Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (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 392.26209999999986 0 1 AuxInfo=1/0/N:2;3;5;8;9;10;11;12;13;15;18;19;20;21;22;1;4;7;14;17;24;6;16;23;26;27;28;25;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nN0C0C0N0C0O0N0C0C0C0C0C0C0N0C0O0N0C0C0C0C0C0O0N0S0O0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-15.7172,8.88,-.1032;-15.4704,7.4357,-.0452;-13.9558,7.1477,-.0666;-13.671,5.7436,-.0589;-12.4126,5.2252,-.0291;-11.4402,6.0153,-.0169;-12.2785,3.8631,-.0131;-11.1447,3.0823,.0295;-9.8154,3.5676,.0878;-11.3254,1.6785,.0184;-10.2264,.7918,.0537;-8.9061,1.2935,.1063;-8.7228,2.6898,.1297;-7.7472,.5754,.149;-7.4446,-.685,-.2691;-8.3246,-1.4514,-.7267;-6.1255,-1.0888,-.2437;-5.0446,-.3102,.2321;-5.6324,-2.3292,-.7527;-4.0666,-2.5523,-.5241;-3.8472,-.9942,-.4417;-5.9139,-3.4983,.0306;-6.9571,-4.1156,.3431;-4.6244,-3.7237,.1383;-3.8413,-5.1784,.6145;-2.7121,-4.8676,1.7057;-4.8885,-6.2491,1.1807;-3.0829,-5.8377,-.7705;-15.7803,9.2486,.835;-14.9579,9.332,-.5922;-16.5836,9.0541,-.5922;-15.8515,7.1103,.9227;-15.8938,7.0274,-.9629;-13.5671,7.5058,-1.0199;-13.5374,7.5221,.8677;-14.418,5.0641,-.0758;-13.1514,3.3556,-.0364;-9.6289,4.6415,.1007;-12.3354,1.2703,-.0182;-10.3981,-.2845,.0402;-7.7142,3.0997,.1813;-6.9704,1.0672,.567;-4.9902,-.4589,1.3105;-5.1671,.6939,-.1741;-6.1335,-2.233,-1.7159;-3.0615,-2.8743,-.7966;-2.9953,-.8274,.2175;-3.825,-.6216,-1.4658; g16 Output=mol.log NProcShared=64 Mem=1000Mb 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 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 24 25 25 25 2 29 30 31 3 32 33 4 34 35 5 36 6 7 8 37 9 10 13 38 11 39 12 40 13 14 41 15 42 16 17 18 19 21 43 44 20 22 45 21 24 46 47 48 23 24 25 26 27 28 1.4663 1.01 1.01 1.01 1.5419 1.09 1.09 1.4327 1.09 1.09 1.3613 1.01 1.253 1.3688 1.3774 1.01 1.4163 1.4154 1.4021 1.09 1.4125 1.09 1.4134 1.09 1.4085 1.3641 1.09 1.362 1.01 1.2535 1.3798 1.4146 1.4285 1.5348 1.09 1.09 1.5981 1.4352 1.09 1.5757 1.4567 1.09 1.09 1.09 1.2518 1.3135 1.7194 1.6007 1.6011 1.7111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 29 29 30 1 1 1 3 3 32 2 2 2 4 4 34 3 3 5 4 4 6 5 5 8 7 7 9 8 8 13 8 8 11 10 10 12 11 11 13 9 9 12 12 12 15 14 14 16 15 15 18 17 17 17 21 21 43 17 17 17 20 20 22 19 19 19 21 21 24 18 18 18 20 20 47 19 19 23 20 20 22 24 24 24 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 24 24 24 25 25 25 25 25 25 29 30 31 30 31 31 3 32 33 32 33 33 4 34 35 34 35 35 5 36 36 6 7 7 8 37 37 9 10 10 13 38 38 11 39 39 12 40 40 13 14 14 12 41 41 15 42 42 16 17 17 18 19 19 21 43 44 43 44 44 20 22 45 22 45 45 21 24 46 24 46 46 20 47 48 47 48 48 23 24 24 22 25 25 26 27 28 27 28 28 109.4712 109.4714 109.4714 109.4712 109.4705 109.4716 110.4138 105.682 105.6812 107.4547 107.4548 119.9998 112.2268 107.518 107.5182 104.8161 104.8157 120.0 123.8579 120.8148 115.3273 118.5178 118.0227 123.4595 130.1794 114.5246 115.296 125.4214 117.19 117.3883 121.1988 119.913 118.8882 121.5396 119.3383 119.1221 120.32 119.8049 119.8751 118.3022 127.4365 114.2593 121.2473 119.1467 119.606 131.7891 114.2051 114.0058 121.4619 118.5273 119.9322 125.1446 125.2789 109.512 101.7213 107.2063 107.2063 109.5491 109.5485 119.9995 114.1121 116.4362 94.5582 90.0233 126.0966 117.6455 90.3315 78.5872 155.3662 145.5589 100.1826 103.2532 110.7963 106.0238 106.0237 106.9614 106.9615 120.0004 134.5429 89.5363 135.4888 101.5781 129.1894 127.9524 110.231 111.4573 107.6758 110.498 108.2971 108.5706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 29 29 29 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 2 2 34 34 35 35 3 3 36 36 4 4 6 6 5 5 37 37 7 7 10 10 7 7 9 9 8 8 38 38 8 8 39 39 10 10 40 40 11 11 14 14 11 11 13 13 12 12 42 42 14 14 16 16 15 15 15 19 19 19 15 15 15 18 18 18 17 17 17 43 43 43 44 44 44 17 17 17 22 22 22 45 45 45 17 17 20 20 45 45 19 19 19 24 24 24 46 46 46 19 19 21 21 46 46 19 19 23 23 20 20 20 22 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 5 36 5 36 5 36 6 7 6 7 8 37 8 37 9 10 9 10 13 38 13 38 11 39 11 39 12 41 12 41 12 40 12 40 13 14 13 14 9 41 9 41 15 42 15 42 16 17 16 17 18 19 18 19 21 43 44 21 43 44 20 22 45 20 22 45 20 47 48 20 47 48 20 47 48 21 24 46 21 24 46 21 24 46 23 24 23 24 23 24 18 47 48 18 47 48 18 47 48 22 25 22 25 22 25 20 25 20 25 26 27 28 26 27 28 -91.6899 24.2172 152.4035 28.3102 144.2173 -87.5964 148.3109 -95.782 32.4042 -177.9455 -63.1954 67.3046 67.2606 -177.9892 -47.4892 -63.1526 51.5975 -177.9025 -177.7139 2.2862 65.8986 -114.1013 -61.3264 118.6737 -0.5163 179.4404 179.4835 -0.5598 -179.3096 0.6904 0.6448 -179.3552 1.0124 -179.2066 -178.9876 0.7934 179.9222 -0.0774 0.1416 -179.858 179.7317 -0.2677 -0.4693 179.5314 0.4325 -179.5677 -179.5679 0.4319 0.2315 -179.7684 -179.7691 0.2309 0.3395 179.7865 -179.6605 -0.2136 -0.6686 179.3316 179.8131 -0.1867 24.7819 -155.2187 -155.7522 24.2472 -4.8031 171.9694 175.1974 -8.0301 2.4115 -174.3572 179.2348 2.4661 -159.7682 85.2707 -44.8078 17.4336 -97.5275 132.394 -177.3159 -74.429 49.5901 5.4869 108.3739 -127.6071 -36.0145 -151.72 79.6912 77.2057 -38.4998 -167.0886 -149.2345 95.06 -33.5288 -24.3458 122.8144 -140.2429 -143.5511 3.609 100.5518 91.3818 -121.4581 -24.5153 65.8876 -121.0811 -176.9552 -3.9239 -45.2507 127.7806 34.985 150.1063 -80.1362 -35.0499 80.0714 -150.1711 -167.4082 -52.2869 77.4706 -4.0258 163.6627 69.4792 -122.8323 -158.87 8.8185 4.395 -163.5069 177.3096 9.4078 62.5892 -174.3282 -55.355 -132.7725 -9.6899 109.2833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 92 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00138 0.00184 0.00233 0.00313 0.00340 0.00381 0.00449 0.00507 0.00912 0.01199 0.01375 0.01621 0.01721 0.01898 0.01911 0.01926 0.01939 0.01980 0.02008 0.02029 0.02033 0.02062 0.02171 0.02304 0.02406 0.02642 0.02802 0.03037 0.03786 0.04114 0.04583 0.04821 0.05038 0.05241 0.05321 0.05389 0.05461 0.05910 0.05951 0.06041 0.06288 0.06515 0.06951 0.07227 0.07589 0.08473 0.08660 0.09182 0.09323 0.10347 0.10837 0.12627 0.13710 0.14475 0.14708 0.15608 0.15707 0.15833 0.16002 0.16022 0.16044 0.16059 0.16161 0.16172 0.16952 0.17227 0.18934 0.19934 0.21079 0.22112 0.22774 0.22822 0.23032 0.23324 0.23713 0.24105 0.24642 0.24775 0.25015 0.25106 0.25488 0.25966 0.27186 0.27855 0.28811 0.31108 0.32153 0.32471 0.32937 0.33557 0.34455 0.34693 0.34768 0.34808 0.34815 0.34826 0.34857 0.34938 0.34971 0.35146 0.35152 0.35452 0.35515 0.36328 0.37459 0.37868 0.38012 0.38907 0.39665 0.40269 0.41063 0.42494 0.42981 0.43179 0.43929 0.44274 0.44764 0.45233 0.46065 0.46169 0.46270 0.46653 0.47594 0.48528 0.49268 0.50441 0.50865 0.52133 0.53658 0.54684 0.55262 0.55585 0.61244 0.63848 0.82324 0.84098 0.84450 -1.57339212e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.85302 1.93610 1.93630 1.93493 2.90018 2.05895 2.06042 2.73365 2.06568 2.06554 2.60592 1.90797 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-0.10133 -0.00912 3.10546 2.98320 -0.18541 0.08635 2.97113 -3.08153 -0.19675 -2.86975 1.32593 -0.78252 0.51075 -1.57675 2.59798 3.06021 -1.60298 0.75306 -0.29739 1.32261 -2.60454 -0.50806 -2.64496 1.52662 1.58060 -0.55630 -2.66790 -2.58740 1.55888 -0.55272 -0.04201 1.99338 -2.29892 -2.03945 -0.00406 1.98682 2.19212 -2.05567 -0.06479 1.27631 -1.83280 3.11346 0.00435 -1.05378 2.12030 0.34034 2.47448 -1.71002 -1.31938 0.81476 2.91345 2.62837 -1.52068 0.57801 0.00460 -3.10664 1.86589 -1.24535 -2.06746 1.10448 -0.00457 3.10298 -3.11443 -0.00688 1.24467 -2.93686 -0.83522 -1.85366 0.24800 2.34964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000024 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.859132e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 24 25 25 25 2 29 30 31 3 32 33 4 34 35 5 36 6 7 8 37 9 10 13 38 11 39 12 40 13 14 41 15 42 16 17 18 19 21 43 44 20 22 45 21 24 46 47 48 23 24 25 26 27 28 1.5098 1.0245 1.0246 1.0239 1.5347 1.0896 1.0903 1.4466 1.0931 1.093 1.379 1.0097 1.2341 1.3773 1.4111 1.0106 1.4031 1.4027 1.392 1.0801 1.3915 1.0871 1.4034 1.08 1.4028 1.4109 1.0871 1.3815 1.0091 1.2355 1.3776 1.4723 1.451 1.541 1.098 1.0929 1.5536 1.5609 1.089 1.5305 1.4836 1.0909 1.0914 1.094 1.2132 1.381 1.7481 1.4818 1.4762 1.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 29 29 30 1 1 1 3 3 32 2 2 2 4 4 34 3 3 5 4 4 6 5 5 8 7 7 9 8 8 13 8 8 11 10 10 12 11 11 13 9 9 12 12 12 15 14 14 16 15 15 18 17 17 17 21 21 43 17 17 17 20 20 22 19 19 19 21 21 24 18 18 18 20 20 47 19 19 23 20 20 22 24 24 24 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 24 24 24 25 25 25 25 25 25 29 30 31 30 31 31 3 32 33 32 33 33 4 34 35 34 35 35 5 36 36 6 7 7 8 37 37 9 10 10 13 38 38 11 39 39 12 40 40 13 14 14 12 41 41 15 42 42 16 17 17 18 19 19 21 43 44 43 44 44 20 22 45 22 45 45 21 24 46 24 46 46 20 47 48 47 48 48 23 24 24 22 25 25 26 27 28 27 28 28 111.8821 111.8793 111.0932 107.4901 107.1839 107.0459 111.1382 106.8786 106.6852 110.5387 111.6819 109.7361 110.9446 110.6629 109.7934 108.4632 108.5419 108.3641 120.1639 117.8464 120.7161 121.475 113.9266 124.5894 128.1492 117.1569 114.651 124.1431 117.4395 118.4116 119.8784 119.7487 120.3716 121.6793 119.5384 118.782 119.9574 120.3172 119.7216 118.3296 124.0235 117.6279 121.7389 118.7231 119.5377 127.4491 114.5653 117.4913 123.755 114.907 121.3196 128.029 119.574 111.0113 103.5098 111.3437 110.8021 111.2461 111.4604 108.4604 105.4918 114.5841 112.5234 86.0996 119.7034 115.7537 106.0798 87.3543 117.46 116.2866 114.3583 112.5063 104.853 112.2579 109.9261 112.5012 108.6161 108.5933 135.277 90.7767 133.9167 95.7682 128.4722 135.7302 104.4201 103.2237 102.5186 114.8571 114.006 115.5651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 29 29 29 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 2 2 34 34 35 35 3 3 36 36 4 4 6 6 5 5 37 37 7 7 10 10 7 7 9 9 8 8 38 38 8 8 39 39 10 10 40 40 11 11 14 14 11 11 13 13 12 12 42 42 14 14 16 16 15 15 15 19 19 19 15 15 15 18 18 18 17 17 17 43 43 43 44 44 44 17 17 17 22 22 22 45 45 45 17 17 20 20 45 45 19 19 19 24 24 24 46 46 46 19 19 21 21 46 46 19 19 23 23 20 20 20 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 5 36 5 36 5 36 6 7 6 7 8 37 8 37 9 10 9 10 13 38 13 38 11 39 11 39 12 41 12 41 12 40 12 40 13 14 13 14 9 41 9 41 15 42 15 42 16 17 16 17 18 19 18 19 21 43 44 21 43 44 20 22 45 20 22 45 20 47 48 20 47 48 20 47 48 21 24 46 21 24 46 21 24 46 23 24 23 24 23 24 18 47 48 18 47 48 18 47 48 22 25 22 25 22 25 20 25 20 25 26 27 28 26 27 -60.0242 60.6659 178.0107 60.6597 -178.6502 -61.3054 -179.7708 -59.0807 58.264 179.4805 -60.0711 59.5052 60.973 -178.5787 -59.0024 -61.5082 58.9402 178.5165 -79.6 87.6046 158.6555 -34.1399 41.1183 -151.677 -3.7936 177.2576 -170.6272 10.424 -179.217 -1.7413 1.872 179.3477 -9.0635 171.8276 173.4077 -5.7012 -179.6441 0.7776 -0.5432 179.8785 179.1674 -0.6367 0.0059 -179.7982 0.5153 -179.66 -179.909 -0.0844 0.5733 179.8581 -179.6211 -0.3363 -0.5992 -178.9708 -179.8882 1.7402 0.0623 -179.7609 178.539 -1.2843 -15.7639 172.5764 165.8539 -5.8057 -0.5226 177.9297 170.9248 -10.6228 4.9481 170.2331 -176.5582 -11.2732 -164.4252 75.97 -44.8356 29.2639 -90.3409 148.8535 175.3373 -91.8435 43.1474 -17.0392 75.7799 -149.2292 -29.1097 -151.5451 87.4692 90.562 -31.8734 -152.8591 -148.2471 89.3175 -31.6681 -2.4071 114.2125 -131.7186 -116.852 -0.2324 113.8365 125.5994 -117.781 -3.712 73.1272 -105.0116 178.3883 0.2494 -60.3772 121.4839 19.4997 141.777 -97.977 -75.5949 46.6824 166.9284 150.5942 -87.1285 33.1175 0.2634 -177.9976 106.9075 -71.3535 -118.4568 63.2822 -0.2619 177.7876 -178.4438 -0.3943 71.3143 -168.2698 -47.8547 -106.2067 14.2092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 392.26209999999986 AuxInfo=1/0/N:2;3;5;8;9;10;11;12;13;15;18;19;20;21;22;1;4;7;14;17;24;6;16;23;26;27;28;25;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nN0C0C0N0C0O0N0C0C0C0C0C0C0N0C0O0N0C0C0C0C0C0O0N0S0O0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-15.7172,8.88,-.1032;-15.4704,7.4357,-.0452;-13.9558,7.1477,-.0666;-13.671,5.7436,-.0589;-12.4126,5.2252,-.0291;-11.4402,6.0153,-.0169;-12.2785,3.8631,-.0131;-11.1447,3.0823,.0295;-9.8154,3.5676,.0878;-11.3254,1.6785,.0184;-10.2264,.7918,.0537;-8.9061,1.2935,.1063;-8.7228,2.6898,.1297;-7.7472,.5754,.149;-7.4446,-.685,-.2691;-8.3246,-1.4514,-.7267;-6.1255,-1.0888,-.2437;-5.0446,-.3102,.2321;-5.6324,-2.3292,-.7527;-4.0666,-2.5523,-.5241;-3.8472,-.9942,-.4417;-5.9139,-3.4983,.0306;-6.9571,-4.1156,.3431;-4.6244,-3.7237,.1383;-3.8413,-5.1784,.6145;-2.7121,-4.8676,1.7057;-4.8885,-6.2491,1.1807;-3.0829,-5.8377,-.7705;-15.7803,9.2486,.835;-14.9579,9.332,-.5922;-16.5836,9.0541,-.5922;-15.8515,7.1103,.9227;-15.8938,7.0274,-.9629;-13.5671,7.5058,-1.0199;-13.5374,7.5221,.8677;-14.418,5.0641,-.0758;-13.1514,3.3556,-.0364;-9.6289,4.6415,.1007;-12.3354,1.2703,-.0182;-10.3981,-.2845,.0402;-7.7142,3.0997,.1813;-6.9704,1.0672,.567;-4.9902,-.4589,1.3105;-5.1671,.6939,-.1741;-6.1335,-2.233,-1.7159;-3.0615,-2.8743,-.7966;-2.9953,-.8274,.2175;-3.825,-.6216,-1.4658; 0.000000 1.466340 0.000000 2.470769 1.541866 0.000000 3.745110 2.470074 1.432711 0.000000 4.927842 3.773164 2.465569 1.361304 0.000000 5.148475 4.273248 2.759173 2.247612 1.252969 0.000000 6.082932 4.790908 3.688485 2.340395 1.368750 2.309660 0.000000 7.385096 6.137600 4.943661 3.670550 2.490632 2.948248 1.377354 0.000000 7.942888 6.852658 5.475767 4.429676 3.083296 2.939744 2.482813 1.416322 0.000000 8.435956 7.094468 6.069547 4.693990 3.709940 4.338494 2.383734 1.415425 2.419461 0.000000 9.777134 8.464671 7.370251 6.033095 4.943806 5.363140 3.694376 2.467791 2.806330 1.412454 0.000000 10.197494 8.991029 7.733071 6.521818 5.269857 5.360183 4.241419 2.866420 2.449184 2.451218 1.413424 0.000000 9.343110 8.251265 6.877149 5.817659 4.479681 4.297005 3.746941 2.455454 1.402112 2.794341 2.422656 1.408464 0.000000 11.513095 10.331963 9.043720 7.864153 6.589257 6.577121 5.600703 4.223904 3.637949 3.746577 2.490474 1.364071 2.328779 0.000000 12.647239 11.419685 10.187648 8.952035 7.724559 7.805281 6.642073 5.288829 4.881884 4.552872 3.166011 2.488310 3.630773 1.361962 0.000000 12.719194 11.424013 10.300083 8.988801 7.859751 8.121759 6.662338 5.392483 5.298760 4.399519 3.042685 2.926961 4.247620 2.282144 1.253468 0.000000 13.834653 12.650439 11.365969 10.180875 8.912914 8.875004 7.901501 6.531787 5.950409 5.896164 4.521363 3.678319 4.600401 2.356615 1.379772 2.280549 0.000000 14.088161 12.991250 11.624061 10.542637 9.219311 8.998736 8.354960 6.982854 6.149667 6.591512 5.300717 4.183199 4.747623 2.845211 2.480291 3.602822 1.414572 0.000000 15.092094 13.879479 12.631773 11.413604 10.176607 10.193256 9.113835 7.764054 7.278469 7.004674 5.612122 4.957769 5.959867 3.704307 2.494253 2.831826 1.428541 2.321990 0.000000 16.328296 15.166995 13.859926 12.699765 11.418899 11.315136 10.433345 9.063913 8.418863 8.419254 7.032856 6.213675 7.041930 4.876766 3.868232 4.402735 2.541614 2.560418 1.598070 0.000000 15.443790 14.363777 12.985165 11.918489 10.593221 10.342464 9.739764 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4.43425 4.45544 4.50101 4.55063 4.59683 4.62225 4.66019 4.72708 4.86986 4.91781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N C C N C O N C C C C C C N C O N C C C C C O N S O O O H H H H H H H H H H H H H H H H H H H H -0.525678 -0.106052 -0.050074 -0.570805 0.804309 -0.581780 -0.668476 0.310946 -0.113820 -0.168308 -0.110307 0.313654 -0.169860 -0.681159 0.799864 -0.589047 -0.494839 -0.076864 -0.037787 0.065970 -0.194054 0.593277 -0.526506 -0.581271 1.155782 -0.606401 -0.597473 -0.609970 0.382571 0.381944 0.387647 0.193323 0.190510 0.153694 0.157557 0.297717 0.291034 0.120756 0.108010 0.119651 0.108300 0.291333 0.139948 0.140348 0.146988 0.134244 0.138981 0.132175 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -50.4791 60.6080 -7.1859 79.2029 861.6593 18.5976 -179.3176 -697.0522 -19.4596 95.4946 628.0129 -215.0489 -412.9640 -697.0522 -19.4596 95.4946 -13350.6750 2614.2502 -123.7211 -2735.6579 9725.0317 832.8325 1241.5434 163.8591 134.9304 -908.5332 199774.7984 325.2173 -1918.0537 -138115.3501 -16536.8064 -30098.4161 5478.6979 -362.6484 1487.7134 52869.1648 -10460.3192 -2652.3024 12050.2358 -5133.5444 507.1822 0 -1761.7288046 2.979E-9 5.503E-6 466.9121874,-159.8835714,-307.028616,-518.2412227,-14.4677097,70.9978924 C01 [X(C15H20N6O6S1)] -19.8600046 23.845017 -2.8271507 -0.000006458 -0.000005523 -0.000001660 -0.000003695 -0.000003194 -0.000004250 0.000001801 0.000001678 -0.000000078 0.000004147 0.000004033 -0.000002648 0.000002643 0.000002058 0.000000418 -0.000001108 -0.000001250 0.000004884 0.000005130 0.000004656 -0.000002959 0.000003974 0.000003671 -0.000001305 0.000000721 0.000000544 0.000004320 0.000006750 0.000006148 -0.000005799 0.000006037 0.000005581 -0.000004708 0.000002720 0.000002356 0.000000839 0.000000074 -0.000000039 0.000005313 0.000001873 0.000001618 0.000002376 0.000003091 0.000003033 -0.000002003 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Gaussian 16 GINC-ART 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 0 0 0 0 0 392.26209999999986 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remark line goes here Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 24 25 25 25 2 29 30 31 3 32 33 4 34 35 5 36 6 7 8 37 9 10 13 38 11 39 12 40 13 14 41 15 42 16 17 18 19 21 43 44 20 22 45 21 24 46 47 48 23 24 25 26 27 28 1.5098 1.0245 1.0246 1.0239 1.5347 1.0896 1.0903 1.4466 1.0931 1.093 1.379 1.0097 1.2341 1.3773 1.4111 1.0106 1.4031 1.4027 1.392 1.0801 1.3915 1.0871 1.4034 1.08 1.4028 1.4109 1.0871 1.3815 1.0091 1.2355 1.3776 1.4723 1.451 1.541 1.098 1.0929 1.5536 1.5609 1.089 1.5305 1.4836 1.0909 1.0914 1.094 1.2132 1.381 1.7481 1.4818 1.4762 1.4802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 29 29 30 1 1 1 3 3 32 2 2 2 4 4 34 3 3 5 4 4 6 5 5 8 7 7 9 8 8 13 8 8 11 10 10 12 11 11 13 9 9 12 12 12 15 14 14 16 15 15 18 17 17 17 21 21 43 17 17 17 20 20 22 19 19 19 21 21 24 18 18 18 20 20 47 19 19 23 20 20 22 24 24 24 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 24 24 24 25 25 25 25 25 25 29 30 31 30 31 31 3 32 33 32 33 33 4 34 35 34 35 35 5 36 36 6 7 7 8 37 37 9 10 10 13 38 38 11 39 39 12 40 40 13 14 14 12 41 41 15 42 42 16 17 17 18 19 19 21 43 44 43 44 44 20 22 45 22 45 45 21 24 46 24 46 46 20 47 48 47 48 48 23 24 24 22 25 25 26 27 28 27 28 28 111.8821 111.8793 111.0932 107.4901 107.1839 107.0459 111.1382 106.8786 106.6852 110.5387 111.6819 109.7361 110.9446 110.6629 109.7934 108.4632 108.5419 108.3641 120.1639 117.8464 120.7161 121.475 113.9266 124.5894 128.1492 117.1569 114.651 124.1431 117.4395 118.4116 119.8784 119.7487 120.3716 121.6793 119.5384 118.782 119.9574 120.3172 119.7216 118.3296 124.0235 117.6279 121.7389 118.7231 119.5377 127.4491 114.5653 117.4913 123.755 114.907 121.3196 128.029 119.574 111.0113 103.5098 111.3437 110.8021 111.2461 111.4604 108.4604 105.4918 114.5841 112.5234 86.0996 119.7034 115.7537 106.0798 87.3543 117.46 116.2866 114.3583 112.5063 104.853 112.2579 109.9261 112.5012 108.6161 108.5933 135.277 90.7767 133.9167 95.7682 128.4722 135.7302 104.4201 103.2237 102.5186 114.8571 114.006 115.5651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 29 29 29 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 2 2 34 34 35 35 3 3 36 36 4 4 6 6 5 5 37 37 7 7 10 10 7 7 9 9 8 8 38 38 8 8 39 39 10 10 40 40 11 11 14 14 11 11 13 13 12 12 42 42 14 14 16 16 15 15 15 19 19 19 15 15 15 18 18 18 17 17 17 43 43 43 44 44 44 17 17 17 22 22 22 45 45 45 17 17 20 20 45 45 19 19 19 24 24 24 46 46 46 19 19 21 21 46 46 19 19 23 23 20 20 20 22 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 5 36 5 36 5 36 6 7 6 7 8 37 8 37 9 10 9 10 13 38 13 38 11 39 11 39 12 41 12 41 12 40 12 40 13 14 13 14 9 41 9 41 15 42 15 42 16 17 16 17 18 19 18 19 21 43 44 21 43 44 20 22 45 20 22 45 20 47 48 20 47 48 20 47 48 21 24 46 21 24 46 21 24 46 23 24 23 24 23 24 18 47 48 18 47 48 18 47 48 22 25 22 25 22 25 20 25 20 25 26 27 28 26 27 28 -60.0242 60.6659 178.0107 60.6597 -178.6502 -61.3054 -179.7708 -59.0807 58.264 179.4805 -60.0711 59.5052 60.973 -178.5787 -59.0024 -61.5082 58.9402 178.5165 -79.6 87.6046 158.6555 -34.1399 41.1183 -151.677 -3.7936 177.2576 -170.6272 10.424 -179.217 -1.7413 1.872 179.3477 -9.0635 171.8276 173.4077 -5.7012 -179.6441 0.7776 -0.5432 179.8785 179.1674 -0.6367 0.0059 -179.7982 0.5153 -179.66 -179.909 -0.0844 0.5733 179.8581 -179.6211 -0.3363 -0.5992 -178.9708 -179.8882 1.7402 0.0623 -179.7609 178.539 -1.2843 -15.7639 172.5764 165.8539 -5.8057 -0.5226 177.9297 170.9248 -10.6228 4.9481 170.2331 -176.5582 -11.2732 -164.4252 75.97 -44.8356 29.2639 -90.3409 148.8535 175.3373 -91.8435 43.1474 -17.0392 75.7799 -149.2292 -29.1097 -151.5451 87.4692 90.562 -31.8734 -152.8591 -148.2471 89.3175 -31.6681 -2.4071 114.2125 -131.7186 -116.852 -0.2324 113.8365 125.5994 -117.781 -3.712 73.1272 -105.0116 178.3883 0.2494 -60.3772 121.4839 19.4997 141.777 -97.977 -75.5949 46.6824 166.9284 150.5942 -87.1285 33.1175 0.2634 -177.9976 106.9075 -71.3535 -118.4568 63.2822 -0.2619 177.7876 -178.4438 -0.3943 71.3143 -168.2698 -47.8547 -106.2067 14.2092 134.6243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00116 0.00161 0.00166 0.00256 0.00290 0.00290 0.00336 0.00392 0.00470 0.00495 0.00561 0.00582 0.00688 0.01240 0.01523 0.01680 0.01795 0.01818 0.01890 0.01931 0.02096 0.02194 0.02343 0.02365 0.02435 0.02551 0.02868 0.03116 0.03367 0.03923 0.03960 0.04054 0.04074 0.04377 0.04440 0.04587 0.04980 0.05039 0.05050 0.05242 0.05512 0.05831 0.06184 0.06346 0.07166 0.07365 0.07631 0.08394 0.08794 0.09158 0.10024 0.11115 0.11151 0.11162 0.12074 0.12261 0.12669 0.12727 0.12994 0.13303 0.13736 0.13948 0.14141 0.14467 0.15150 0.16049 0.16164 0.16874 0.16996 0.17506 0.18129 0.19058 0.19110 0.19287 0.19682 0.19965 0.20988 0.21827 0.22415 0.23220 0.23566 0.23830 0.23939 0.24694 0.25139 0.25304 0.26322 0.26565 0.27271 0.27998 0.28773 0.29296 0.29900 0.31036 0.32692 0.32898 0.33886 0.33964 0.34097 0.34180 0.34397 0.34673 0.34861 0.34993 0.35083 0.35420 0.35575 0.35680 0.35719 0.35806 0.37053 0.37584 0.38711 0.39803 0.40543 0.42067 0.43152 0.43328 0.43865 0.44081 0.45815 0.46518 0.47031 0.47154 0.47183 0.48792 0.49051 0.50282 0.51201 0.53366 0.54759 0.55755 0.57324 0.57802 0.77655 0.78488 0.84644 Angle between quadratic step and forces= 76.97 degrees. 1 2 0.00002215 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.85302 1.93610 1.93630 1.93493 2.90018 2.05895 2.06042 2.73365 2.06568 2.06554 2.60592 1.90797 2.33212 2.60266 2.66662 1.90984 2.65145 2.65078 2.63055 2.04111 2.62948 2.05428 2.65208 2.04093 2.65088 2.66614 2.05436 2.61064 1.90690 2.33477 2.60322 2.78224 2.74197 2.91214 2.07496 2.06536 2.93594 2.94963 2.05790 2.89216 2.80360 2.06151 2.06240 2.06737 2.29260 2.60979 3.30346 2.80029 2.78962 2.79712 1.95271 1.95266 1.93894 1.87606 1.87071 1.86830 1.93973 1.86538 1.86201 1.92926 1.94922 1.91526 1.93635 1.93143 1.91626 1.89304 1.89441 1.89131 2.09725 2.05681 2.10689 2.12014 1.98839 2.17449 2.23663 2.04477 2.00104 2.16671 2.04971 2.06667 2.09227 2.09001 2.10088 2.12371 2.08634 2.07314 2.09365 2.09993 2.08954 2.06524 2.16462 2.05299 2.12475 2.07211 2.08633 2.22441 1.99954 2.05061 2.15993 2.00550 2.11743 2.23453 2.08696 1.93751 1.80659 1.94331 1.93386 1.94161 1.94535 1.89299 1.84118 1.99987 1.96390 1.50272 2.08922 2.02028 1.85144 1.52462 2.05006 2.02958 1.99593 1.96361 1.83003 1.95927 1.91857 1.96352 1.89571 1.89531 2.36103 1.58435 2.33729 1.67147 2.24226 2.36894 1.82247 1.80159 1.78929 2.00463 1.98978 2.01699 -1.04762 1.05882 3.10687 1.05871 -3.11803 -1.06998 -3.13759 -1.03115 1.01690 3.13253 -1.04844 1.03856 1.06418 -3.11679 -1.02979 -1.07352 1.02870 3.11570 -1.38928 1.52899 2.76906 -0.59585 0.71765 -2.64726 -0.06621 3.09373 -2.97801 0.18193 -3.12793 -0.03039 0.03267 3.13021 -0.15819 2.99896 3.02654 -0.09950 -3.13538 0.01357 -0.00948 3.13947 3.12706 -0.01111 0.00010 -3.13807 0.00899 -3.13566 -3.14001 -0.00147 0.01001 3.13912 -3.13498 -0.00587 -0.01046 -3.12363 -3.13964 0.03037 0.00109 -3.13742 3.11609 -0.02241 -0.27513 3.01203 2.89470 -0.10133 -0.00912 3.10546 2.98320 -0.18540 0.08636 2.97113 -3.08152 -0.19675 -2.86976 1.32593 -0.78253 0.51075 -1.57675 2.59798 3.06021 -1.60297 0.75306 -0.29739 1.32261 -2.60454 -0.50806 -2.64496 1.52663 1.58060 -0.55630 -2.66789 -2.58740 1.55889 -0.55271 -0.04201 1.99338 -2.29892 -2.03945 -0.00406 1.98682 2.19212 -2.05567 -0.06479 1.27631 -1.83280 3.11346 0.00435 -1.05378 2.12029 0.34033 2.47448 -1.71002 -1.31938 0.81476 2.91345 2.62837 -1.52068 0.57801 0.00460 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2.046682 3.180428 1.010644 2.049949 3.343136 2.502691 3.891546 4.712296 4.467409 6.108711 6.924441 6.708029 8.252447 8.969451 9.311737 10.621956 10.359282 9.980907 9.833045 11.051744 12.595777 12.587212 12.800937 13.551409 6.400842 6.430945 6.681723 4.552062 4.603982 4.374432 4.343980 2.178136 0.000000 6.548205 5.413061 4.949009 4.155149 2.788883 2.232674 2.740753 2.153891 1.080109 3.392518 3.881610 3.417085 2.150527 4.557171 5.848721 6.305153 6.853483 6.983908 8.195991 9.162739 8.484102 8.743350 8.741647 9.529082 10.815963 10.407894 11.176339 11.899041 6.382219 7.293797 7.055908 4.742426 5.999092 5.909440 4.654651 4.821917 3.725295 0.000000 8.157925 6.661924 6.090469 4.659382 3.975789 4.820271 2.607040 2.157068 3.397710 1.087079 2.138806 3.397782 3.851156 4.618580 5.107397 4.664073 6.472249 7.424824 7.367932 8.759672 8.702611 8.095998 7.984587 9.214047 10.838070 11.011704 11.041969 11.697719 8.490383 8.599099 8.667904 6.424530 6.583457 6.633721 6.497311 4.387709 2.261275 4.295286 0.000000 10.161513 8.694742 8.204751 6.828858 5.854826 6.347946 4.553897 3.415635 3.881511 2.149363 1.080012 2.153821 3.391808 2.738276 2.788828 2.241947 4.132600 5.254926 4.934579 6.340972 6.409625 5.770934 5.816581 6.849305 8.523125 8.794066 8.814742 9.298155 10.385054 10.726291 10.605871 8.249804 8.711956 8.872027 8.439918 6.729081 4.563363 4.961613 2.460130 0.000000 8.912033 7.769383 7.389212 6.486614 5.112242 4.682710 4.619594 3.396864 2.138711 3.851196 3.397351 2.157145 1.087122 2.610878 3.971556 4.784658 4.694125 4.598394 6.091036 6.877837 6.100940 6.635399 6.803734 7.256195 8.484036 8.013967 8.970054 9.541392 8.737764 9.703566 9.324837 7.007716 8.268951 8.338105 7.112003 7.011848 5.429447 2.460675 4.938253 4.295052 0.000000 10.974224 9.731418 9.332552 8.256289 6.931130 6.739586 6.108475 4.710893 3.893279 4.464986 3.339734 2.047563 2.504422 1.009087 2.052754 3.176891 2.460978 2.434300 3.889038 4.631742 3.940356 4.597123 5.007800 5.135345 6.490758 6.186881 7.110692 7.429436 10.885411 11.739310 11.365882 9.000100 10.094884 10.224960 9.168002 8.598500 6.687929 4.566672 5.426561 3.720862 2.266418 0.000000 13.151745 11.960614 11.711898 10.685432 9.346863 9.065227 8.561261 7.165342 6.320241 6.824619 5.581545 4.450266 4.939623 3.140834 3.014460 4.112958 2.133090 1.098020 2.935930 2.949607 2.192441 3.128619 3.788532 3.114918 4.121292 3.640897 4.898809 5.132993 13.044075 13.981907 13.437124 11.135223 12.303817 12.650382 11.535578 11.035155 9.129646 6.889450 7.706600 5.658994 4.467461 2.559501 0.000000 12.925891 11.717269 11.246534 10.180530 8.861645 8.633470 8.037098 6.650247 5.829234 6.311367 5.087450 3.965714 4.465817 2.690804 2.826344 4.017838 2.122524 1.092940 3.303798 3.350516 2.191283 4.198103 5.032277 4.180303 5.387059 4.972493 6.367580 6.073343 12.775201 13.686539 13.339958 10.990453 12.119872 12.114248 11.008204 10.523646 8.579766 6.421165 7.194641 5.198166 4.049116 2.063510 1.777686 0.000000 14.433621 13.027530 12.657342 11.355598 10.229875 10.427952 9.050681 7.732049 7.577358 6.718298 5.358714 5.138282 6.393452 4.027709 2.679770 2.538530 2.121751 3.319289 1.088994 2.297039 3.318560 2.258180 3.041401 2.915056 4.624289 5.378396 5.145670 4.967238 14.561051 15.113851 14.776646 12.403370 13.100019 13.418332 12.758591 11.357476 9.206319 8.522294 7.131519 4.678856 6.597904 4.464473 3.956065 4.057758 0.000000 16.330260 14.995316 14.597557 13.368079 12.149179 12.166234 11.075682 9.693811 9.261139 8.866062 7.476143 6.910662 7.933974 5.564704 4.506836 4.891280 3.266184 3.380569 2.273095 1.090906 2.215766 2.895679 4.070549 2.151792 3.252868 3.936761 4.353862 3.010498 16.339160 17.061993 16.678956 14.301187 15.187337 15.407195 14.555406 13.487679 11.359352 10.069891 9.422511 6.974995 7.820150 5.557172 3.995350 4.163581 2.597124 0.000000 15.428637 14.234821 13.875858 12.816099 11.488726 11.231990 10.648831 9.243117 8.440921 8.790201 7.472949 6.459751 7.051594 5.069029 4.620743 5.566538 3.300699 2.199997 3.356683 2.193599 1.091373 3.699838 4.758293 2.780769 3.292999 2.770228 4.624184 3.685246 15.283709 16.234490 15.761407 13.443495 14.599050 14.774000 13.654375 13.139352 11.161029 9.016199 9.599762 7.361695 6.574084 4.561523 2.417709 2.751913 4.279387 2.766699 0.000000 15.200516 13.944062 13.421722 12.277635 11.006652 10.886891 10.061338 8.676794 8.031495 8.096431 6.772324 5.931660 6.689101 4.589420 4.058243 4.910552 2.841648 2.172737 3.011517 2.146660 1.094004 4.046427 5.209379 3.459186 4.509701 4.391679 5.791825 4.619742 15.083532 15.930751 15.628436 13.255021 14.288102 14.238036 13.225657 12.524447 10.475482 8.706492 8.820163 6.554273 6.394365 4.277324 3.053329 2.380144 3.606758 2.400790 1.774635 0.000000 0.5439887 0.0393094 0.0386892 1 -1761.72880456 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.49D-14 1.00D-09 XBig12= 2.61D+02 8.42D+00. AX will form 3 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.49D-14 1.00D-09 XBig12= 4.69D+01 1.33D+00. 145 vectors produced by pass 2 Test12= 4.49D-14 1.00D-09 XBig12= 3.72D-01 6.57D-02. 144 vectors produced by pass 3 Test12= 4.49D-14 1.00D-09 XBig12= 1.86D-03 5.14D-03. 144 vectors produced by pass 4 Test12= 4.49D-14 1.00D-09 XBig12= 4.57D-06 1.76D-04. 109 vectors produced by pass 5 Test12= 4.49D-14 1.00D-09 XBig12= 6.15D-09 7.96D-06. 29 vectors produced by pass 6 Test12= 4.49D-14 1.00D-09 XBig12= 6.60D-12 2.95D-07. 5 vectors produced by pass 7 Test12= 4.49D-14 1.00D-09 XBig12= 7.50D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 870 with 147 vectors. Isotropic polarizability for W= 0.000000 306.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT77091.700S 2021-10-16T21:31:56.000 -19.11436 -19.11401 -14.48022 -14.37729 -14.37391 -14.37015 -14.36927 -14.36638 -10.32682 -10.32066 -10.29540 -10.26545 -10.24806 -10.23821 -10.23694 -10.23674 -10.23552 -10.23234 -10.19577 -10.19349 -10.19332 -10.18877 -10.18848 -8.12889 -6.09501 -6.09300 -6.09290 -1.10748 -1.05624 -1.05254 -1.04162 -1.02287 -0.97275 -0.96740 -0.96386 -0.94988 -0.94344 -0.92858 -0.92214 -0.84368 -0.78688 -0.78047 -0.75495 -0.75003 -0.73508 -0.68474 -0.67499 -0.65203 -0.63127 -0.61936 -0.60604 -0.60449 -0.59625 -0.58977 -0.57968 -0.56329 -0.55058 -0.53496 -0.52632 -0.52212 -0.51756 -0.51373 -0.47962 -0.46924 -0.46775 -0.46526 -0.45314 -0.45073 -0.44791 -0.44426 -0.43944 -0.43865 -0.43645 -0.42827 -0.42396 -0.41955 -0.41758 -0.41163 -0.40868 -0.39417 -0.39325 -0.38592 -0.37907 -0.37158 -0.36749 -0.35603 -0.34984 -0.33344 -0.32465 -0.32434 -0.31248 -0.30345 -0.28838 -0.28186 -0.27917 -0.27656 -0.26840 -0.26663 -0.25491 -0.24962 -0.24569 -0.23264 -0.19979 -0.00747 -0.00552 0.01254 0.02156 0.04573 0.06387 0.07183 0.07894 0.08870 0.08971 0.09092 0.09892 0.10070 0.11084 0.11617 0.11926 0.12910 0.13310 0.13500 0.13680 0.14888 0.14949 0.15398 0.16234 0.16402 0.16688 0.16882 0.17599 0.18301 0.18858 0.19713 0.19794 0.20581 0.20884 0.21083 0.21246 0.22022 0.23098 0.23779 0.24591 0.25556 0.26756 0.28415 0.30284 0.31718 0.32612 0.33139 0.33801 0.33933 0.35538 0.36946 0.38053 0.38969 0.39428 0.40599 0.40959 0.41850 0.43601 0.46854 0.47779 0.49008 0.49167 0.50107 0.50962 0.51588 0.52146 0.52927 0.53203 0.53738 0.54032 0.54834 0.55549 0.56457 0.57116 0.57936 0.58439 0.58790 0.58950 0.59034 0.59444 0.60990 0.61649 0.61913 0.62140 0.63351 0.64050 0.64403 0.64738 0.64881 0.65678 0.66019 0.66554 0.67782 0.67954 0.69178 0.69793 0.71542 0.72702 0.73801 0.75301 0.75439 0.76508 0.76628 0.77154 0.77877 0.77996 0.78464 0.79176 0.80165 0.80444 0.80859 0.81249 0.81404 0.82167 0.82361 0.82562 0.82596 0.83314 0.83512 0.83840 0.84567 0.85266 0.86098 0.86117 0.86674 0.86909 0.87387 0.87683 0.88464 0.88846 0.90156 0.90727 0.91140 0.91939 0.92380 0.92467 0.94484 0.96042 0.96448 0.97226 0.98602 0.99470 1.00558 1.01043 1.01114 1.02638 1.03478 1.04153 1.04590 1.05077 1.05582 1.05727 1.07832 1.08991 1.09912 1.11404 1.12931 1.14161 1.15733 1.16666 1.17685 1.19087 1.19613 1.20479 1.21674 1.22369 1.22536 1.22906 1.23739 1.24993 1.25986 1.26878 1.27230 1.27862 1.28754 1.29436 1.30915 1.32502 1.35412 1.37430 1.38298 1.39161 1.39546 1.40567 1.41030 1.42311 1.43141 1.43420 1.45079 1.45329 1.46475 1.47763 1.48540 1.50284 1.52765 1.53733 1.54519 1.55971 1.57562 1.59024 1.61605 1.62656 1.63623 1.64158 1.64728 1.66063 1.66881 1.67563 1.68097 1.70651 1.73344 1.75239 1.76475 1.76887 1.77030 1.77396 1.77800 1.78344 1.79262 1.79353 1.79713 1.79948 1.80422 1.81085 1.81537 1.82143 1.82527 1.82826 1.83818 1.84073 1.84185 1.84770 1.85109 1.85300 1.85659 1.86502 1.87355 1.88322 1.89089 1.89747 1.91608 1.92651 1.92772 1.94059 1.94676 1.95647 1.95711 1.96832 1.97071 1.97348 1.98123 1.98260 1.99527 2.01563 2.03155 2.03450 2.03518 2.04157 2.05375 2.06569 2.06921 2.08576 2.09177 2.09381 2.10242 2.10924 2.12015 2.12195 2.13586 2.14111 2.15145 2.16231 2.18655 2.19047 2.19507 2.19865 2.20930 2.21472 2.22636 2.23358 2.24626 2.26981 2.27377 2.27736 2.28932 2.30406 2.31213 2.32175 2.32944 2.33650 2.34042 2.35036 2.36425 2.37472 2.37770 2.38683 2.40206 2.41209 2.41341 2.42273 2.44161 2.45425 2.46060 2.46841 2.48845 2.49554 2.49814 2.50246 2.51718 2.52579 2.52796 2.54254 2.54469 2.56119 2.56617 2.57315 2.58800 2.59730 2.60521 2.61141 2.62170 2.63635 2.64450 2.64992 2.65158 2.66018 2.66192 2.67462 2.68552 2.69730 2.70117 2.70893 2.72272 2.73355 2.74059 2.75014 2.75160 2.76057 2.77847 2.79901 2.80058 2.80626 2.81858 2.82724 2.83152 2.84919 2.85999 2.87048 2.88199 2.89443 2.89780 2.90810 2.91834 2.93397 2.93964 2.96677 2.97976 2.99841 3.02094 3.05268 3.08362 3.10695 3.11102 3.11683 3.13217 3.16520 3.19748 3.23421 3.24064 3.26554 3.27120 3.28521 3.29560 3.30372 3.32090 3.32735 3.38870 3.40674 3.43349 3.44821 3.47884 3.49895 3.52313 3.52423 3.54037 3.56661 3.63109 3.78282 3.80262 3.85452 3.88992 3.99391 4.05784 4.07947 4.09160 4.12741 4.15223 4.16760 4.17735 4.19667 4.22814 4.26027 4.27340 4.33534 4.35781 4.40501 4.43425 4.45544 4.50101 4.55063 4.59683 4.62225 4.66019 4.72708 4.86986 4.91781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N C C N C O N C C C C C C N C O N C C C C C O N S O O O H H H H H H H H H H H H H H H H H H H H -0.525678 -0.106052 -0.050075 -0.570804 0.804309 -0.581780 -0.668476 0.310947 -0.113820 -0.168308 -0.110307 0.313654 -0.169860 -0.681159 0.799864 -0.589047 -0.494838 -0.076864 -0.037788 0.065971 -0.194054 0.593275 -0.526505 -0.581272 1.155782 -0.606401 -0.597472 -0.609970 0.382571 0.381944 0.387647 0.193323 0.190510 0.153694 0.157557 0.297717 0.291033 0.120756 0.108010 0.119651 0.108300 0.291333 0.139948 0.140348 0.146989 0.134244 0.138981 0.132175 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C N C O N C C C C C C N C O N C C C C C O N S O O O 0.626483 0.277780 0.261176 -0.273088 0.804309 -0.581780 -0.377443 0.310947 0.006936 -0.060298 0.009344 0.313654 -0.061560 -0.389827 0.799864 -0.589047 -0.494838 0.203432 0.109200 0.200215 0.077103 0.593275 -0.526505 -0.581272 1.155782 -0.606401 -0.597472 -0.609970 -0.00001 352.049 -95.778 341.400 39.563 18.257 224.778 393.162 -59.419 366.986 44.928 35.749 273.612 -3.7138 -0.0024 -0.0022 -0.0019 2.3146 9.2242 13.0247 23.9221 29.6649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7771 23.0671 29.3152 35.9137 42.8419 45.2837 54.9867 61.1710 68.5284 78.9378 88.0478 102.0365 128.0310 132.2625 139.5484 159.8671 179.2433 187.2114 219.6942 251.5850 263.3343 274.4740 286.9524 293.5780 305.1167 312.0671 330.2386 353.9322 373.8848 381.3666 391.3105 419.1641 439.3720 459.9189 480.5380 493.0351 496.4320 518.6968 532.1502 541.9842 552.7362 600.2788 620.1163 643.4031 650.0771 713.4761 721.2761 724.1591 738.5654 747.1902 763.1757 800.2016 814.1682 831.7126 842.2738 845.6331 865.1098 877.2040 892.7887 909.5297 910.8435 942.1815 942.9627 956.4324 962.8720 985.6358 992.9774 1011.4672 1013.8219 1026.9209 1031.8660 1067.0325 1102.1723 1118.3787 1140.1749 1149.5611 1165.1772 1179.4013 1184.5069 1203.4699 1206.5514 1217.1250 1224.4637 1228.5435 1238.8249 1244.4698 1246.7732 1269.5278 1298.8249 1303.7865 1317.9390 1341.4292 1341.5759 1344.8654 1352.1153 1365.8415 1370.3688 1388.8493 1389.3623 1401.4901 1442.4204 1448.7042 1479.6571 1484.0752 1508.2017 1522.9405 1536.2196 1538.4165 1554.1220 1559.9139 1586.6344 1649.2605 1672.1102 1673.8354 1675.5268 1719.9739 1740.1890 1830.8229 3029.9126 3079.3117 3080.7120 3107.2423 3124.3443 3128.3231 3132.5734 3146.4184 3156.9962 3177.6979 3180.1307 3191.9354 3265.3414 3266.5245 3425.1314 3510.9014 3520.3094 3613.1703 3640.7766 3641.0783 7.4413 5.0071 6.2257 8.5918 4.8425 8.2221 5.7001 6.0797 7.2597 7.6872 6.2524 6.0824 1.9806 5.7196 4.3295 5.3770 3.1537 5.2282 5.4462 6.9618 1.3189 4.1306 2.0033 3.1486 2.3201 1.9530 7.9385 6.8705 5.9275 6.0504 5.3939 3.2520 4.2965 1.2984 4.6947 1.5369 3.0294 8.7750 2.5338 13.5234 6.0821 8.6562 6.6802 3.7610 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