0247;1.2594,-2.6291,.123;-3.6819,1.3393,-.6236;-3.3525,-.3585,1.0897;-4.9608,.6215,-1.0543;-4.6481,-1.0372,.6523;-1.3785,.6195,-.0077;-.4731,-.4559,-.0406;.9194,-.2349,-.0189;1.4573,1.0636,-.0593;-.7951,1.9111,.0144;-6.8457,-.6802,-.2852;.0083,-2.6841,-.5924;.5612,2.1432,-.0384;3.1287,-1.1391,-.1338;2.9272,1.297,-.1093;3.7437,.0852,-.1999;1.1504,-3.0033,1.5474;5.2761,.0523,-.386;-3.941,2.1358,.0894;-3.2139,1.8038,-1.4942;-2.6501,-1.1121,1.4466;-3.566,.3364,1.9194;-5.6685,1.3597,-1.4483;-4.7236,-.0848,-1.8738;-4.4049,-1.8383,-.0728;-5.119,-1.5094,1.5219;.1958,-2.4762,-1.6497;-.4425,-3.6666,-.4648;-7.3015,-1.1433,.5958;-6.738,-1.4601,-1.0624;-7.5332,.0821,-.6654;.948,3.1551,-.0343;3.7246,-2.0432,-.1558;2.1444,-2.9688,1.9955;.7825,-4.0306,1.595;.4745,-2.3506,2.1129; Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.20470319999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;9;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6223,2.9877,.0894;-.9643,-1.7368,-.0909;3.3573,2.4626,-.0647;5.8374,1.1036,-.7813;5.8245,-1.0625,-.1478;-2.7568,.3638,-.0426;-5.5786,-.0612,.0835;1.7876,-1.3186,-.0247;1.2594,-2.6291,.123;-3.6819,1.3393,-.6236;-3.3525,-.3585,1.0897;-4.9608,.6215,-1.0543;-4.6481,-1.0372,.6523;-1.3785,.6195,-.0077;-.4731,-.4559,-.0406;.9194,-.2349,-.0189;1.4573,1.0636,-.0593;-.7951,1.9111,.0144;-6.8457,-.6802,-.2852;.0083,-2.6841,-.5924;.5612,2.1432,-.0384;3.1287,-1.1391,-.1338;2.9272,1.297,-.1093;3.7437,.0852,-.1999;1.1504,-3.0033,1.5474;5.2761,.0523,-.386;-3.941,2.1357,.0894;-3.2139,1.8038,-1.4942;-2.6501,-1.1121,1.4466;-3.566,.3364,1.9194;-5.6685,1.3597,-1.4483;-4.7236,-.0848,-1.8738;-4.4049,-1.8383,-.0728;-5.119,-1.5094,1.5219;.1958,-2.4762,-1.6497;-.4425,-3.6666,-.4648;-7.3015,-1.1433,.5958;-6.738,-1.4601,-1.0624;-7.5332,.0821,-.6654;.948,3.1551,-.0343;3.7246,-2.0432,-.1558;2.1444,-2.9688,1.9955;.7825,-4.0306,1.595;.4745,-2.3506,2.1129; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 21 22 22 23 24 25 25 25 18 15 20 23 26 26 10 11 14 12 13 19 9 16 22 20 25 12 27 28 13 29 30 31 32 33 34 15 18 16 17 21 23 21 37 38 39 35 36 40 24 41 24 26 42 43 44 1.3598 1.3728 1.4474 1.2432 1.2556 1.265 1.4646 1.4693 1.4023 1.4636 1.4636 1.4576 1.4207 1.3886 1.3574 1.4422 1.4767 1.5285 1.1 1.0921 1.5266 1.0903 1.1031 1.0959 1.1076 1.1076 1.0959 1.4062 1.4173 1.4101 1.4061 1.4032 1.4892 1.377 1.0947 1.1063 1.0947 1.0937 1.0885 1.0834 1.3717 1.0831 1.464 1.544 1.0908 1.0922 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 10 10 11 12 12 13 9 9 16 8 8 20 6 6 6 12 12 27 6 6 6 13 13 29 7 7 7 10 10 31 7 7 7 11 11 33 6 6 15 2 2 14 8 8 15 16 16 21 1 1 14 7 7 7 37 37 38 2 2 2 9 9 35 17 17 18 8 8 24 3 3 17 22 22 23 9 9 9 42 42 43 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 20 11 14 14 13 19 19 16 22 22 20 25 25 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 15 18 18 14 16 16 15 17 17 21 23 23 14 21 21 37 38 39 38 39 39 9 35 36 35 36 36 18 40 40 24 41 41 17 24 24 23 26 26 42 43 44 43 44 44 5 24 24 112.5161 112.1517 120.6133 117.97 110.1726 111.6139 111.5788 119.1402 119.8468 120.9904 107.8296 111.1917 113.8793 109.1173 111.9603 109.2036 108.9964 109.4919 108.0399 109.989 109.3196 110.3897 109.4674 109.3496 108.297 110.6805 108.7335 111.5988 108.9855 109.1937 107.5633 110.7568 111.5628 108.8176 108.8332 109.2011 107.5919 119.5245 124.8298 115.6107 118.9505 120.0092 121.0401 119.6778 118.777 121.4672 117.7613 121.5527 120.6834 118.1615 117.8928 123.9455 109.7571 113.107 109.7649 107.9213 108.2154 107.937 112.7083 109.0075 105.7726 108.8806 109.6081 110.8502 119.9928 119.3826 120.5992 124.3916 115.7768 119.8275 119.1576 125.8295 115.0115 119.0638 115.5826 125.349 108.7232 107.7712 113.0771 108.5954 109.3273 109.2467 127.1101 117.6312 115.235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 20 20 15 15 15 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 19 19 19 12 12 12 19 19 19 12 12 12 13 13 13 16 16 22 22 9 9 22 22 9 9 16 16 8 8 8 25 25 25 8 8 8 20 20 20 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 18 18 6 6 15 15 2 2 14 14 8 8 15 15 16 16 23 23 16 16 21 21 1 1 14 14 8 8 41 41 3 3 17 17 22 22 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 15 15 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 9 9 9 9 16 16 16 16 22 22 22 22 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 14 16 9 35 36 12 27 28 12 27 28 13 29 30 13 29 30 15 18 15 18 10 31 32 10 31 32 11 33 34 11 33 34 37 38 39 37 38 39 20 25 20 25 15 17 15 17 24 41 24 41 2 35 36 2 35 36 42 43 44 42 43 44 7 31 32 7 31 32 7 31 32 7 33 34 7 33 34 7 33 34 2 16 2 16 1 21 1 21 8 17 8 17 21 23 21 23 18 40 18 40 3 24 3 24 17 40 17 40 23 26 23 26 22 26 22 26 4 5 4 5 159.2642 -20.9199 53.071 -67.9381 172.8212 -57.0136 63.7318 -176.6628 156.9612 -82.2934 37.312 56.3367 176.5565 -64.4165 -156.6571 -36.4372 82.5897 -151.1396 26.6092 64.7363 -117.5148 -59.168 -178.8513 62.6612 176.2899 56.6067 -61.8808 58.006 -63.3915 178.054 -177.4318 61.1707 -57.3838 -177.5348 61.886 -58.7189 58.714 -61.8653 177.5299 37.5037 -88.0014 -144.2092 90.2857 -8.1259 175.0398 173.6072 -3.2271 -175.9521 3.3071 2.3027 -178.4381 -60.2265 60.855 -177.7351 63.6679 -175.2506 -53.8407 -60.0123 -177.5418 61.6063 177.9298 60.4003 -60.4517 58.0234 177.5552 -65.2081 -64.5184 55.0134 172.2501 177.4941 -62.9742 54.2626 -56.0521 66.9405 -175.8707 -176.1824 -53.1898 63.999 65.3251 -171.6823 -54.4935 -0.7447 179.4414 -178.6956 1.4905 4.2181 -175.6296 -177.9541 2.1982 -1.1312 175.6157 178.6809 -4.5723 -179.3477 0.0673 3.8769 -176.708 -0.2613 177.9189 -179.6818 -1.5015 -175.8171 3.7749 3.581 -176.827 177.3023 -0.8555 -2.8497 178.9925 1.9116 -177.3473 -177.3196 3.4215 174.8779 -5.9417 -4.6826 174.4978 162.6335 -15.7204 -16.5723 165.0738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00334 0.00342 0.00459 0.00477 0.00605 0.00709 0.00764 0.00876 0.00996 0.01080 0.01219 0.01258 0.01423 0.01541 0.01648 0.01739 0.01808 0.01895 0.02024 0.02230 0.02359 0.02478 0.02578 0.02901 0.03342 0.03590 0.04103 0.04427 0.04490 0.04549 0.04590 0.04792 0.05804 0.05894 0.06103 0.06226 0.06269 0.06273 0.06430 0.07007 0.07567 0.08089 0.08335 0.08432 0.09028 0.09120 0.09439 0.09901 0.10045 0.10544 0.10660 0.11832 0.12133 0.13033 0.13086 0.13501 0.13670 0.15460 0.16731 0.16839 0.17077 0.17229 0.17400 0.18215 0.18275 0.18524 0.18861 0.19280 0.19505 0.19976 0.20632 0.20780 0.21065 0.21657 0.22196 0.22597 0.23732 0.24871 0.25118 0.25938 0.26700 0.27358 0.28204 0.28410 0.29004 0.29867 0.30303 0.30498 0.30906 0.31491 0.31804 0.32339 0.32732 0.33158 0.33399 0.33616 0.33673 0.33735 0.33863 0.34310 0.34365 0.34589 0.34826 0.34958 0.35268 0.35387 0.35764 0.35934 0.36460 0.36824 0.36996 0.37736 0.37984 0.39370 0.39757 0.40562 0.42221 0.42673 0.44055 0.48734 0.50914 0.51577 0.52101 0.57065 0.73656 0.75308 Angle between quadratic step and forces= 69.96 degrees. 1 2 0.00000568 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.56959 2.59414 2.73521 2.34926 2.37278 2.39047 2.76761 2.77655 2.64994 2.76586 2.76577 2.75454 2.68470 2.62399 2.56508 2.72540 2.79061 2.88848 2.07868 2.06373 2.88480 2.06036 2.08455 2.07092 2.09309 2.09302 2.07087 2.65727 2.67838 2.66468 2.65718 2.65165 2.81419 2.60215 2.06872 2.09066 2.06865 2.06686 2.05690 2.04727 2.59208 2.04669 2.76661 2.91773 2.06140 2.06398 2.07241 1.96378 1.95742 2.10510 2.05896 1.92287 1.94803 1.94742 2.07939 2.09172 2.11168 1.88198 1.94066 1.98757 1.90446 1.95408 1.90596 1.90235 1.91099 1.88565 1.91967 1.90799 1.92666 1.91057 1.90851 1.89014 1.93174 1.89776 1.94777 1.90216 1.90579 1.87733 1.93307 1.94714 1.89923 1.89950 1.90592 1.87783 2.08610 2.17869 2.01779 2.07608 2.09456 2.11255 2.08877 2.07305 2.12000 2.05532 2.12149 2.10632 2.06231 2.05762 2.16326 1.91562 1.97409 1.91576 1.88358 1.88871 1.88386 1.96713 1.90254 1.84608 1.90033 1.91302 1.93470 2.09427 2.08362 2.10485 2.17104 2.02069 2.09138 2.07969 2.19614 2.00733 2.07805 2.01730 2.18775 1.89758 1.88096 1.97357 1.89535 1.90812 1.90671 2.21849 2.05305 2.01123 2.77968 -0.36512 0.92626 -1.18574 3.01630 -0.99508 1.11233 -3.08335 2.73949 -1.43629 0.65122 0.98326 3.08149 -1.12428 -2.73418 -0.63595 1.44146 -2.63788 0.46442 1.12986 -2.05102 -1.03268 -3.12154 1.09365 3.07684 0.98797 -1.08002 1.01240 -1.10639 3.10763 -3.09677 1.06763 -1.00154 -3.09857 1.08011 -1.02484 1.02475 -1.07975 3.09848 0.65456 -1.53591 -2.51692 1.57578 -0.14182 3.05502 3.03002 -0.05632 -3.07094 0.05772 0.04019 -3.11433 -1.05115 1.06212 -3.10206 1.11121 -3.05870 -0.93970 -1.04741 -3.09869 1.07523 3.10546 1.05418 -1.05508 1.01270 3.09892 -1.13810 -1.12606 0.96016 3.00633 3.09786 -1.09911 0.94706 -0.97829 1.16833 -3.06952 -3.07496 -0.92834 1.11699 1.14014 -2.99642 -0.95109 -0.01300 3.13184 -3.11883 0.02601 0.07362 -3.06531 -3.10589 0.03837 -0.01974 3.06507 3.11857 -0.07980 -3.13021 0.00118 0.06767 -3.08414 -0.00456 3.10527 -3.13604 -0.02621 -3.06859 0.06588 0.06250 -3.08621 3.09451 -0.01493 -0.04974 3.12401 0.03336 -3.09529 -3.09481 0.05972 3.05219 -0.10370 -0.08173 3.04556 2.83849 -0.27437 -0.28924 2.88108 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 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 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 2.56959 2.59414 2.73520 2.34926 2.37277 2.39047 2.76762 2.77655 2.64994 2.76587 2.76577 2.75454 2.68470 2.62399 2.56508 2.72541 2.79061 2.88848 2.07868 2.06373 2.88480 2.06036 2.08455 2.07092 2.09309 2.09302 2.07087 2.65727 2.67838 2.66468 2.65718 2.65165 2.81419 2.60215 2.06872 2.09066 2.06865 2.06686 2.05690 2.04727 2.59208 2.04669 2.76661 2.91772 2.06140 2.06398 2.07241 1.96378 1.95741 2.10510 2.05896 1.92288 1.94803 1.94742 2.07939 2.09172 2.11168 1.88198 1.94066 1.98757 1.90445 1.95407 1.90596 1.90235 1.91100 1.88565 1.91967 1.90799 1.92666 1.91057 1.90851 1.89014 1.93174 1.89776 1.94777 1.90216 1.90579 1.87733 1.93307 1.94714 1.89923 1.89950 1.90592 1.87783 2.08609 2.17869 2.01779 2.07608 2.09456 2.11255 2.08877 2.07305 2.12000 2.05532 2.12149 2.10632 2.06231 2.05762 2.16326 1.91562 1.97409 1.91576 1.88358 1.88871 1.88386 1.96713 1.90254 1.84608 1.90032 1.91302 1.93470 2.09427 2.08362 2.10485 2.17104 2.02069 2.09138 2.07969 2.19614 2.00733 2.07805 2.01730 2.18775 1.89758 1.88096 1.97357 1.89535 1.90812 1.90671 2.21849 2.05305 2.01123 2.77969 -0.36512 0.92626 -1.18574 3.01630 -0.99508 1.11232 -3.08336 2.73949 -1.43629 0.65122 0.98327 3.08150 -1.12427 -2.73418 -0.63595 1.44146 -2.63789 0.46441 1.12987 -2.05101 -1.03267 -3.12154 1.09365 3.07684 0.98797 -1.08002 1.01239 -1.10640 3.10762 -3.09677 1.06763 -1.00154 -3.09856 1.08012 -1.02484 1.02475 -1.07975 3.09848 0.65457 -1.53591 -2.51693 1.57578 -0.14183 3.05501 3.03002 -0.05632 -3.07094 0.05773 0.04019 -3.11433 -1.05115 1.06212 -3.10207 1.11121 -3.05870 -0.93970 -1.04743 -3.09871 1.07522 3.10545 1.05417 -1.05509 1.01270 3.09892 -1.13809 -1.12605 0.96017 3.00634 3.09786 -1.09910 0.94706 -0.97830 1.16833 -3.06953 -3.07497 -0.92834 1.11699 1.14013 -2.99643 -0.95110 -0.01300 3.13184 -3.11883 0.02601 0.07362 -3.06531 -3.10589 0.03837 -0.01974 3.06507 3.11857 -0.07980 -3.13021 0.00118 0.06767 -3.08414 -0.00456 3.10527 -3.13604 -0.02621 -3.06859 0.06588 0.06250 -3.08622 3.09451 -0.01493 -0.04974 3.12401 0.03337 -3.09529 -3.09481 0.05972 3.05219 -0.10370 -0.08173 3.04556 2.83848 -0.27438 -0.28925 2.88108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000035 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.587682e-11 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 21 22 22 23 24 25 25 25 18 15 20 23 26 26 10 11 14 12 13 19 9 16 22 20 25 12 27 28 13 29 30 31 32 33 34 15 18 16 17 21 23 21 37 38 39 35 36 40 24 41 24 26 42 43 44 1.3598 1.3728 1.4474 1.2432 1.2556 1.265 1.4646 1.4693 1.4023 1.4636 1.4636 1.4576 1.4207 1.3886 1.3574 1.4422 1.4767 1.5285 1.1 1.0921 1.5266 1.0903 1.1031 1.0959 1.1076 1.1076 1.0959 1.4062 1.4173 1.4101 1.4061 1.4032 1.4892 1.377 1.0947 1.1063 1.0947 1.0937 1.0885 1.0834 1.3717 1.0831 1.464 1.544 1.0908 1.0922 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 10 10 11 12 12 13 9 9 16 8 8 20 6 6 6 12 12 27 6 6 6 13 13 29 7 7 7 10 10 31 7 7 7 11 11 33 6 6 15 2 2 14 8 8 15 16 16 21 1 1 14 7 7 7 37 37 38 2 2 2 9 9 35 17 17 18 8 8 24 3 3 17 22 22 23 9 9 9 42 42 43 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 20 11 14 14 13 19 19 16 22 22 20 25 25 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 15 18 18 14 16 16 15 17 17 21 23 23 14 21 21 37 38 39 38 39 39 9 35 36 35 36 36 18 40 40 24 41 41 17 24 24 23 26 26 42 43 44 43 44 44 5 24 24 112.5161 112.1517 120.6133 117.97 110.1726 111.6139 111.5788 119.1402 119.8468 120.9904 107.8296 111.1917 113.8793 109.1173 111.9603 109.2036 108.9964 109.4919 108.0399 109.989 109.3196 110.3897 109.4674 109.3496 108.297 110.6805 108.7335 111.5988 108.9855 109.1937 107.5633 110.7568 111.5628 108.8176 108.8332 109.2011 107.5919 119.5245 124.8298 115.6107 118.9505 120.0092 121.0401 119.6778 118.777 121.4672 117.7613 121.5527 120.6834 118.1615 117.8928 123.9455 109.7571 113.107 109.7649 107.9213 108.2154 107.937 112.7083 109.0075 105.7726 108.8806 109.6081 110.8502 119.9928 119.3826 120.5992 124.3916 115.7768 119.8275 119.1576 125.8295 115.0115 119.0638 115.5826 125.349 108.7232 107.7712 113.0771 108.5954 109.3273 109.2467 127.1101 117.6312 115.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 20 20 15 15 15 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 19 19 19 12 12 12 19 19 19 12 12 12 13 13 13 16 16 22 22 9 9 22 22 9 9 16 16 8 8 8 25 25 25 8 8 8 20 20 20 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 18 18 6 6 15 15 2 2 14 14 8 8 15 15 16 16 23 23 16 16 21 21 1 1 14 14 8 8 41 41 3 3 17 17 22 22 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 15 15 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 9 9 9 9 16 16 16 16 22 22 22 22 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 14 16 9 35 36 12 27 28 12 27 28 13 29 30 13 29 30 15 18 15 18 10 31 32 10 31 32 11 33 34 11 33 34 37 38 39 37 38 39 20 25 20 25 15 17 15 17 24 41 24 41 2 35 36 2 35 36 42 43 44 42 43 44 7 31 32 7 31 32 7 31 32 7 33 34 7 33 34 7 33 34 2 16 2 16 1 21 1 21 8 17 8 17 21 23 21 23 18 40 18 40 3 24 3 24 17 40 17 40 23 26 23 26 22 26 22 26 4 5 4 159.2642 -20.9199 53.071 -67.9381 172.8212 -57.0136 63.7318 -176.6628 156.9612 -82.2934 37.312 56.3367 176.5565 -64.4165 -156.6571 -36.4372 82.5897 -151.1396 26.6092 64.7363 -117.5148 -59.168 -178.8513 62.6612 176.2899 56.6067 -61.8808 58.006 -63.3915 178.054 -177.4318 61.1707 -57.3838 -177.5348 61.886 -58.7189 58.714 -61.8653 177.5299 37.5037 -88.0014 -144.2092 90.2857 -8.1259 175.0398 173.6072 -3.2271 -175.9521 3.3071 2.3027 -178.4381 -60.2265 60.855 -177.7351 63.6679 -175.2506 -53.8407 -60.0123 -177.5418 61.6063 177.9298 60.4003 -60.4517 58.0234 177.5552 -65.2081 -64.5184 55.0134 172.2501 177.4941 -62.9742 54.2626 -56.0521 66.9405 -175.8707 -176.1824 -53.1898 63.999 65.3251 -171.6823 -54.4935 -0.7447 179.4414 -178.6956 1.4905 4.2181 -175.6296 -177.9541 2.1982 -1.1312 175.6157 178.6809 -4.5723 -179.3477 0.0673 3.8769 -176.708 -0.2613 177.9189 -179.6818 -1.5015 -175.8171 3.7749 3.581 -176.827 177.3023 -0.8555 -2.8497 178.9925 1.9116 -177.3473 -177.3196 3.4215 174.8779 -5.9417 -4.6826 174.4978 162.6335 -15.7204 -16.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 44 44 44 1.00e+00 60 F 0.000000 4.773436 0.000000 5.009584 6.025903 0.000000 7.743007 7.403184 2.917350 0.000000 8.480223 6.822406 4.303464 2.256857 0.000000 2.861700 2.761805 6.464338 8.657506 8.699602 0.000000 4.994749 4.912164 9.286607 11.507733 11.449236 2.856378 0.000000 5.494029 2.784321 4.094213 4.779099 4.046815 4.845863 7.473526 0.000000 6.312925 2.405556 5.510142 5.975703 4.834021 5.011396 7.304306 1.420682 0.000000 2.732644 4.138958 7.150121 9.523452 9.816570 1.464559 2.461450 6.110513 6.381313 0.000000 3.897606 2.999491 7.369733 9.491699 9.286768 1.469285 2.460925 5.346470 5.230618 2.434437 0.000000 4.248797 4.739373 8.576713 10.812381 10.953517 2.438768 1.463633 7.096870 7.116392 1.528516 2.853732 0.000000 5.066760 3.822532 8.766344 10.797344 10.503077 2.454118 1.463581 6.477319 6.140990 2.865199 1.526573 2.400359 0.000000 2.382643 2.393853 5.082089 7.273297 7.398031 1.402287 4.255879 3.712234 4.186727 2.490588 2.461272 3.732089 3.724355 0.000000 3.632584 1.372758 4.815592 6.542349 6.327598 2.426344 5.122217 2.419780 2.784054 3.722735 3.094892 4.725244 4.271841 1.406166 0.000000 4.105757 2.410201 3.636210 5.153561 4.976032 3.724716 6.501107 1.388558 2.422320 4.900581 4.415165 6.031805 5.664894 2.451629 1.410089 0.000000 3.634276 3.702325 2.359494 4.439356 4.858012 4.271827 7.126622 2.405228 3.702489 5.177392 5.145574 6.509799 6.495791 2.870778 2.456738 1.406120 0.000000 1.359771 3.653255 4.189622 6.728642 7.258567 2.499110 5.174550 4.135520 4.984522 3.011218 3.584354 4.489787 4.893328 1.417338 2.389378 2.746991 2.407665 0.000000 6.393528 5.978706 10.678334 12.817490 12.676668 4.227035 1.457640 8.660824 8.346072 3.768621 3.767776 2.416330 2.415785 5.626441 6.381246 7.782426 8.487131 6.588923 0.000000 5.940790 1.447409 6.163028 6.954182 6.054333 4.151833 6.208852 2.313666 1.442220 5.459508 4.419630 5.986051 5.093462 3.630303 2.345470 2.675364 4.053307 4.704189 7.147565 0.000000 2.344565 4.169384 2.814453 5.428699 6.163648 3.764984 6.524588 3.672624 4.825774 4.357977 4.779971 5.817180 6.142332 2.466701 2.797288 2.405035 1.403195 1.376997 7.930556 4.890342 0.000000 6.296968 4.136597 3.609606 3.575770 2.696920 6.074993 8.776387 1.357380 2.404223 7.264000 6.641694 8.329869 7.817025 4.839722 3.667162 2.389879 2.766053 4.972065 9.986064 3.511977 4.168291 0.000000 4.857577 4.934396 1.243177 2.992959 3.736655 5.760517 8.615712 2.854322 4.272008 6.629226 6.604067 7.973125 7.963288 4.359859 3.826169 2.527134 1.489203 3.774672 9.972487 4.960149 2.513830 2.444566 0.000000 6.107529 5.049397 2.412400 2.399734 2.376860 6.508334 9.327694 2.413980 3.693684 7.542612 7.226068 8.762744 8.509256 5.153523 4.254313 2.848104 2.490924 4.896969 10.617337 4.666474 3.793405 1.371669 1.464026 0.000000 6.760617 2.959778 6.111074 6.652603 5.337353 5.397398 7.488562 2.390784 1.476729 6.850010 5.242235 7.566736 6.187827 4.683888 3.412796 3.189132 4.383563 5.503294 8.526051 2.446434 5.417444 3.196124 4.939084 4.395105 0.000000 7.511976 6.498471 3.097467 1.255619 1.264984 8.046223 10.865372 3.765505 4.856224 9.053033 8.763503 10.274453 10.037609 6.689365 5.781893 4.381518 3.963904 6.361946 12.144296 5.939696 5.169421 2.468687 2.672616 1.543994 5.485962 0.000000 2.470291 4.887727 7.307292 9.871203 10.278622 2.135375 2.740075 6.690527 7.053300 1.099992 2.751058 2.154283 3.299183 2.979130 4.331313 5.408882 5.505781 3.154850 4.062852 6.268460 4.504026 7.794575 6.922159 7.958868 7.379630 9.461605 0.000000 2.538172 4.423336 6.757120 9.106292 9.577106 2.095173 3.399820 6.076562 6.502045 1.092080 3.372158 2.154757 3.838728 2.642167 3.838143 4.839186 4.942383 2.852735 4.563069 5.598033 4.060251 7.123211 6.315763 7.282667 7.169917 8.739346 1.773878 0.000000 4.439222 2.365566 7.151986 9.050378 8.623356 2.099409 3.396869 4.679793 4.397344 3.370440 1.090296 3.820941 2.151411 2.594360 2.716957 3.957056 4.885887 3.825131 4.559515 3.700777 4.807735 5.991008 6.271440 6.710031 4.246238 8.218140 3.749304 4.179597 0.000000 3.762453 3.886915 7.509290 9.813545 9.716557 2.122494 2.752950 5.931266 5.941828 2.736022 1.103097 3.296845 2.159431 2.929035 3.746420 4.919592 5.447711 3.712985 4.080406 5.311165 4.912333 7.156228 6.870264 7.614874 5.791133 9.142097 2.593614 3.732210 1.777844 0.000000 4.624552 5.793085 9.197597 11.528006 11.817178 3.383164 2.091283 8.049438 8.147048 2.151098 3.841565 1.095883 3.346522 4.585565 5.680666 6.927231 7.265925 5.117960 2.626731 7.022173 6.435068 9.239136 8.699621 9.579745 8.631788 11.073434 2.439490 2.494825 4.858136 4.099848 0.000000 4.786712 4.476635 8.663947 10.683670 10.732989 2.724514 2.136011 6.880268 6.801243 2.162494 3.276795 1.107618 2.700761 3.894683 4.643850 5.942001 6.543335 4.793994 2.716853 5.548849 6.021769 8.111580 7.972391 8.632851 7.397769 10.110716 3.065584 2.447532 4.047268 3.988187 1.777733 0.000000 5.573086 3.442096 8.874073 10.679893 10.258970 2.750697 2.135493 6.214452 5.722498 3.305049 2.156104 2.706145 1.107580 3.899280 4.167858 5.560727 6.541120 5.205371 2.710015 4.523422 6.365140 7.566146 7.974421 8.373447 5.902839 9.868785 4.004358 4.087052 2.432169 3.066266 3.703525 2.533769 0.000000 5.873900 4.462511 9.494275 11.496686 11.079099 3.396544 2.092284 7.080217 6.625220 3.844946 2.152141 3.347033 1.095857 4.567668 5.013558 6.360849 7.236563 5.715591 2.633416 5.669142 6.931093 8.420332 8.676304 9.168093 6.444977 10.683436 4.089840 4.868630 2.501806 2.444734 4.166064 3.703603 1.778007 0.000000 6.015288 2.079048 6.074472 6.737720 5.994678 4.400660 6.494564 2.552412 2.072955 5.535970 4.957760 6.044904 5.552717 3.841593 2.667974 2.864698 4.080575 4.795747 7.393920 1.093734 4.905956 3.561952 4.906222 4.609770 3.377957 5.813751 6.434913 5.474415 4.421168 5.899165 7.010282 5.474449 4.905021 6.264203 0.000000 6.780704 2.033773 7.222570 7.892541 6.793894 4.666660 6.299072 3.268102 2.078068 5.964659 4.672013 6.257006 5.084071 4.410845 3.238730 3.718857 5.113557 5.609272 7.067632 1.088467 5.911219 4.387606 6.009914 5.627621 2.650710 6.821934 6.798075 6.218189 3.879675 5.609301 7.317181 5.756925 4.381332 5.519894 1.796794 0.000000 7.040916 6.401881 11.271593 13.400560 13.147275 4.830454 2.098077 9.111994 8.701716 4.555418 4.056393 3.363944 2.656171 6.209205 6.892392 8.293771 9.056274 7.211119 1.094719 7.564374 8.545444 10.455673 10.539426 11.141748 8.706365 12.672371 4.722401 5.455430 4.728732 4.230253 3.620784 3.723552 3.053014 2.399008 7.939055 7.384965 0.000000 6.876025 5.861415 10.876508 12.837129 12.601998 4.496291 2.148124 8.589745 8.168841 4.167620 4.160143 2.737074 2.736247 5.844825 6.426650 7.824723 8.633561 6.916823 1.106331 6.872566 8.204272 9.915481 10.095906 10.630032 8.451060 12.127787 4.698928 4.822734 4.809144 4.709564 3.040375 2.570487 2.562429 3.050010 7.032421 6.697681 1.779811 0.000000 6.629588 6.840267 11.163862 13.410074 13.416637 4.825119 2.098149 9.447285 9.234827 4.051591 4.555567 2.656986 3.363575 6.213111 7.108138 8.483279 9.064243 7.014978 1.094684 8.033200 8.376194 10.744777 10.545477 11.286524 9.477480 12.812396 4.206105 4.723096 5.452749 4.741802 2.392180 3.062990 3.718338 3.625760 8.200695 8.023148 1.773679 1.779961 0.000000 2.578738 5.252680 2.507026 5.354639 6.448303 4.638673 7.276999 4.551802 5.794709 5.008034 5.666015 6.509515 7.025915 3.441287 3.880581 3.390209 2.152756 2.142089 8.689902 5.940646 1.083368 4.817208 2.715776 4.155440 6.361541 5.336952 4.995737 4.612916 5.774828 5.669083 7.000083 6.785919 7.320476 7.809488 5.906530 6.975275 9.323514 9.023984 9.042882 0.000000 7.345694 4.699351 4.521665 3.841568 2.317619 6.914820 9.514959 2.072227 2.549190 8.155722 7.380724 9.129310 8.471508 5.757893 4.489253 3.340307 3.847388 6.007736 10.658598 3.796328 5.248529 1.083063 3.434404 2.128931 3.232506 2.617498 8.734185 8.045760 6.638597 7.944947 10.073732 8.840778 8.132453 9.017109 3.856375 4.482822 11.088283 10.517994 11.468021 5.894641 0.000000 7.300727 3.941435 5.934246 6.158995 4.665946 6.267488 8.470761 2.632803 2.098773 7.704831 6.152222 8.524978 7.188347 5.412892 4.160743 3.610019 4.577616 6.031425 9.553058 3.367658 5.725013 2.974996 4.820792 4.087107 1.090845 4.960447 8.168343 7.979187 5.170601 6.598400 9.572695 8.393961 6.960490 7.423626 4.162600 3.637593 9.721968 9.514421 10.490229 6.561526 2.825250 0.000000 7.570036 3.339889 7.179514 7.586750 6.104831 5.875221 7.648731 3.314911 2.087634 7.327181 5.553128 7.851465 6.272089 5.372304 4.126748 4.126759 5.398406 6.347422 8.541010 2.682678 6.390018 4.105365 5.990645 5.378659 1.092209 6.386453 7.912121 7.717143 4.507938 6.171314 8.940414 7.610409 5.873290 6.417806 3.645278 2.423962 8.642072 8.380130 9.548515 7.369951 3.958674 1.772771 0.000000 6.081812 2.702484 6.018261 7.004899 5.949172 4.738684 6.782258 2.712680 2.157080 6.195066 4.434088 6.957490 5.486209 4.092935 3.020853 3.036192 4.164288 4.917034 7.881998 2.765307 4.982973 3.682410 4.925375 4.687213 1.096670 5.922311 6.612008 6.623792 3.426430 4.856260 8.011511 6.931644 5.370979 5.687119 3.774948 3.035915 8.014053 7.930664 8.818190 5.928568 3.975523 1.784515 1.784735 0.000000 0.4711219 0.1099440 0.0925560 1 -1278.50612546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.66D-14 1.00D-09 XBig12= 3.71D+02 9.53D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.66D-14 1.00D-09 XBig12= 8.25D+01 1.03D+00. 132 vectors produced by pass 2 Test12= 3.66D-14 1.00D-09 XBig12= 6.23D-01 5.77D-02. 132 vectors produced by pass 3 Test12= 3.66D-14 1.00D-09 XBig12= 3.17D-03 5.11D-03. 132 vectors produced by pass 4 Test12= 3.66D-14 1.00D-09 XBig12= 7.97D-06 1.73D-04. 101 vectors produced by pass 5 Test12= 3.66D-14 1.00D-09 XBig12= 1.02D-08 6.46D-06. 33 vectors produced by pass 6 Test12= 3.66D-14 1.00D-09 XBig12= 1.13D-11 2.51D-07. 3 vectors produced by pass 7 Test12= 3.66D-14 1.00D-09 XBig12= 1.22D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 797 with 135 vectors. Isotropic polarizability for W= 0.000000 306.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT32798.800S 2021-09-25T18:08:08.000 -14.42173 -14.39228 -14.34578 -14.32516 -10.27911 -10.27238 -10.25940 -10.25038 -10.24294 -10.24103 -10.23925 -10.23029 -10.21721 -10.21155 -10.21091 -10.20508 -10.20499 -10.19906 -10.19817 -10.19218 -10.17060 -1.21742 -1.09131 -1.03151 -0.99511 -0.97966 -0.95240 -0.91379 -0.90067 -0.89239 -0.84603 -0.78225 -0.77147 -0.76358 -0.74260 -0.72909 -0.70811 -0.67330 -0.65407 -0.64611 -0.63973 -0.62010 -0.58074 -0.56776 -0.55891 -0.54638 -0.53839 -0.51700 -0.51036 -0.49599 -0.48614 -0.47483 -0.47050 -0.46629 -0.46129 -0.45587 -0.45194 -0.44904 -0.44462 -0.44300 -0.43065 -0.41880 -0.41599 -0.40919 -0.40111 -0.39920 -0.39414 -0.38419 -0.37847 -0.37480 -0.37407 -0.36695 -0.36182 -0.35604 -0.35297 -0.34944 -0.34571 -0.33656 -0.33435 -0.31734 -0.27171 -0.26855 -0.24688 -0.23480 -0.21722 -0.20975 -0.20469 -0.20277 -0.19700 -0.18851 -0.03781 -0.01352 0.02144 0.07023 0.07236 0.09581 0.10014 0.10607 0.12088 0.12434 0.13124 0.13465 0.14014 0.14637 0.15261 0.15566 0.15846 0.16378 0.16932 0.17160 0.17459 0.17921 0.18270 0.18502 0.18662 0.19585 0.19905 0.21030 0.21097 0.21972 0.22449 0.23225 0.24545 0.25232 0.25840 0.26135 0.26290 0.26746 0.27620 0.29713 0.30477 0.31888 0.33252 0.35990 0.37457 0.37726 0.39030 0.40842 0.43302 0.45110 0.46997 0.48259 0.48979 0.49519 0.49874 0.51156 0.51598 0.51926 0.52343 0.53121 0.53659 0.54367 0.54923 0.55544 0.56270 0.56635 0.57298 0.57694 0.58262 0.58557 0.58835 0.60137 0.61180 0.62335 0.62541 0.63614 0.64001 0.64303 0.64779 0.66035 0.67288 0.67801 0.69284 0.70374 0.70849 0.71209 0.72525 0.73188 0.74351 0.74920 0.75392 0.77267 0.77380 0.77859 0.78786 0.79193 0.79489 0.79724 0.80254 0.80764 0.81896 0.82800 0.83435 0.84472 0.84702 0.85627 0.86147 0.86953 0.87116 0.87721 0.88501 0.88770 0.89461 0.89912 0.90729 0.91514 0.91996 0.92471 0.93542 0.94030 0.94859 0.95433 0.96123 0.96275 0.96754 0.97130 0.97500 0.99132 1.01769 1.02135 1.03335 1.03858 1.04618 1.05274 1.06485 1.07913 1.10679 1.10869 1.11817 1.12806 1.14036 1.16737 1.17666 1.18936 1.20160 1.21161 1.22475 1.23516 1.24404 1.24769 1.26071 1.26476 1.27783 1.28411 1.30317 1.31513 1.31747 1.32254 1.34832 1.35796 1.36775 1.37534 1.39771 1.40355 1.41153 1.41953 1.42432 1.43330 1.44201 1.44690 1.46864 1.47236 1.49161 1.51824 1.53409 1.53979 1.55030 1.57083 1.57653 1.60788 1.61799 1.62508 1.64863 1.66101 1.66545 1.68364 1.69297 1.70380 1.70849 1.71738 1.72724 1.74011 1.74166 1.74769 1.76478 1.78032 1.78323 1.79586 1.80809 1.81634 1.83391 1.84001 1.84526 1.85564 1.86308 1.86922 1.87645 1.87842 1.88595 1.89223 1.89686 1.90294 1.90932 1.91438 1.91845 1.92221 1.92937 1.93734 1.94171 1.94918 1.95369 1.96029 1.96610 1.96748 1.97374 1.98323 1.99173 2.00251 2.00500 2.02607 2.02923 2.03687 2.04039 2.04340 2.05289 2.05893 2.06380 2.06622 2.08248 2.08844 2.09533 2.10063 2.10142 2.10848 2.11766 2.12500 2.13362 2.14524 2.15682 2.16312 2.17840 2.19612 2.19977 2.20545 2.21329 2.22932 2.24809 2.25783 2.26591 2.26911 2.28476 2.30761 2.31324 2.32800 2.33622 2.35113 2.35592 2.36346 2.38700 2.39624 2.40528 2.41072 2.42792 2.43443 2.45393 2.46405 2.46989 2.48651 2.49533 2.50419 2.51028 2.51738 2.53216 2.53864 2.54875 2.57411 2.57639 2.58291 2.58658 2.59435 2.60660 2.61907 2.63088 2.63890 2.66209 2.67684 2.67798 2.68167 2.69728 2.70148 2.71296 2.71673 2.72021 2.72668 2.74028 2.74712 2.76031 2.76770 2.77167 2.78731 2.80438 2.80745 2.82115 2.83844 2.84257 2.85039 2.85906 2.86770 2.89018 2.90285 2.92152 2.92231 2.93222 2.94543 2.95608 2.97210 2.99974 3.00173 3.01490 3.02196 3.03054 3.05640 3.07632 3.08284 3.12676 3.14296 3.16416 3.19600 3.20252 3.21525 3.25120 3.25545 3.27396 3.29557 3.31169 3.31475 3.33618 3.38184 3.40420 3.40802 3.44375 3.45802 3.48114 3.48809 3.49720 3.52195 3.53916 3.60218 3.66705 3.89863 3.98828 4.01356 4.08001 4.11990 4.13255 4.14371 4.16614 4.23570 4.34915 4.36250 4.39449 4.41865 4.43773 4.46901 4.47633 4.51640 4.53041 4.54526 4.60999 4.65459 4.68944 4.73645 4.84886 4.97442 5.71021 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 F O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.307938 -0.558650 -0.592629 -0.649567 -0.668445 -0.530595 -0.441287 -0.463622 -0.304010 -0.029607 -0.045130 -0.034867 -0.028057 0.187483 0.315457 0.316342 0.009450 0.326229 -0.159842 0.143864 -0.222753 0.118070 0.349607 -0.104897 -0.173480 0.472312 0.098480 0.115687 0.126589 0.096320 0.106054 0.078499 0.079909 0.106184 0.152193 0.151747 0.111177 0.085569 0.111346 0.109342 0.138069 0.140192 0.141464 0.127737 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O O O N N N N C C C C C C C C C C C C C C C C C -0.307938 -0.558650 -0.592629 -0.649567 -0.668445 -0.530595 -0.441287 -0.463622 -0.304010 0.184559 0.177779 0.149686 0.158037 0.187483 0.315457 0.316342 0.009450 0.326229 0.148250 0.447805 -0.113410 0.256139 0.349607 -0.104897 0.235914 0.472312 -1.00000 416.532 11.336 330.945 -8.385 -12.922 171.667 439.205 21.463 423.429 -10.650 -12.396 200.407 -7.6905 0.0002 0.0002 0.0008 5.0680 10.7191 27.5336 46.2603 53.4389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2041 46.0651 53.3870 59.5925 80.6951 83.6608 102.1730 134.1122 160.6757 165.7308 184.5827 205.2090 212.1757 224.1469 242.0403 243.4900 258.4505 281.0275 295.4429 310.4749 329.2894 340.3366 362.3246 368.3084 395.7693 399.6597 420.0852 425.4743 435.2425 460.1532 493.4915 502.7035 514.7759 531.6302 552.1085 571.2590 591.6052 635.7488 644.2951 675.8202 685.3730 696.4206 735.6318 743.2215 766.3938 790.2545 809.1156 846.8140 856.9621 866.9258 884.0563 924.7172 926.1395 947.4563 954.0582 973.0954 1018.1443 1021.6100 1044.3881 1058.2770 1064.3758 1076.5533 1091.9663 1100.5103 1123.5563 1157.1196 1165.8834 1172.7358 1174.9181 1181.4960 1196.5000 1229.0034 1239.2579 1250.6844 1259.0150 1286.6318 1315.9947 1318.5873 1322.2540 1329.9539 1345.8055 1359.8294 1365.6331 1371.8834 1395.7882 1401.1077 1405.7633 1415.6763 1426.7224 1428.8811 1458.9217 1466.1811 1488.4179 1491.0617 1491.7808 1492.8594 1494.0736 1501.1686 1501.8992 1508.7569 1512.6171 1514.8951 1534.5088 1575.5934 1631.2631 1645.1358 1669.6803 1707.0486 2921.0551 2926.0441 2940.5889 2972.0294 3003.4334 3040.2259 3068.3903 3071.2158 3073.7538 3085.0261 3114.1383 3118.7944 3126.8594 3142.3717 3159.7357 3179.8607 3231.8118 3239.6336 5.7478 6.3081 5.8352 3.3534 5.0361 7.6052 5.8567 4.8171 4.0422 5.5679 5.8254 6.4385 1.1874 3.5276 3.9327 1.6158 2.1275 9.2378 2.3627 5.6236 2.4638 3.9861 2.7427 5.1171 7.0255 5.8004 5.6031 2.5212 4.6113 4.1521 5.6382 2.8440 4.0991 5.1219 6.0041 5.6081 3.3556 6.3748 8.1085 5.9621 6.4728 4.5268 6.7293 6.4242 6.5758 3.0860 7.2652 9.0941 4.6525 1.5488 1.3824 4.7916 3.9874 2.2973 1.4502 4.6007 2.7153 2.4684 2.9764 3.2908 2.8377 1.6847 1.8185 1.9364 2.0822 1.4607 1.9364 2.3050 2.3057 1.9358 2.1094 1.1009 2.2677 2.4358 2.5196 3.1849 4.0524 1.8600 1.5939 1.5022 1.7722 10.0576 1.8417 1.4616 2.2256 1.9553 3.1221 1.4540 1.7061 1.9693 1.1757 1.1924 1.0817 1.4131 1.0619 1.3672 1.0888 1.2965 1.4342 1.0602 1.0507 1.1229 7.0885 8.3867 9.0280 10.3048 10.5558 12.3559 1.0723 1.0699 1.0612 1.0731 1.0697 1.0401 1.0735 1.0889 1.0882 1.0644 1.1042 1.0940 1.0963 1.0903 1.1054 1.1063 1.0908 1.0911 0.0025 0.0079 0.0098 0.0070 0.0193 0.0314 0.0360 0.0510 0.0615 0.0901 0.1169 0.1597 0.0315 0.1044 0.1357 0.0564 0.0837 0.4299 0.1215 0.3194 0.1574 0.2720 0.2121 0.4090 0.6484 0.5459 0.5826 0.2689 0.5147 0.5180 0.8090 0.4235 0.6400 0.8529 1.0783 1.0783 0.6920 1.5181 1.9832 1.6044 1.7914 1.2936 2.1456 2.0908 2.2756 1.1355 2.8023 3.8423 2.0131 0.6858 0.6366 2.4140 2.0151 1.2151 0.7777 2.5667 1.6584 1.5178 1.9128 2.1714 1.8941 1.1504 1.2775 1.3817 1.5487 1.1523 1.5508 1.8678 1.8753 1.5921 1.7793 0.9797 2.0519 2.2448 2.3531 3.1064 4.1349 1.9054 1.6418 1.5655 1.8912 10.9576 2.0237 1.6207 2.5547 2.2616 3.6351 1.7169 2.0462 2.3690 1.4744 1.5102 1.4120 1.8510 1.3923 1.7953 1.4320 1.7215 1.9061 1.4219 1.4164 1.5183 9.8342 12.2668 14.1543 16.4322 17.3384 21.2137 5.3908 5.3972 5.4067 5.5845 5.6850 5.6641 5.9550 6.0512 6.0576 5.9685 6.3093 6.2697 6.3151 6.3431 6.5022 6.5907 6.7126 6.7467 5.7151 1.2965 2.0761 1.8073 2.1202 1.0328 2.3932 2.9760 11.4122 3.7657 1.6038 9.7680 1.3638 8.2259 6.1925 0.0803 7.4949 4.1427 3.0580 4.0479 9.4348 11.3435 6.6338 3.0398 3.2860 10.6134 0.4510 0.9851 0.8787 3.2462 1.4536 2.4226 0.3432 5.3363 11.8374 26.7810 21.9752 9.2276 15.9475 88.3915 9.8599 23.0951 2.9117 34.2045 30.5976 18.0178 35.7784 85.8434 11.9628 0.2624 17.2778 10.6572 107.2884 38.6280 6.6450 83.2088 241.7547 44.3841 22.5529 74.7379 124.0195 15.3962 17.4410 23.8293 60.2159 15.7660 62.0201 94.8065 42.6917 33.6194 31.8628 30.5409 73.4794 86.1526 33.5070 321.2192 15.9633 123.5989 48.4349 26.3535 27.7654 901.6112 9.4195 6.3724 23.0553 23.7892 52.0001 122.9524 14.6425 129.5729 10.7198 1.0348 2.6145 423.4823 18.8203 150.8670 2.2965 59.5415 113.1793 4.4627 5.3562 6.0848 42.4502 242.5788 26.2156 345.6222 20.3095 1177.6219 55.4366 96.0733 224.8934 145.6604 123.6600 46.7473 37.1702 77.8122 99.1265 52.1329 47.4067 32.4248 33.8651 13.9245 15.3052 21.6911 5.6498 5.4048 -0.01 -0.02 -0.12 0.01 -0.02 -0.13 -0.01 0.00 0.05 0.03 0.01 0.11 0.03 0.05 0.24 -0.00 -0.04 -0.08 -0.01 0.05 0.15 0.01 -0.01 -0.07 0.01 -0.01 -0.10 -0.02 -0.04 -0.06 0.06 0.02 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