Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 351.1954095999997 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;7;8;9;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.048,1.672,.5353;-1.8892,-2.83,-.5811;2.4413,3.4534,-1.083;3.1226,-2.521,-.407;5.445,-1.6954,.4885;5.8987,.4533,-.1497;-2.8393,-.2991,.0174;-5.6558,.1473,-.149;1.7968,1.2314,.4845;-3.3708,.7156,-.9011;-3.7749,-1.3612,.3996;-4.7142,1.2464,-.3954;-5.106,-.7636,.8624;-1.4657,-.5641,-.0192;.8363,.2273,.2199;-.5506,.459,.249;-6.9523,.6693,.2812;-1.0173,-1.8449,-.3231;1.2651,-1.0837,-.0923;.3482,-2.1091,-.3609;1.3619,2.5886,.8086;2.7183,-1.396,-.1405;3.1423,.9149,.4307;3.6591,-.2859,.1468;1.2338,3.4106,-.4578;5.1146,-.4348,.1362;-2.663,1.544,-.8703;-3.5608,.1958,-1.8401;-3.9721,-1.9248,-.5123;-3.3253,-1.8567,1.2601;-5.1522,1.8347,-1.2018;-4.5341,1.704,.5774;-4.8949,-.1435,1.7336;-5.8187,-1.5848,.9377;-6.994,.6861,1.3703;-7.0823,1.681,-.103;-7.747,.0299,-.103;.6976,-3.1136,-.5996;.3629,2.4908,1.2334;2.1649,3.0284,1.4001;3.8746,1.6963,.634;1.0217,4.4439,-.1831;.5763,2.8847,-1.15; g16 Output=mol.log NProcShared=52 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 18 19 19 20 21 21 21 22 23 23 24 25 25 16 18 25 22 26 26 10 11 14 12 13 17 15 21 23 12 27 28 13 29 30 31 32 33 34 16 18 16 19 35 36 37 20 20 22 38 25 39 40 24 24 41 26 42 43 1.3419 1.3406 1.3604 1.2248 1.35 1.2187 1.4682 1.4661 1.3994 1.4681 1.468 1.4624 1.4145 1.4616 1.3833 1.5304 1.09 1.09 1.5307 1.09 1.09 1.09 1.09 1.09 1.09 1.3986 1.3906 1.4064 1.4142 1.09 1.09 1.09 1.3913 1.4015 1.4872 1.09 1.5152 1.09 1.09 1.4832 1.3378 1.09 1.4631 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 12 12 13 15 15 21 7 7 7 12 12 27 7 7 7 13 13 29 8 8 8 10 10 31 8 8 8 11 11 33 7 7 16 9 9 16 1 1 14 8 8 8 35 35 36 2 2 14 15 15 20 18 18 19 9 9 9 25 25 39 4 4 19 9 9 24 22 22 23 3 3 3 21 21 42 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 11 14 14 13 17 17 21 23 23 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 16 18 18 16 19 19 14 15 15 35 36 37 36 37 37 14 20 20 20 22 22 19 38 38 25 39 40 39 40 40 19 24 24 24 41 41 23 26 26 21 42 43 42 43 43 6 24 24 115.6407 118.0232 119.7369 109.8751 110.5342 110.5403 119.9077 119.3934 120.6988 110.5327 105.8113 105.8111 107.2797 107.28 120.0 110.5438 105.779 105.7791 107.3062 107.3064 119.9999 111.0261 105.695 105.6948 107.1842 107.1842 120.0 111.0775 105.6777 105.6778 107.1793 107.1789 119.9999 119.9135 119.7767 120.3098 123.2847 119.568 117.1473 117.3633 121.2552 121.3816 109.4711 109.471 109.4708 109.4715 109.4714 109.4714 120.606 119.5736 119.8204 121.4779 119.8745 118.6476 119.863 119.7073 120.4297 110.0953 106.0092 106.0089 107.2722 107.2724 120.0002 121.5001 121.3474 117.1525 126.1147 118.8277 115.0576 117.8967 123.6014 118.5019 109.0338 104.9959 104.9962 108.6667 108.6667 120.0001 125.7489 109.6706 124.5805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 21 21 23 23 15 15 15 23 23 23 15 15 21 21 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 18 18 7 7 16 16 9 9 19 19 9 9 16 16 2 2 14 14 15 15 22 22 15 15 20 20 9 9 9 39 39 39 40 40 40 4 4 19 19 9 9 41 41 22 22 23 23 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 8 8 8 8 8 8 9 9 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 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 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 17 17 17 17 17 17 15 15 15 15 21 21 21 21 21 21 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 12 27 28 12 27 28 13 29 30 13 29 30 16 18 16 18 10 31 32 10 31 32 11 33 34 11 33 34 35 36 37 35 36 37 16 19 16 19 25 39 40 25 39 40 24 41 24 41 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 1 15 1 15 2 20 2 20 1 14 1 14 20 22 20 22 19 38 19 38 18 38 18 38 4 24 4 24 3 42 43 3 42 43 3 42 43 23 26 23 26 22 26 22 26 5 6 5 6 49.6314 165.4628 -66.2 -158.878 -43.0467 85.2905 -49.5848 66.2653 -165.4351 159.4437 -84.7063 43.5933 59.9606 -120.0083 -149.7461 30.285 60.0464 175.9455 -55.8527 -177.6905 -61.7914 66.4105 -60.0226 55.8866 -175.9315 177.7179 -66.3729 61.8091 -94.142 25.8582 145.858 27.7303 147.7305 -92.2696 0.0389 -179.9684 -179.8549 0.1379 -90.0025 25.7119 154.283 89.8898 -154.3957 -25.8246 -0.1349 179.8651 179.9722 -0.0278 -53.8168 -168.792 61.1582 -168.7282 76.2966 -53.7532 61.0945 -53.8808 176.0694 53.777 -61.2016 168.7555 -61.1165 -176.0951 53.862 168.6707 53.6922 -76.3508 0.0285 -179.9586 179.9972 0.0101 -0.0338 179.9433 179.9974 -0.0255 0.0201 -179.9933 -179.9728 0.0138 179.9838 -0.0234 -0.023 179.9698 179.9937 -0.0066 0.0163 -179.984 0.0084 -179.9914 -179.9845 0.0158 179.9626 -0.0976 -0.0444 179.8954 -59.6294 -173.5494 54.291 -174.5457 71.5343 -60.6254 55.2867 -58.6333 169.207 -179.9533 0.036 0.1068 -179.904 0.0075 -179.9823 -179.9925 0.0176 -29.9766 150.0114 150.0126 -29.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00424 0.00494 0.00555 0.00679 0.00969 0.01061 0.01138 0.01284 0.01501 0.01618 0.01700 0.01730 0.01759 0.01952 0.02033 0.02118 0.02138 0.02153 0.02198 0.02331 0.02650 0.02762 0.02936 0.03154 0.04196 0.04455 0.04680 0.04742 0.04885 0.05345 0.05463 0.05627 0.05856 0.05943 0.06072 0.06181 0.07138 0.07520 0.07801 0.08699 0.08841 0.08955 0.09026 0.09074 0.09471 0.09730 0.12180 0.12508 0.13000 0.14483 0.15326 0.15761 0.15854 0.15985 0.15997 0.16064 0.16114 0.16329 0.17328 0.21177 0.21328 0.21961 0.22415 0.23109 0.23336 0.23726 0.24125 0.24711 0.24978 0.25034 0.25113 0.25558 0.25686 0.26703 0.27853 0.29274 0.30412 0.30632 0.30866 0.32832 0.33152 0.33976 0.34276 0.34562 0.34696 0.34754 0.34783 0.34801 0.34811 0.34812 0.34813 0.34814 0.34816 0.34822 0.34832 0.34879 0.34937 0.34982 0.35134 0.35739 0.36101 0.36139 0.36539 0.38126 0.40537 0.41283 0.42422 0.43858 0.45163 0.46285 0.46760 0.47028 0.50803 0.51762 0.55484 0.55942 0.56446 0.57372 0.60730 0.72718 0.91642 0.94756 -1.25540871e-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 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 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 2.57351 2.56372 2.64085 2.34902 2.37201 2.39103 2.77866 2.76972 2.64459 2.76520 2.76560 2.75486 2.64287 2.78901 2.58057 2.88459 2.05919 2.08327 2.88843 2.07827 2.06310 2.07058 2.09304 2.09295 2.07072 2.64940 2.67069 2.66334 2.67859 2.09047 2.06860 2.06853 2.59371 2.65032 2.82003 2.04718 2.87016 2.05441 2.06164 2.74795 2.58581 2.04694 2.91907 2.06976 2.06595 1.95663 2.06791 2.10171 1.92395 1.94741 1.94820 2.17127 2.07065 2.03936 1.91740 1.91217 1.92432 1.91175 1.90986 1.88807 1.90286 1.95166 1.90629 1.90431 1.91106 1.88737 1.93201 1.89968 1.94822 1.90544 1.89911 1.87824 1.93221 1.94842 1.89802 1.90514 1.90114 1.87757 2.08692 2.18504 2.01057 2.17093 2.06579 2.04617 2.01918 2.08988 2.17397 1.97397 1.91529 1.91562 1.88388 1.88407 1.88881 2.07182 2.07163 2.13956 2.08432 2.14454 2.05428 2.11137 2.10750 2.06390 1.97088 1.92713 1.86052 1.92190 1.90154 1.87848 2.07801 2.20689 1.99825 2.22076 2.01864 2.04377 2.06570 2.19774 2.01964 1.90609 1.89737 1.89044 1.91399 1.95055 1.90456 2.21540 2.05568 2.01196 0.98850 3.08941 -1.11774 -2.72263 -0.62173 1.45430 -0.99778 1.10947 -3.08537 2.72575 -1.45019 0.63816 1.12206 -2.06028 -2.63747 0.46337 1.01381 3.10809 -1.10448 -3.09435 -1.00007 1.07054 -1.03201 1.09427 -3.12008 3.07661 -1.08030 0.98854 -1.08126 1.02331 3.09687 1.08013 -3.09848 -1.02492 -0.06215 3.10638 -3.13531 0.03322 -1.40490 0.75530 2.79081 1.66938 -2.45361 -0.41810 -0.03833 3.11063 -3.11665 0.03231 -0.98205 -3.07288 1.16498 -3.08321 1.10915 -0.93618 1.13291 -0.95792 -3.00325 1.01172 -1.13977 3.09791 -1.12430 3.00740 0.96189 3.09635 0.94486 -1.10065 -0.03385 3.12698 -3.13864 0.02218 0.06256 -3.09927 -3.11820 0.00316 0.01698 3.13861 3.13191 -0.02965 3.12831 -0.02470 0.01172 -3.14129 3.10164 -0.00823 -0.01973 -3.12959 0.01169 3.12233 -3.11908 -0.00844 -3.11672 0.01635 0.01365 -3.13647 -1.07112 3.13460 1.02023 3.04899 0.97152 -1.14284 0.99256 -1.08491 3.08391 3.11522 -0.04254 -0.01711 3.10832 0.03014 -3.09692 -3.11891 0.03721 -0.17068 2.98796 2.95512 -0.16943 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 2.57351 2.56372 2.64085 2.34902 2.37201 2.39103 2.77866 2.76972 2.64460 2.76520 2.76560 2.75486 2.64287 2.78901 2.58057 2.88459 2.05919 2.08327 2.88842 2.07827 2.06310 2.07058 2.09304 2.09295 2.07072 2.64940 2.67069 2.66334 2.67859 2.09047 2.06860 2.06853 2.59371 2.65032 2.82003 2.04718 2.87016 2.05441 2.06164 2.74795 2.58581 2.04694 2.91907 2.06976 2.06595 1.95663 2.06792 2.10171 1.92395 1.94740 1.94820 2.17127 2.07065 2.03936 1.91740 1.91217 1.92432 1.91175 1.90986 1.88807 1.90286 1.95166 1.90629 1.90431 1.91106 1.88737 1.93201 1.89968 1.94822 1.90544 1.89911 1.87824 1.93221 1.94842 1.89802 1.90514 1.90114 1.87757 2.08692 2.18504 2.01057 2.17093 2.06579 2.04617 2.01918 2.08988 2.17396 1.97397 1.91529 1.91562 1.88388 1.88407 1.88881 2.07182 2.07163 2.13956 2.08432 2.14454 2.05427 2.11137 2.10750 2.06390 1.97088 1.92713 1.86052 1.92190 1.90154 1.87848 2.07801 2.20689 1.99825 2.22076 2.01864 2.04377 2.06570 2.19774 2.01964 1.90609 1.89737 1.89044 1.91399 1.95055 1.90456 2.21540 2.05568 2.01195 0.98850 3.08941 -1.11774 -2.72263 -0.62173 1.45430 -0.99778 1.10947 -3.08537 2.72575 -1.45019 0.63816 1.12206 -2.06028 -2.63747 0.46338 1.01381 3.10809 -1.10448 -3.09435 -1.00007 1.07054 -1.03201 1.09427 -3.12008 3.07661 -1.08030 0.98854 -1.08127 1.02331 3.09687 1.08012 -3.09849 -1.02492 -0.06216 3.10637 -3.13531 0.03322 -1.40489 0.75530 2.79081 1.66938 -2.45361 -0.41810 -0.03833 3.11063 -3.11664 0.03232 -0.98205 -3.07288 1.16498 -3.08321 1.10915 -0.93618 1.13291 -0.95792 -3.00325 1.01172 -1.13977 3.09791 -1.12430 3.00740 0.96189 3.09635 0.94486 -1.10065 -0.03385 3.12698 -3.13865 0.02218 0.06256 -3.09927 -3.11820 0.00316 0.01698 3.13861 3.13191 -0.02965 3.12831 -0.02469 0.01172 -3.14128 3.10164 -0.00823 -0.01973 -3.12960 0.01169 3.12233 -3.11908 -0.00844 -3.11672 0.01635 0.01365 -3.13647 -1.07112 3.13460 1.02023 3.04899 0.97152 -1.14284 0.99256 -1.08491 3.08391 3.11522 -0.04254 -0.01711 3.10832 0.03014 -3.09692 -3.11891 0.03721 -0.17067 2.98797 2.95514 -0.16942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000049 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.008686e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 18 19 19 20 21 21 21 22 23 23 24 25 25 16 18 25 22 26 26 10 11 14 12 13 17 15 21 23 12 27 28 13 29 30 31 32 33 34 16 18 16 19 35 36 37 20 20 22 38 25 39 40 24 24 41 26 42 43 1.3618 1.3567 1.3975 1.243 1.2552 1.2653 1.4704 1.4657 1.3995 1.4633 1.4635 1.4578 1.3985 1.4759 1.3656 1.5265 1.0897 1.1024 1.5285 1.0998 1.0917 1.0957 1.1076 1.1075 1.0958 1.402 1.4133 1.4094 1.4174 1.1062 1.0947 1.0946 1.3725 1.4025 1.4923 1.0833 1.5188 1.0871 1.091 1.4542 1.3684 1.0832 1.5447 1.0953 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 12 12 13 15 15 21 7 7 7 12 12 27 7 7 7 13 13 29 8 8 8 10 10 31 8 8 8 11 11 33 7 7 16 9 9 16 1 1 14 8 8 8 35 35 36 2 2 14 15 15 20 18 18 19 9 9 9 25 25 39 4 4 19 9 9 24 22 22 23 3 3 3 21 21 42 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 11 14 14 13 17 17 21 23 23 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 16 18 18 16 19 19 14 15 15 35 36 37 36 37 37 14 20 20 20 22 22 19 38 38 25 39 40 39 40 40 19 24 24 24 41 41 23 26 26 21 42 43 42 43 43 6 24 24 112.1067 118.4828 120.4194 110.2342 111.5781 111.6239 124.4049 118.6394 116.8468 109.8587 109.5593 110.2555 109.5355 109.4268 108.1783 109.0258 111.8219 109.2222 109.1091 109.4956 108.1384 110.6961 108.8436 111.6248 109.1736 108.8108 107.6152 110.7075 111.6363 108.7483 109.1567 108.9274 107.5766 119.5719 125.1936 115.1972 124.3851 118.3608 117.2371 115.6904 119.7415 124.559 113.1004 109.738 109.7569 107.9384 107.9493 108.221 118.7065 118.6959 122.5877 119.4225 122.8732 117.7013 120.9724 120.7507 118.2527 112.9232 110.4164 106.6001 110.1167 108.9502 107.6289 119.0611 126.4456 114.4912 127.2403 115.6593 117.0992 118.3561 125.9214 115.7166 109.2109 108.7115 108.3142 109.6635 111.7584 109.1232 126.9332 117.7819 115.2766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 21 21 23 23 15 15 15 23 23 23 15 15 21 21 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 18 18 7 7 16 16 9 9 19 19 9 9 16 16 2 2 14 14 15 15 22 22 15 15 20 20 9 9 9 39 39 39 40 40 40 4 4 19 19 9 9 41 41 22 22 23 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 8 8 8 8 8 8 9 9 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 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 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 17 17 17 17 17 17 15 15 15 15 21 21 21 21 21 21 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 12 27 28 12 27 28 13 29 30 13 29 30 16 18 16 18 10 31 32 10 31 32 11 33 34 11 33 34 35 36 37 35 36 37 16 19 16 19 25 39 40 25 39 40 24 41 24 41 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 1 15 1 15 2 20 2 20 1 14 1 14 20 22 20 22 19 38 19 38 18 38 18 38 4 24 4 24 3 42 43 3 42 43 3 42 43 23 26 23 26 22 26 22 26 5 6 5 56.637 177.01 -64.042 -155.9955 -35.6225 83.3255 -57.1683 63.568 -176.7784 156.174 -83.0897 36.5639 64.2893 -118.0452 -151.1161 26.5493 58.087 178.0805 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.1954095999997 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1.01873 1.02142 1.03418 1.04876 1.05711 1.05800 1.07642 1.08832 1.11323 1.11682 1.13397 1.14535 1.14724 1.18481 1.19704 1.20293 1.21241 1.21976 1.22564 1.23326 1.24201 1.25005 1.25369 1.26643 1.27657 1.29251 1.30436 1.31249 1.32030 1.33963 1.34559 1.35449 1.36608 1.37481 1.38713 1.39463 1.40461 1.41093 1.42471 1.42641 1.43584 1.44180 1.45444 1.46398 1.47135 1.47493 1.49362 1.50799 1.51952 1.54274 1.55556 1.58438 1.59501 1.61350 1.62281 1.63449 1.65683 1.67021 1.67807 1.69534 1.69871 1.70705 1.71393 1.72581 1.73261 1.73664 1.74816 1.75069 1.75418 1.77017 1.79136 1.79669 1.80108 1.80873 1.82270 1.82721 1.83640 1.84513 1.85705 1.86059 1.86224 1.87318 1.87539 1.88402 1.89189 1.89271 1.90360 1.90729 1.91381 1.91645 1.92293 1.93541 1.94147 1.94545 1.95060 1.95575 1.96548 1.96865 1.97372 1.98454 1.99025 2.00173 2.01759 2.02392 2.03306 2.03934 2.04200 2.04389 2.05293 2.06159 2.06394 2.06663 2.08584 2.09020 2.09542 2.10955 2.11476 2.12264 2.12430 2.13068 2.14131 2.15227 2.16328 2.17284 2.18008 2.18737 2.20188 2.21443 2.21889 2.23764 2.24672 2.25457 2.26346 2.26803 2.28219 2.28571 2.29684 2.31274 2.32694 2.34483 2.34924 2.37290 2.38416 2.39143 2.39821 2.40589 2.42122 2.43064 2.43922 2.45963 2.46751 2.47368 2.49206 2.50020 2.51539 2.52749 2.54309 2.55560 2.56824 2.57567 2.58029 2.59207 2.59798 2.60493 2.61338 2.62434 2.63300 2.64749 2.66866 2.67624 2.68426 2.69311 2.69911 2.70607 2.70993 2.72942 2.73787 2.74649 2.75488 2.76871 2.77586 2.78079 2.79695 2.80678 2.82010 2.82579 2.83388 2.84255 2.84712 2.86106 2.87579 2.89150 2.91904 2.92367 2.93206 2.94185 2.95341 2.97365 2.99267 3.01211 3.01654 3.02627 3.04223 3.05085 3.06734 3.10176 3.12254 3.15259 3.16101 3.19565 3.22624 3.24986 3.25577 3.26849 3.27801 3.30932 3.31020 3.32055 3.33514 3.38165 3.40664 3.42729 3.45749 3.47984 3.49181 3.52030 3.52808 3.53898 3.60496 3.66246 3.90964 4.00303 4.05931 4.10326 4.11959 4.14149 4.15390 4.21214 4.23605 4.25344 4.38473 4.39264 4.41901 4.44217 4.46811 4.48106 4.51867 4.52417 4.61565 4.67982 4.68547 4.71026 4.73934 4.88499 5.64558 6.06065 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 F F F O O O 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 -0.299345 -0.303287 -0.333073 -0.590739 -0.648950 -0.669011 -0.529098 -0.441216 -0.564240 -0.050775 -0.032031 -0.026646 -0.034885 0.183352 0.287487 0.304157 -0.160386 0.331039 -0.006851 -0.204472 -0.110474 0.347195 0.102957 -0.089277 0.131578 0.477066 0.123859 0.102320 0.102202 0.119108 0.108558 0.081378 0.080417 0.108020 0.086408 0.111941 0.112042 0.116155 0.152890 0.148506 0.134124 0.123016 0.118979 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -31.5943 9.5894 1.5519 33.0539 -309.6048 -161.6042 -148.7452 23.2335 -3.8715 0.6199 -102.9534 45.0472 57.9062 23.2335 -3.8715 0.6199 -977.2354 70.0871 -4.7761 -80.0452 122.1067 -7.4573 19.0881 -3.5909 21.9359 22.8001 -16926.6303 -2650.2937 -428.3330 515.3029 -428.2116 208.2088 11.5560 -23.1500 -14.4938 -2803.3513 -2048.5057 -516.9265 -48.0188 44.3964 8.0466 0 -1347.6336059 2.628E-9 1.972E-6 -76.5433163,33.4915035,43.0518127,17.2735477,-2.8783957,0.4608828 C01 [X(C17H17F3N3O3)] -12.6814094 3.8909942 0.5973825 -0.000000642 -0.000000079 0.000000043 0.000001550 -0.000000083 -0.000000847 0.000000340 0.000001045 0.000002928 0.000001011 0.000001292 0.000003225 0.000000638 0.000001774 0.000005427 -0.000000036 0.000002798 0.000005764 -0.000000542 -0.000000029 -0.000001675 0.000000224 -0.000001166 -0.000004151 -0.000000764 0.000000421 0.000002555 0.000001228 -0.000000887 -0.000001550 0.000000220 -0.000000616 -0.000002239 -0.000000131 -0.000000814 -0.000002928 -0.000000019 -0.000001536 -0.000003238 0.000001231 -0.000000685 -0.000000492 0.000000036 0.000000779 0.000001681 -0.000000352 0.000000481 0.000000611 -0.000000513 -0.000001594 -0.000004743 0.000000605 0.000000258 -0.000000027 0.000000162 0.000000583 0.000001729 0.000001411 0.000000423 0.000000988 -0.000001163 0.000000648 0.000002062 0.000000578 0.000000799 0.000003144 -0.000000336 0.000001045 0.000003456 0.000001636 0.000001561 0.000003849 -0.000000428 0.000000577 0.000002387 -0.000001697 0.000000774 0.000005267 0.000000640 -0.000000337 -0.000001287 0.000001605 -0.000000504 -0.000002288 0.000001171 -0.000000871 -0.000002712 -0.000000111 -0.000000786 -0.000002136 0.000000573 -0.000001021 -0.000003205 -0.000000733 -0.000000917 -0.000002592 -0.000001329 -0.000001138 -0.000003125 -0.000000327 -0.000001351 -0.000004093 -0.000001338 -0.000001655 -0.000004648 -0.000000018 -0.000001630 -0.000005055 -0.000000367 -0.000001793 -0.000005438 0.000001460 0.000000597 0.000001322 -0.000001758 0.000000402 0.000001504 -0.000001844 0.000000843 0.000003116 -0.000001027 0.000001337 0.000004087 -0.000000969 0.000000589 0.000001960 0.000000126 0.000000465 0.000001364 351.1954095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;7;8;9;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0797,1.5895,.506;-1.794,-2.9172,-.7063;2.3225,3.4163,-1.2405;3.1095,-2.6205,-.4157;5.7346,-1.5491,.2305;5.7762,.7003,.3849;-2.8664,-.3392,-.0305;-5.6653,.2201,-.1009;1.7655,1.1764,.5096;-3.4066,.6501,-.9747;-3.8411,-1.3863,.2889;-4.6855,1.2623,-.4092;-5.1036,-.7361,.8541;-1.4998,-.6357,-.0836;.834,.1763,.2126;-.5629,.3632,.2168;-6.9183,.788,.3813;-.9525,-1.9049,-.3784;1.3137,-1.1242,-.0835;.3984,-2.1478,-.3688;1.4176,2.582,.7946;2.7667,-1.4624,-.1217;3.0948,.8673,.4629;3.6524,-.3524,.1912;1.1617,3.3947,-.4627;5.1938,-.417,.2687;-2.6697,1.4353,-1.1417;-3.626,.1727,-1.9438;-4.1079,-1.9805,-.5972;-3.4135,-2.0602,1.0339;-5.1161,1.9447,-1.1504;-4.4293,1.8597,.4876;-4.8621,-.2533,1.8212;-5.8477,-1.5162,1.0504;-6.8027,1.3582,1.3222;-7.3328,1.4636,-.3736;-7.6433,-.0127,.559;.7863,-3.13,-.6103;.5553,2.633,1.4547;2.2673,3.0116,1.3273;3.774,1.6848,.6721;.9021,4.4233,-.1903;.3537,2.9685,-1.0633; Gaussian 16 GINC-MILES GMALLOCI remark line goes here 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 0 351.1954095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;7;8;9;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0797,1.5895,.506;-1.794,-2.9172,-.7063;2.3225,3.4163,-1.2405;3.1095,-2.6205,-.4157;5.7346,-1.5491,.2305;5.7762,.7003,.3849;-2.8664,-.3392,-.0305;-5.6653,.2201,-.1009;1.7655,1.1764,.5096;-3.4066,.6501,-.9747;-3.8411,-1.3863,.2889;-4.6855,1.2623,-.4092;-5.1036,-.7361,.8541;-1.4998,-.6357,-.0836;.834,.1763,.2126;-.5629,.3632,.2168;-6.9183,.788,.3813;-.9525,-1.9049,-.3784;1.3137,-1.1242,-.0835;.3984,-2.1478,-.3688;1.4176,2.582,.7946;2.7667,-1.4624,-.1217;3.0948,.8673,.4629;3.6524,-.3524,.1912;1.1617,3.3947,-.4627;5.1938,-.417,.2687;-2.6697,1.4353,-1.1417;-3.626,.1727,-1.9438;-4.1079,-1.9805,-.5972;-3.4135,-2.0602,1.0339;-5.1161,1.9447,-1.1504;-4.4293,1.8597,.4876;-4.8621,-.2533,1.8212;-5.8477,-1.5162,1.0504;-6.8027,1.3582,1.3222;-7.3328,1.4636,-.3736;-7.6433,-.0127,.559;.7863,-3.13,-.6103;.5553,2.633,1.4547;2.2673,3.0116,1.3273;3.774,1.6848,.6721;.9021,4.4233,-.1903;.3537,2.9685,-1.0633; remark line goes here 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 18 19 19 20 21 21 21 22 23 23 24 25 25 16 18 25 22 26 26 10 11 14 12 13 17 15 21 23 12 27 28 13 29 30 31 32 33 34 16 18 16 19 35 36 37 20 20 22 38 25 39 40 24 24 41 26 42 43 1.3618 1.3567 1.3975 1.243 1.2552 1.2653 1.4704 1.4657 1.3995 1.4633 1.4635 1.4578 1.3985 1.4759 1.3656 1.5265 1.0897 1.1024 1.5285 1.0998 1.0917 1.0957 1.1076 1.1075 1.0958 1.402 1.4133 1.4094 1.4174 1.1062 1.0947 1.0946 1.3725 1.4025 1.4923 1.0833 1.5188 1.0871 1.091 1.4542 1.3684 1.0832 1.5447 1.0953 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 12 12 13 15 15 21 7 7 7 12 12 27 7 7 7 13 13 29 8 8 8 10 10 31 8 8 8 11 11 33 7 7 16 9 9 16 1 1 14 8 8 8 35 35 36 2 2 14 15 15 20 18 18 19 9 9 9 25 25 39 4 4 19 9 9 24 22 22 23 3 3 3 21 21 42 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 11 14 14 13 17 17 21 23 23 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 16 18 18 16 19 19 14 15 15 35 36 37 36 37 37 14 20 20 20 22 22 19 38 38 25 39 40 39 40 40 19 24 24 24 41 41 23 26 26 21 42 43 42 43 43 6 24 24 112.1067 118.4828 120.4194 110.2342 111.5781 111.6239 124.4049 118.6394 116.8468 109.8587 109.5593 110.2555 109.5355 109.4268 108.1783 109.0258 111.8219 109.2222 109.1091 109.4956 108.1384 110.6961 108.8436 111.6248 109.1736 108.8108 107.6152 110.7075 111.6363 108.7483 109.1567 108.9274 107.5766 119.5719 125.1936 115.1972 124.3851 118.3608 117.2371 115.6904 119.7415 124.559 113.1004 109.738 109.7569 107.9384 107.9493 108.221 118.7065 118.6959 122.5877 119.4225 122.8732 117.7013 120.9724 120.7507 118.2527 112.9232 110.4164 106.6001 110.1167 108.9502 107.6289 119.0611 126.4456 114.4912 127.2403 115.6593 117.0992 118.3561 125.9214 115.7166 109.2109 108.7115 108.3142 109.6635 111.7584 109.1232 126.9332 117.7819 115.2766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 21 21 23 23 15 15 15 23 23 23 15 15 21 21 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 18 18 7 7 16 16 9 9 19 19 9 9 16 16 2 2 14 14 15 15 22 22 15 15 20 20 9 9 9 39 39 39 40 40 40 4 4 19 19 9 9 41 41 22 22 23 23 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 8 8 8 8 8 8 9 9 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 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 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 17 17 17 17 17 17 15 15 15 15 21 21 21 21 21 21 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 12 27 28 12 27 28 13 29 30 13 29 30 16 18 16 18 10 31 32 10 31 32 11 33 34 11 33 34 35 36 37 35 36 37 16 19 16 19 25 39 40 25 39 40 24 41 24 41 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 1 15 1 15 2 20 2 20 1 14 1 14 20 22 20 22 19 38 19 38 18 38 18 38 4 24 4 24 3 42 43 3 42 43 3 42 43 23 26 23 26 22 26 22 26 5 6 5 6 56.637 177.01 -64.042 -155.9955 -35.6225 83.3255 -57.1683 63.568 -176.7784 156.174 -83.0897 36.5639 64.2893 -118.0452 -151.1161 26.5493 58.087 178.0805 -63.2822 -177.2932 -57.2997 61.3376 -59.1297 62.697 -178.7671 176.2768 -61.8965 56.6393 -61.9519 58.6313 177.4377 61.8867 -177.5301 -58.7237 -3.561 177.9825 -179.6401 1.9033 -80.4948 43.2753 159.9015 95.6484 -140.5814 -23.9552 -2.196 178.226 -178.5707 1.8513 -56.2674 -176.0631 66.7483 -176.6548 63.5495 -53.6392 64.9108 -54.885 -172.0736 57.9672 -65.3042 177.497 -64.4176 172.3111 55.1123 177.4076 54.1363 -63.0625 -1.9394 179.1627 -179.8311 1.271 3.5841 -177.575 -178.6598 0.1811 0.9727 179.8289 179.4452 -1.6986 179.239 -1.415 0.6715 -179.9824 177.7106 -0.4716 -1.1303 -179.3126 0.6698 178.8963 -178.7099 -0.4834 -178.5748 0.9369 0.7819 -179.7064 -61.3705 179.5993 58.455 174.6944 55.6641 -65.4802 56.8694 -62.1608 176.6949 178.4889 -2.4372 -0.9805 178.0934 1.7269 -177.4406 -178.7004 2.1321 -9.7793 171.1972 169.316 -9.7074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00286 0.00323 0.00386 0.00441 0.00475 0.00601 0.00767 0.00795 0.00875 0.00895 0.01240 0.01383 0.01503 0.01642 0.01716 0.01735 0.01880 0.02031 0.02226 0.02352 0.02371 0.02456 0.02682 0.03225 0.03575 0.04120 0.04292 0.04433 0.04502 0.04557 0.04713 0.04822 0.04940 0.05229 0.05808 0.06267 0.06275 0.06436 0.07001 0.07464 0.07575 0.08084 0.08414 0.08441 0.09048 0.09103 0.09448 0.09955 0.11689 0.11838 0.12005 0.12292 0.13090 0.13499 0.13849 0.14703 0.15508 0.16849 0.17085 0.17254 0.17977 0.18201 0.18350 0.18786 0.19095 0.19603 0.20038 0.20578 0.20859 0.21341 0.21619 0.22163 0.22479 0.23466 0.24753 0.25143 0.26150 0.26761 0.27476 0.28243 0.28618 0.29391 0.29904 0.30186 0.30515 0.30547 0.31885 0.32400 0.32695 0.33159 0.33287 0.33373 0.33488 0.33636 0.33755 0.33951 0.34338 0.34444 0.34699 0.34981 0.35274 0.35549 0.36023 0.36130 0.36458 0.36899 0.37435 0.38025 0.38239 0.40555 0.41322 0.42272 0.43495 0.44818 0.47861 0.49962 0.51603 0.52431 0.52949 0.57299 0.69284 0.73881 0.75457 Angle between quadratic step and forces= 68.17 degrees. 1 2 0.00000575 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 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 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 2.57351 2.56372 2.64085 2.34902 2.37201 2.39103 2.77866 2.76972 2.64459 2.76520 2.76560 2.75486 2.64287 2.78901 2.58057 2.88459 2.05919 2.08327 2.88843 2.07827 2.06310 2.07058 2.09304 2.09295 2.07072 2.64940 2.67069 2.66334 2.67859 2.09047 2.06860 2.06853 2.59371 2.65032 2.82003 2.04718 2.87016 2.05441 2.06164 2.74795 2.58581 2.04694 2.91907 2.06976 2.06595 1.95663 2.06791 2.10171 1.92395 1.94741 1.94820 2.17127 2.07065 2.03936 1.91740 1.91217 1.92432 1.91175 1.90986 1.88807 1.90286 1.95166 1.90629 1.90431 1.91106 1.88737 1.93201 1.89968 1.94822 1.90544 1.89911 1.87824 1.93221 1.94842 1.89802 1.90514 1.90114 1.87757 2.08692 2.18504 2.01057 2.17093 2.06579 2.04617 2.01918 2.08988 2.17397 1.97397 1.91529 1.91562 1.88388 1.88407 1.88881 2.07182 2.07163 2.13956 2.08432 2.14454 2.05428 2.11137 2.10750 2.06390 1.97088 1.92713 1.86052 1.92190 1.90154 1.87848 2.07801 2.20689 1.99825 2.22076 2.01864 2.04377 2.06570 2.19774 2.01964 1.90609 1.89737 1.89044 1.91399 1.95055 1.90456 2.21540 2.05568 2.01196 0.98850 3.08941 -1.11774 -2.72263 -0.62173 1.45430 -0.99778 1.10947 -3.08537 2.72575 -1.45019 0.63816 1.12206 -2.06028 -2.63747 0.46337 1.01381 3.10809 -1.10448 -3.09435 -1.00007 1.07054 -1.03201 1.09427 -3.12008 3.07661 -1.08030 0.98854 -1.08126 1.02331 3.09687 1.08013 -3.09848 -1.02492 -0.06215 3.10638 -3.13531 0.03322 -1.40490 0.75530 2.79081 1.66938 -2.45361 -0.41810 -0.03833 3.11063 -3.11665 0.03231 -0.98205 -3.07288 1.16498 -3.08321 1.10915 -0.93618 1.13291 -0.95792 -3.00325 1.01172 -1.13977 3.09791 -1.12430 3.00740 0.96189 3.09635 0.94486 -1.10065 -0.03385 3.12698 -3.13864 0.02218 0.06256 -3.09927 -3.11820 0.00316 0.01698 3.13861 3.13191 -0.02965 3.12831 -0.02470 0.01172 -3.14129 3.10164 -0.00823 -0.01973 -3.12959 0.01169 3.12233 -3.11908 -0.00844 -3.11672 0.01635 0.01365 -3.13647 -1.07112 3.13460 1.02023 3.04899 0.97152 -1.14284 0.99256 -1.08491 3.08391 3.11522 -0.04254 -0.01711 3.10832 0.03014 -3.09692 -3.11891 0.03721 -0.17068 2.98796 2.95512 -0.16943 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00001 2.57351 2.56372 2.64085 2.34902 2.37201 2.39103 2.77866 2.76972 2.64460 2.76520 2.76560 2.75486 2.64287 2.78901 2.58057 2.88459 2.05919 2.08327 2.88842 2.07827 2.06310 2.07058 2.09304 2.09295 2.07072 2.64940 2.67069 2.66334 2.67859 2.09047 2.06860 2.06853 2.59371 2.65032 2.82003 2.04718 2.87016 2.05441 2.06164 2.74795 2.58581 2.04694 2.91906 2.06976 2.06595 1.95663 2.06791 2.10171 1.92395 1.94740 1.94820 2.17127 2.07065 2.03936 1.91740 1.91217 1.92432 1.91175 1.90986 1.88807 1.90286 1.95166 1.90629 1.90431 1.91106 1.88737 1.93201 1.89968 1.94822 1.90544 1.89911 1.87824 1.93221 1.94842 1.89802 1.90514 1.90114 1.87757 2.08692 2.18504 2.01057 2.17093 2.06579 2.04617 2.01918 2.08988 2.17396 1.97397 1.91529 1.91562 1.88388 1.88407 1.88881 2.07182 2.07163 2.13956 2.08432 2.14454 2.05427 2.11137 2.10750 2.06390 1.97088 1.92713 1.86052 1.92190 1.90154 1.87848 2.07801 2.20689 1.99825 2.22076 2.01864 2.04377 2.06570 2.19774 2.01964 1.90609 1.89737 1.89044 1.91399 1.95055 1.90456 2.21540 2.05568 2.01196 0.98850 3.08941 -1.11774 -2.72263 -0.62173 1.45430 -0.99778 1.10947 -3.08537 2.72575 -1.45019 0.63816 1.12207 -2.06027 -2.63747 0.46338 1.01381 3.10809 -1.10448 -3.09435 -1.00007 1.07054 -1.03201 1.09427 -3.12008 3.07661 -1.08030 0.98854 -1.08126 1.02331 3.09687 1.08013 -3.09849 -1.02492 -0.06216 3.10637 -3.13531 0.03322 -1.40489 0.75530 2.79081 1.66938 -2.45361 -0.41810 -0.03833 3.11063 -3.11664 0.03232 -0.98205 -3.07288 1.16498 -3.08321 1.10915 -0.93618 1.13291 -0.95792 -3.00325 1.01172 -1.13977 3.09791 -1.12430 3.00740 0.96189 3.09635 0.94486 -1.10065 -0.03385 3.12698 -3.13865 0.02218 0.06256 -3.09927 -3.11820 0.00316 0.01698 3.13861 3.13191 -0.02965 3.12831 -0.02469 0.01172 -3.14128 3.10164 -0.00823 -0.01973 -3.12960 0.01169 3.12233 -3.11908 -0.00844 -3.11672 0.01635 0.01365 -3.13647 -1.07112 3.13460 1.02023 3.04899 0.97152 -1.14284 0.99256 -1.08491 3.08391 3.11522 -0.04254 -0.01711 3.10832 0.03014 -3.09692 -3.11891 0.03721 -0.17067 2.98796 2.95513 -0.16942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000042 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.335913e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 18 19 19 20 21 21 21 22 23 23 24 25 25 16 18 25 22 26 26 10 11 14 12 13 17 15 21 23 12 27 28 13 29 30 31 32 33 34 16 18 16 19 35 36 37 20 20 22 38 25 39 40 24 24 41 26 42 43 1.3618 1.3567 1.3975 1.243 1.2552 1.2653 1.4704 1.4657 1.3995 1.4633 1.4635 1.4578 1.3985 1.4759 1.3656 1.5265 1.0897 1.1024 1.5285 1.0998 1.0917 1.0957 1.1076 1.1075 1.0958 1.402 1.4133 1.4094 1.4174 1.1062 1.0947 1.0946 1.3725 1.4025 1.4923 1.0833 1.5188 1.0871 1.091 1.4542 1.3684 1.0832 1.5447 1.0953 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 12 12 13 15 15 21 7 7 7 12 12 27 7 7 7 13 13 29 8 8 8 10 10 31 8 8 8 11 11 33 7 7 16 9 9 16 1 1 14 8 8 8 35 35 36 2 2 14 15 15 20 18 18 19 9 9 9 25 25 39 4 4 19 9 9 24 22 22 23 3 3 3 21 21 42 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 11 14 14 13 17 17 21 23 23 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 16 18 18 16 19 19 14 15 15 35 36 37 36 37 37 14 20 20 20 22 22 19 38 38 25 39 40 39 40 40 19 24 24 24 41 41 23 26 26 21 42 43 42 43 43 6 24 24 112.1067 118.4828 120.4194 110.2342 111.5781 111.6239 124.4049 118.6394 116.8468 109.8587 109.5593 110.2555 109.5355 109.4268 108.1783 109.0258 111.8219 109.2222 109.1091 109.4956 108.1384 110.6961 108.8436 111.6248 109.1736 108.8108 107.6152 110.7075 111.6363 108.7483 109.1567 108.9274 107.5766 119.5719 125.1936 115.1972 124.3851 118.3608 117.2371 115.6904 119.7415 124.559 113.1004 109.738 109.7569 107.9384 107.9493 108.221 118.7065 118.6959 122.5877 119.4225 122.8732 117.7013 120.9724 120.7507 118.2527 112.9232 110.4164 106.6001 110.1167 108.9502 107.6289 119.0611 126.4456 114.4912 127.2403 115.6593 117.0992 118.3561 125.9214 115.7166 109.2109 108.7115 108.3142 109.6635 111.7584 109.1232 126.9332 117.7819 115.2766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 21 21 23 23 15 15 15 23 23 23 15 15 21 21 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 18 18 7 7 16 16 9 9 19 19 9 9 16 16 2 2 14 14 15 15 22 22 15 15 20 20 9 9 9 39 39 39 40 40 40 4 4 19 19 9 9 41 41 22 22 23 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 8 8 8 8 8 8 9 9 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 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 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 17 17 17 17 17 17 15 15 15 15 21 21 21 21 21 21 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 12 27 28 12 27 28 13 29 30 13 29 30 16 18 16 18 10 31 32 10 31 32 11 33 34 11 33 34 35 36 37 35 36 37 16 19 16 19 25 39 40 25 39 40 24 41 24 41 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 1 15 1 15 2 20 2 20 1 14 1 14 20 22 20 22 19 38 19 38 18 38 18 38 4 24 4 24 3 42 43 3 42 43 3 42 43 23 26 23 26 22 26 22 26 5 6 5 56.637 177.01 -64.042 -155.9955 -35.6225 83.3255 -57.1683 63.568 -176.7784 156.174 -83.0897 36.5639 64.2893 -118.0452 -151.1161 26.5493 58.087 178.0805 -63.2822 -177.2932 -57.2997 61.3376 -59.1297 62.697 -178.7671 176.2768 -61.8965 56.6393 -61.9519 58.6313 177.4377 61.8867 -177.5301 -58.7237 -3.561 177.9825 -179.6401 1.9033 -80.4948 43.2753 159.9015 95.6484 -140.5814 -23.9552 -2.196 178.226 -178.5707 1.8513 -56.2674 -176.0631 66.7483 -176.6548 63.5495 -53.6392 64.9108 -54.885 -172.0736 57.9672 -65.3042 177.497 -64.4176 172.3111 55.1123 177.4076 54.1363 -63.0625 -1.9394 179.1627 -179.8311 1.271 3.5841 -177.575 -178.6598 0.1811 0.9727 179.8289 179.4452 -1.6986 179.239 -1.415 0.6715 -179.9824 177.7106 -0.4716 -1.1303 -179.3126 0.6698 178.8963 -178.7099 -0.4834 -178.5748 0.9369 0.7819 -179.7064 -61.3705 179.5993 58.455 174.6944 55.6641 -65.4802 56.8694 -62.1608 176.6949 178.4889 -2.4372 -0.9805 178.0934 1.7269 -177.4406 -178.7004 2.1321 -9.7793 171.1972 169.316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 43 43 43 1.00e+00 60 F 0.000000 4.721292 0.000000 4.238191 7.572672 0.000000 6.010236 4.921136 6.143488 0.000000 7.507382 7.709066 6.201713 2.907989 0.000000 6.914376 8.460840 4.684761 4.333533 2.255023 0.000000 2.683363 2.872770 6.518716 6.408188 8.689634 8.714861 0.000000 4.824048 5.019518 8.678690 9.228494 11.541085 11.461865 2.855029 0.000000 2.875014 5.559332 2.896661 4.132623 4.822817 4.040799 4.903436 7.516890 0.000000 2.913666 3.924089 6.367529 7.312279 9.478954 9.283070 1.470406 2.459686 5.406554 0.000000 4.065427 2.743086 7.962019 7.094405 9.577213 9.841487 1.465672 2.461712 6.168410 2.435649 0.000000 3.734507 5.090872 7.378574 8.708514 10.811616 10.506848 2.452979 1.463281 6.516663 1.526460 2.866210 0.000000 4.660688 4.259762 8.762302 8.521709 10.886546 10.984279 2.438257 1.463490 7.138708 2.854151 1.528489 2.400897 0.000000 2.340003 2.383220 5.689201 5.029463 7.298571 7.412453 1.399459 4.252520 3.781202 2.466427 2.486720 3.722490 3.725219 0.000000 2.396937 4.161867 3.850302 3.659910 5.195484 4.972889 3.744102 6.506988 1.398546 4.429116 4.929888 5.659578 6.041492 2.488716 0.000000 1.361841 3.623338 4.446491 4.773791 6.581458 6.350330 2.420887 5.114227 2.483674 3.096524 3.716429 4.265648 4.715145 1.402002 1.409381 0.000000 5.894738 6.416360 9.743304 10.621243 12.867822 12.694847 4.225861 1.457808 8.693454 3.766965 3.769006 2.415665 2.416494 5.621708 7.778256 6.371705 0.000000 3.606826 1.356662 6.307457 4.124739 6.724164 7.255685 2.497120 5.177147 4.203586 3.592539 3.009686 4.895628 4.485236 1.413270 2.805775 2.376983 6.589386 0.000000 3.666052 3.641554 4.792961 2.360979 4.452343 4.843766 4.253549 7.107286 2.418354 5.120914 5.174847 6.464645 6.497082 2.855585 1.417450 2.413325 8.463972 2.414972 0.000000 4.113035 2.347883 5.951603 2.752486 5.403057 6.131954 3.747557 6.515059 3.700069 4.761635 4.357181 6.121727 5.810344 2.443491 2.435013 2.751672 7.919281 1.372532 1.402489 0.000000 2.702724 6.542874 2.378356 5.603010 6.001740 4.765141 5.250486 7.519826 1.475879 5.489589 6.607315 6.359127 7.317099 4.431262 2.542975 3.029818 8.536801 5.208244 3.810256 4.976291 0.000000 4.949991 4.822701 5.024991 1.243049 2.990002 3.740461 5.744726 8.598188 2.892032 6.580247 6.620922 7.939845 7.963764 4.345980 2.555846 3.812272 9.955722 3.754180 1.492296 2.477856 4.360851 0.000000 4.236731 6.292145 3.161547 3.596809 3.586279 2.687712 6.102146 8.802067 1.365579 6.662033 7.294909 7.839008 8.362951 4.865007 2.377284 3.700545 10.013810 4.977340 2.727123 4.129607 2.421443 2.424267 0.000000 5.124697 6.086689 4.245126 2.409846 2.401913 2.378260 6.522638 9.339816 2.449243 7.224533 7.565092 8.513989 8.789485 5.167286 2.867637 4.275708 10.633764 4.892834 2.478043 3.758450 3.737547 1.454154 1.368354 0.000000 3.036584 6.973986 1.397475 6.322890 6.770026 5.410411 5.509550 7.537694 2.496245 5.353904 6.960634 6.224131 7.619197 4.844719 3.304784 3.553373 8.531960 5.706377 4.537345 5.595617 1.518824 5.126764 3.313845 4.546632 0.000000 6.590815 7.485452 5.021573 3.109351 1.255215 1.265276 8.066187 10.884033 3.788145 8.755114 9.086740 10.043907 10.319005 6.706428 4.400345 5.809592 12.172446 6.356859 3.959727 5.137949 4.850826 2.671386 2.468373 1.544706 5.596617 0.000000 2.294920 4.461034 5.371830 7.097594 9.023387 8.614194 2.102929 3.396090 4.739707 1.089676 3.373405 2.151717 3.823901 2.603276 3.961706 2.726412 4.559540 3.832512 4.851613 4.780039 4.665844 6.244274 6.010587 6.703817 4.356592 8.200912 0.000000 3.806959 3.799381 6.811852 7.450154 9.762871 9.700720 2.121281 2.749023 6.007955 1.102420 2.731611 2.159818 3.292081 2.938488 4.954029 3.753284 4.077275 3.730228 5.435411 4.905213 6.224329 6.845456 7.172529 7.603265 5.957991 9.112240 1.775462 0.000000 4.809576 2.498659 8.419595 7.248022 9.886643 10.288180 2.134491 2.741202 6.759249 2.748532 1.099771 3.299156 2.155545 2.979009 5.452528 4.326890 4.064531 3.163887 5.512791 4.515131 7.299639 6.910442 7.817497 7.968349 7.528579 9.471858 3.745982 2.584896 0.000000 4.364111 2.526912 8.250231 6.705601 9.197490 9.617255 2.096125 3.399659 6.129574 3.373432 1.091746 3.839128 2.154533 2.634432 4.870058 3.829588 4.563059 2.841703 4.946813 4.062648 6.704213 6.315626 7.159219 7.318031 7.275147 8.796078 4.183819 3.727928 1.774535 0.000000 4.377500 5.905258 7.583339 9.436213 11.482654 11.070173 3.395816 2.092236 7.120575 2.151574 3.846153 1.095702 3.347406 4.568838 6.355233 5.010185 2.632917 5.722870 7.204097 6.911505 6.846776 8.648979 8.437011 9.163147 6.479672 10.671741 2.498905 2.447464 4.090213 4.869190 0.000000 3.360518 5.584701 7.141130 8.815978 10.723329 10.271638 2.747026 2.136001 6.232374 2.155722 3.304831 1.107589 2.706933 3.890389 5.532753 4.154699 2.712088 5.197133 6.497038 6.332389 5.899288 7.949152 7.589295 8.384178 5.875199 9.891141 2.435271 3.066425 4.003398 4.086036 1.778154 0.000000 4.408237 4.785119 8.628956 8.611263 10.793453 10.777082 2.723740 2.136287 6.905724 3.278982 2.161933 2.702377 1.107539 3.883256 5.934433 4.630005 2.717657 4.780275 6.521253 6.004745 6.966164 7.964589 8.149437 8.669680 7.403408 10.176337 4.054204 3.985573 3.066036 2.446003 3.704904 2.535929 0.000000 5.716310 4.634816 9.814838 9.143410 11.611361 11.852079 3.382564 2.091268 8.093426 3.840987 2.150248 3.346793 1.095777 4.578882 6.943500 5.670633 2.627333 5.114330 7.261258 6.436358 8.345401 8.693966 9.273398 9.609664 8.691298 11.123628 4.859671 4.093148 2.440784 2.494353 4.166141 3.704802 1.777736 0.000000 5.785617 6.890647 9.699173 10.821434 12.916220 12.630977 4.495051 2.148113 8.608610 4.160635 4.167890 2.736724 2.737175 5.837236 7.806915 6.414622 1.106229 6.911252 8.603201 8.185775 8.327667 10.080393 9.946929 10.654362 8.412236 12.172852 4.812345 4.707857 4.700329 4.822371 3.049991 2.565468 2.571413 3.041015 0.000000 6.315910 7.069652 9.888835 11.212638 13.423752 13.153080 4.828662 2.097937 9.145549 4.054350 4.555530 2.655154 3.363818 6.206033 8.288365 6.884059 1.094655 7.214905 9.030083 8.533018 8.898555 10.517776 10.478082 11.148576 8.711649 12.683231 4.725972 4.227512 4.723522 5.455168 2.397567 3.054326 3.724186 3.621115 1.779870 0.000000 6.756551 6.652144 10.691765 11.107381 13.469820 13.439558 4.824145 2.098145 9.483753 4.554240 4.051742 3.363256 2.657118 6.208366 8.486476 7.098583 1.094618 7.016133 9.048540 8.371818 9.428023 10.532444 10.774553 11.306788 9.496427 12.846744 5.452116 4.736764 4.208100 4.723223 3.624938 3.720355 3.063682 2.392892 1.779963 1.773638 0.000000 5.196308 2.590849 6.753620 2.386428 5.262332 6.368748 4.633243 7.287311 4.556073 5.657062 5.026075 7.019449 6.524289 3.424187 3.407536 3.834910 8.700269 2.139611 2.139851 1.083321 5.916058 2.634706 4.739196 4.070919 6.537180 5.249723 5.750474 5.670484 5.027366 4.635290 7.802735 7.300985 6.789066 7.026574 9.026164 9.331458 9.063249 0.000000 2.159153 6.402642 3.316756 6.133627 6.768565 5.669036 4.769487 6.851075 2.116492 5.052736 6.069690 5.728744 6.613213 4.156178 2.766859 2.816896 7.772443 5.121123 4.130085 5.119100 1.087149 4.913988 3.248146 4.483407 2.150469 5.676680 4.309987 5.923381 6.873094 6.160647 6.278909 5.136031 6.149210 7.640507 7.468808 8.181156 8.661305 6.126129 0.000000 3.728120 7.468637 2.600075 5.955469 5.833090 4.306154 6.279066 8.529805 2.070856 6.562662 7.598099 7.376744 8.282468 5.429915 3.366810 4.032057 9.498132 6.119484 4.472622 5.743564 1.090974 4.729211 2.455569 3.811238 2.138518 4.630362 5.740568 7.313739 8.322691 7.621000 7.860746 6.846561 7.856924 9.296804 9.219486 9.871675 10.390172 6.608083 1.757984 0.000000 4.857486 7.354049 2.960229 4.490011 3.807454 2.249547 6.977564 9.583506 2.078254 7.439361 8.219979 8.538814 9.203640 5.811102 3.336219 4.556681 10.733851 6.027392 3.809799 5.212223 2.524466 3.398471 1.083192 2.096680 3.322046 2.568246 6.698783 7.993163 8.784659 8.112711 9.078749 8.207236 8.925211 10.147314 10.601780 11.158114 11.543381 5.809778 3.445575 2.111882 0.000000 3.527419 7.837045 2.033373 7.385020 7.694114 6.160262 6.075322 7.797822 3.431919 5.780786 7.515235 6.423522 7.986209 5.601249 4.266607 4.335551 8.643031 6.597059 5.563781 6.592802 2.150809 6.174357 4.228434 5.524186 1.095271 6.485195 4.753041 6.453469 8.140921 7.884061 6.579085 5.954417 7.690454 9.076205 8.428974 8.752529 9.657312 7.565875 2.455919 2.481849 4.060915 0.000000 2.533522 6.275543 2.026892 6.265076 7.144027 6.053631 4.730450 6.686406 2.771147 4.418437 6.195855 5.360263 6.868996 4.169579 3.107277 3.044133 7.728121 5.091693 4.316483 5.163441 2.175563 5.132458 3.776022 4.845991 1.093255 6.054994 3.390837 4.942704 6.679495 6.623996 5.565457 5.148886 6.775310 7.939646 7.713505 7.862677 8.687406 6.130615 2.548235 3.062447 4.044549 1.783078 0.000000 0.4054942 0.1068267 0.0880111 1 -1347.63360585 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.64D-14 1.00D-09 XBig12= 3.56D+02 9.91D+00. AX will form 5 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.64D-14 1.00D-09 XBig12= 7.88D+01 1.20D+00. 131 vectors produced by pass 2 Test12= 3.64D-14 1.00D-09 XBig12= 5.26D-01 5.05D-02. 129 vectors produced by pass 3 Test12= 3.64D-14 1.00D-09 XBig12= 2.20D-03 3.89D-03. 129 vectors produced by pass 4 Test12= 3.64D-14 1.00D-09 XBig12= 5.36D-06 1.75D-04. 99 vectors produced by pass 5 Test12= 3.64D-14 1.00D-09 XBig12= 7.07D-09 6.05D-06. 32 vectors produced by pass 6 Test12= 3.64D-14 1.00D-09 XBig12= 7.33D-12 1.53D-07. 8 vectors produced by pass 7 Test12= 3.64D-14 1.00D-09 XBig12= 7.62D-15 6.85D-09. 3 vectors produced by pass 8 Test12= 3.64D-14 1.00D-09 XBig12= 3.70D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.26D-15 Solved reduced A of dimension 795 with 132 vectors. Isotropic polarizability for W= 0.000000 293.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT61426.800S 2021-10-16T17:16:12.000 -19.04794 -14.40267 -14.35085 -14.32626 -10.28473 -10.27656 -10.26413 -10.25459 -10.25055 -10.24727 -10.24152 -10.23547 -10.22862 -10.21509 -10.21355 -10.20669 -10.20635 -10.20210 -10.19960 -10.19600 -10.16896 -1.23474 -1.22251 -1.18373 -1.00012 -0.98719 -0.98029 -0.95679 -0.91437 -0.89314 -0.86256 -0.79980 -0.77359 -0.76899 -0.76576 -0.73697 -0.71468 -0.66054 -0.65674 -0.64729 -0.64152 -0.62439 -0.60259 -0.57284 -0.56110 -0.54439 -0.53591 -0.52020 -0.50954 -0.50401 -0.49707 -0.49177 -0.48375 -0.47352 -0.47183 -0.46366 -0.45909 -0.45756 -0.45319 -0.44702 -0.44507 -0.43360 -0.43158 -0.41805 -0.41501 -0.40737 -0.40045 -0.39437 -0.37955 -0.37710 -0.37611 -0.37094 -0.37078 -0.36802 -0.35880 -0.35570 -0.35198 -0.34327 -0.34007 -0.33753 -0.33698 -0.32606 -0.27599 -0.25565 -0.23623 -0.21848 -0.21079 -0.20908 -0.20609 -0.20187 -0.18892 -0.04063 -0.01631 0.01774 0.06208 0.07113 0.09559 0.10502 0.11050 0.11469 0.11801 0.13017 0.13582 0.14135 0.14732 0.15100 0.15675 0.15998 0.16423 0.16944 0.17205 0.17482 0.17916 0.18721 0.19029 0.19544 0.20582 0.20828 0.21904 0.22035 0.23171 0.24019 0.24715 0.25175 0.25827 0.26359 0.26730 0.27639 0.29440 0.29649 0.30368 0.32857 0.34371 0.36689 0.38361 0.40130 0.40498 0.43579 0.45202 0.46558 0.47943 0.48629 0.49018 0.49982 0.50149 0.51245 0.52388 0.52642 0.52955 0.53601 0.54883 0.55165 0.55670 0.56382 0.57421 0.57866 0.58168 0.58448 0.58780 0.59923 0.60527 0.62048 0.62523 0.62970 0.63506 0.63933 0.64477 0.65176 0.66321 0.67633 0.69116 0.70046 0.70511 0.71060 0.72068 0.72608 0.74422 0.75166 0.75444 0.76662 0.77191 0.78434 0.78977 0.79152 0.79621 0.79976 0.80646 0.81385 0.81857 0.82877 0.83412 0.84651 0.85149 0.85868 0.86970 0.87071 0.87991 0.88412 0.89303 0.89495 0.90441 0.90906 0.91325 0.92527 0.93436 0.94002 0.94367 0.95239 0.95470 0.96341 0.96906 0.97663 0.98402 1.00953 1.01873 1.02142 1.03418 1.04876 1.05711 1.05800 1.07642 1.08832 1.11323 1.11682 1.13397 1.14535 1.14724 1.18481 1.19704 1.20293 1.21241 1.21976 1.22564 1.23326 1.24201 1.25005 1.25369 1.26643 1.27657 1.29251 1.30436 1.31249 1.32030 1.33963 1.34559 1.35449 1.36608 1.37481 1.38713 1.39463 1.40461 1.41093 1.42471 1.42641 1.43584 1.44180 1.45444 1.46398 1.47135 1.47493 1.49362 1.50799 1.51952 1.54274 1.55556 1.58438 1.59501 1.61350 1.62281 1.63449 1.65683 1.67021 1.67807 1.69534 1.69871 1.70705 1.71393 1.72581 1.73261 1.73664 1.74816 1.75069 1.75418 1.77017 1.79136 1.79669 1.80108 1.80873 1.82270 1.82721 1.83640 1.84513 1.85705 1.86059 1.86224 1.87318 1.87539 1.88402 1.89189 1.89271 1.90360 1.90729 1.91381 1.91645 1.92293 1.93541 1.94147 1.94545 1.95060 1.95575 1.96548 1.96865 1.97372 1.98454 1.99025 2.00173 2.01759 2.02392 2.03306 2.03934 2.04200 2.04389 2.05293 2.06159 2.06394 2.06663 2.08584 2.09020 2.09542 2.10955 2.11476 2.12264 2.12430 2.13068 2.14131 2.15227 2.16328 2.17284 2.18008 2.18737 2.20188 2.21443 2.21889 2.23764 2.24672 2.25457 2.26346 2.26803 2.28219 2.28571 2.29684 2.31274 2.32694 2.34483 2.34924 2.37290 2.38416 2.39143 2.39821 2.40589 2.42122 2.43064 2.43922 2.45963 2.46751 2.47368 2.49206 2.50020 2.51539 2.52749 2.54309 2.55560 2.56824 2.57567 2.58029 2.59207 2.59798 2.60493 2.61338 2.62434 2.63300 2.64749 2.66866 2.67624 2.68426 2.69311 2.69911 2.70607 2.70993 2.72942 2.73787 2.74649 2.75488 2.76871 2.77586 2.78079 2.79695 2.80678 2.82010 2.82579 2.83388 2.84255 2.84712 2.86106 2.87579 2.89150 2.91904 2.92367 2.93206 2.94185 2.95341 2.97365 2.99267 3.01211 3.01654 3.02627 3.04223 3.05085 3.06734 3.10176 3.12254 3.15259 3.16101 3.19565 3.22624 3.24986 3.25577 3.26849 3.27801 3.30932 3.31020 3.32055 3.33514 3.38165 3.40664 3.42729 3.45749 3.47984 3.49181 3.52030 3.52808 3.53898 3.60496 3.66246 3.90964 4.00303 4.05931 4.10326 4.11959 4.14149 4.15390 4.21214 4.23605 4.25344 4.38473 4.39264 4.41901 4.44217 4.46811 4.48106 4.51867 4.52417 4.61565 4.67982 4.68547 4.71026 4.73934 4.88499 5.64558 6.06065 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 F F F O O O 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 -0.299345 -0.303287 -0.333073 -0.590739 -0.648951 -0.669011 -0.529097 -0.441217 -0.564241 -0.050774 -0.032031 -0.026646 -0.034885 0.183352 0.287487 0.304157 -0.160386 0.331039 -0.006852 -0.204472 -0.110474 0.347194 0.102957 -0.089277 0.131578 0.477067 0.123859 0.102320 0.102202 0.119108 0.108558 0.081378 0.080416 0.108020 0.086408 0.111941 0.112042 0.116155 0.152890 0.148506 0.134124 0.123016 0.118979 -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 F F O O O N N N C C C C C C C C C C C C C C C C C -0.299345 -0.303287 -0.333073 -0.590739 -0.648951 -0.669011 -0.529097 -0.441217 -0.564241 0.175404 0.189280 0.163290 0.153552 0.183352 0.287487 0.304157 0.150005 0.331039 -0.006852 -0.088317 0.190922 0.347194 0.237081 -0.089277 0.373573 0.477067 -1.00001 406.134 -12.043 310.014 7.844 24.916 163.216 425.369 -19.214 398.588 5.397 42.290 196.183 -0.0024 -0.0009 0.0003 5.4457 8.0382 11.4485 26.1279 36.0575 44.6870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6637 36.0457 44.6569 48.6666 59.9537 68.5961 75.9829 98.4606 128.8128 140.7240 172.8107 175.6331 182.8715 209.2421 211.3802 243.9736 255.2868 278.5458 288.7646 300.2450 312.5036 330.8006 347.5891 364.8177 374.8347 391.2603 403.2617 419.8095 426.1448 430.0048 461.6028 496.7685 501.1736 509.2255 531.7944 545.7430 569.7186 595.8080 640.4953 654.0311 664.7827 688.4273 730.3088 745.6623 766.4415 788.9576 807.3197 829.0249 858.6833 866.9789 885.3752 904.0884 940.8467 958.1666 964.0408 983.1628 1018.6351 1020.3708 1055.1112 1058.9507 1076.5039 1085.0439 1092.6049 1099.9415 1121.3350 1127.6409 1165.8693 1174.1488 1175.5973 1195.9391 1229.7392 1243.7326 1246.4196 1258.8688 1277.2254 1305.2235 1318.1062 1320.9384 1329.3868 1355.3608 1362.8884 1370.9742 1374.0964 1392.2317 1398.8975 1406.1662 1413.5713 1418.8591 1427.3634 1432.2600 1466.4222 1489.8125 1491.6026 1492.8964 1494.9472 1502.1487 1505.5997 1512.4468 1514.7978 1518.1299 1527.1212 1575.9964 1632.8998 1648.9327 1677.3447 1711.7049 2921.7980 2926.7449 2941.8574 2980.9189 3007.6112 3066.6764 3069.4062 3073.0338 3075.6966 3113.2154 3115.1415 3123.4711 3129.5697 3148.6014 3188.4906 3230.9281 3232.6234 6.6363 6.4191 6.3917 7.1881 6.7842 4.5386 11.0288 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