Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 23-Jan-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 19 19 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 240.98949999999996 0 1 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.506,.549,1.336;.079,.749,1.758;.742,-.01,1.317;-1.772,.655,-.329;-2.827,.521,-.61;-2.013,-1.025,1.748;-2.642,1.85,2.092;-3.738,2.306,1.387;-4.601,3.205,2.042;-5.517,3.59,1.484;-4.381,3.634,3.324;-5.368,4.564,4.009;-6.579,5.011,3.284;-5.131,5.028,5.395;-3.233,3.201,3.99;-2.379,2.308,3.363;-3.908,2.019,.483;-3.041,3.52,4.883;-1.595,2.013,3.823; g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/arsenicals/nitarsone_0/geom/Gau-1213056.inp" -scrdir="/das/ab-db/new_set/arsenicals/nitarsone_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 4 7 7 8 8 9 9 11 11 12 12 15 15 16 2 4 6 7 3 5 8 16 9 17 10 11 12 15 13 14 16 18 19 1.6524 1.6894 1.7042 1.8854 1.1001 1.1 1.3806 1.3764 1.4078 0.9636 1.1396 1.3697 1.5193 1.396 1.4805 1.4807 1.3856 0.9675 0.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 6 1 1 1 1 8 7 7 9 8 8 10 9 9 12 11 11 13 11 11 16 7 7 15 1 1 1 1 1 1 2 4 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 4 6 7 6 7 7 3 5 8 16 16 9 17 17 10 11 11 12 15 15 13 14 14 16 18 18 15 19 19 113.2742 109.5982 113.0814 104.4401 104.8931 111.1701 113.0932 113.2742 120.0971 118.9976 120.8856 117.384 121.3817 121.234 118.7281 122.4814 118.7904 120.623 118.7812 120.5958 119.6962 120.6549 119.6489 119.3963 120.0824 120.5205 120.9679 119.9033 119.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 7 2 6 7 2 2 4 4 6 6 1 1 16 16 1 1 8 8 7 7 17 17 8 8 10 10 9 9 15 15 9 9 12 12 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 2 2 2 4 4 4 7 7 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 3 3 3 5 5 5 8 16 8 16 8 16 9 17 9 17 15 19 15 19 10 11 10 11 12 15 12 15 13 14 13 14 16 18 16 18 7 19 7 19 -60.8281 55.3587 179.9999 179.9505 60.7539 -56.2702 145.4202 -36.1805 21.5178 -160.083 -90.7977 87.6015 175.5418 -4.2886 -2.8267 177.3428 -175.9533 4.3808 2.4329 -177.233 -179.5577 0.4444 0.2729 -179.7249 -177.6731 2.3256 2.3291 -177.6722 -0.0081 179.9879 179.9931 -0.0108 -2.7435 177.5769 177.2552 -2.4244 0.4325 -179.8991 -179.8894 -0.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 19 1.00e+00 60 F Berny optimization. local minimum Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00175 0.00231 0.00291 0.01696 0.01812 0.02134 0.02186 0.02208 0.02230 0.02310 0.02317 0.02451 0.06718 0.07053 0.07950 0.11626 0.12106 0.13439 0.15252 0.15995 0.16007 0.16121 0.16280 0.17160 0.19669 0.20158 0.21946 0.23190 0.24457 0.25106 0.26649 0.27941 0.29883 0.32800 0.32931 0.35472 0.39697 0.40634 0.41934 0.46033 0.46433 0.47662 0.48115 0.48910 0.49780 0.51088 0.54243 0.55548 0.57970 0.80140 -1.32089387e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.33006 3.33009 3.09875 3.60313 1.83513 1.83505 2.64451 2.64441 2.63016 2.04808 2.04452 2.63233 2.78197 2.63223 2.32655 2.32653 2.63026 2.04457 2.04799 1.83819 1.97421 1.76069 1.97492 1.75880 2.12212 1.89189 1.89263 2.08784 2.08888 2.10606 2.09300 2.10157 2.08856 2.11906 2.06664 2.09748 2.07097 2.14103 2.07118 2.05854 2.05847 2.16618 2.06650 2.09770 2.11897 2.09314 2.10140 2.08860 -1.82529 0.34016 2.63443 1.81010 -0.35489 -2.64822 2.53726 -0.63471 0.65080 -2.52117 -1.54720 1.56402 3.10888 -0.04381 -0.00203 3.12847 -3.10858 0.04374 0.00231 -3.12856 3.13772 0.00018 0.00715 -3.13039 3.14058 0.00142 0.00299 -3.13617 0.00180 -3.14018 3.14106 -0.00092 -0.00114 3.13648 -3.14031 -0.00268 -0.00073 3.13022 -3.13831 -0.00736 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 3.33006 3.33009 3.09875 3.60313 1.83513 1.83505 2.64451 2.64441 2.63016 2.04808 2.04452 2.63233 2.78197 2.63223 2.32655 2.32652 2.63026 2.04457 2.04799 1.83819 1.97421 1.76069 1.97493 1.75880 2.12212 1.89188 1.89263 2.08784 2.08888 2.10606 2.09300 2.10157 2.08856 2.11906 2.06664 2.09748 2.07097 2.14103 2.07118 2.05854 2.05847 2.16618 2.06650 2.09770 2.11897 2.09314 2.10140 2.08860 -1.82530 0.34015 2.63442 1.81011 -0.35489 -2.64822 2.53726 -0.63471 0.65080 -2.52118 -1.54720 1.56401 3.10888 -0.04381 -0.00203 3.12847 -3.10858 0.04374 0.00231 -3.12856 3.13772 0.00018 0.00714 -3.13039 3.14058 0.00142 0.00299 -3.13617 0.00178 -3.14020 3.14104 -0.00094 -0.00114 3.13648 -3.14031 -0.00268 -0.00073 3.13021 -3.13831 -0.00736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000027 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.061412e-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 1 1 1 1 2 4 7 7 8 8 9 9 11 11 12 12 15 15 16 2 4 6 7 3 5 8 16 9 17 10 11 12 15 13 14 16 18 19 1.7622 1.7622 1.6398 1.9067 0.9711 0.9711 1.3994 1.3994 1.3918 1.0838 1.0819 1.393 1.4722 1.3929 1.2312 1.2311 1.3919 1.0819 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 6 1 1 1 1 8 7 7 9 8 8 10 9 9 12 11 11 13 11 11 16 7 7 15 1 1 1 1 1 1 2 4 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 4 6 7 6 7 7 3 5 8 16 16 9 17 17 10 11 11 12 15 15 13 14 14 16 18 18 15 19 19 105.3206 113.1138 100.8802 113.1549 100.7716 121.5884 108.3972 108.4395 119.6247 119.6838 120.6683 119.9198 120.4114 119.6657 121.4132 118.4099 120.1765 118.658 122.6721 118.6698 117.9455 117.9417 124.1128 118.4018 120.1895 121.4083 119.928 120.4014 119.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 7 2 6 7 2 2 4 4 6 6 1 1 16 16 1 1 8 8 7 7 17 17 8 8 10 10 9 9 15 15 9 9 12 12 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 2 2 2 4 4 4 7 7 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 3 3 3 5 5 5 8 16 8 16 8 16 9 17 9 17 15 19 15 19 10 11 10 11 12 15 12 15 13 14 13 14 16 18 16 18 7 19 7 -104.5815 19.4896 150.9419 103.7114 -20.3338 -151.7318 145.3744 -36.3662 37.2881 -144.4526 -88.6478 89.6115 178.1258 -2.5102 -0.1161 179.248 -178.1085 2.5058 0.1323 -179.2533 179.7783 0.0104 0.4095 -179.3584 179.9422 0.0815 0.1714 -179.6894 0.1031 -179.9192 179.9696 -0.0527 -0.0656 179.7072 -179.9264 -0.1536 -0.042 179.3481 -179.8118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.506,.549,1.336;.079,.749,1.758;.742,-.01,1.317;-1.772,.655,-.329;-2.827,.521,-.61;-2.013,-1.025,1.748;-2.642,1.85,2.092;-3.738,2.306,1.387;-4.601,3.205,2.042;-5.517,3.59,1.484;-4.381,3.634,3.324;-5.368,4.564,4.009;-6.579,5.011,3.284;-5.131,5.028,5.395;-3.233,3.201,3.99;-2.379,2.308,3.363;-3.908,2.019,.483;-3.041,3.52,4.883;-1.595,2.013,3.823; 0.000000 1.652365 0.000000 2.316538 1.100060 0.000000 1.689443 2.791166 3.077619 0.000000 2.352178 3.755562 4.090605 1.099974 0.000000 1.704192 2.742925 2.967492 2.682240 2.934770 0.000000 1.885373 2.954251 3.938487 2.836576 3.016831 2.963039 0.000000 2.841034 4.139007 5.043724 3.087979 2.829162 3.768489 1.380644 0.000000 4.139058 5.292919 6.277699 4.486355 4.169417 4.967603 2.382479 1.407833 0.000000 5.035644 6.281845 7.222394 5.091780 4.586905 5.800512 3.415097 2.196112 1.139581 0.000000 4.662080 5.537796 6.599387 5.387553 5.251861 5.458707 2.779317 2.434954 1.369659 2.162876 0.000000 6.179013 7.020757 8.093234 6.857823 6.643620 6.899643 4.297879 3.824964 2.510828 2.710443 1.519307 0.000000 7.031321 8.051229 9.092666 7.425345 7.028573 7.722755 5.187750 4.357398 2.952403 2.527268 2.594019 1.480525 0.000000 7.048230 7.660399 8.746637 7.947967 7.853756 7.724075 5.215804 5.041210 3.853159 4.184825 2.606679 1.480696 2.559944 0.000000 4.130296 4.686520 5.766808 5.222107 5.339217 4.937007 2.403515 2.798510 2.380366 3.412919 1.396048 2.533053 3.869141 2.985692 0.000000 2.822222 3.323894 4.393163 4.090443 4.379361 3.721703 1.376363 2.398220 2.736226 3.875720 2.401625 3.800128 4.995243 4.370461 1.385602 0.000000 2.942467 4.374322 5.141488 2.661266 2.146442 3.802261 2.054312 0.963579 2.077818 2.461488 3.302005 4.587080 4.892025 5.888765 3.761888 3.273494 0.000000 4.874862 5.213297 6.283975 6.081409 6.262016 5.616230 3.276856 3.765849 3.256395 4.205791 2.058902 2.696060 4.159005 2.627605 0.967509 2.053677 4.729132 0.000000 2.887280 2.943501 3.979213 4.372024 4.836877 3.702674 2.029566 3.257667 3.691729 4.831142 3.261662 4.558259 5.841128 4.905579 2.030339 0.955657 4.062709 2.342128 0.000000 1.8937062 0.2651559 0.2460943 -19.21951 -19.21868 -19.21410 -19.19255 -19.09075 -14.57412 -10.29125 -10.24864 -10.24546 -10.23067 -10.23009 -10.22165 -7.00100 -5.15453 -5.15328 -5.14964 -1.74953 -1.74743 -1.74362 -1.74220 -1.74167 -1.07389 -1.06294 -1.01586 -0.95548 -0.91681 -0.88603 -0.83544 -0.80097 -0.74608 -0.67329 -0.65312 -0.61720 -0.56609 -0.53929 -0.51912 -0.51312 -0.50196 -0.47452 -0.46657 -0.46352 -0.45053 -0.43304 -0.40915 -0.39727 -0.39189 -0.39040 -0.35786 -0.32040 -0.31793 -0.30838 -0.30769 -0.30151 -0.29369 -0.25322 -0.25083 -0.16414 -0.05040 -0.04261 -0.02202 -0.01650 0.01650 0.07091 0.07774 0.09087 0.10069 0.11495 0.13844 0.14089 0.15209 0.17076 0.20384 0.21424 0.24323 0.27060 0.29095 0.30319 0.31989 0.35804 0.37304 0.41203 0.43947 0.47964 0.49205 0.49277 0.50497 0.53521 0.55711 0.56045 0.56598 0.57190 0.59105 0.59942 0.60535 0.65157 0.66254 0.67684 0.68943 0.69284 0.72298 0.73291 0.76125 0.77065 0.78552 0.78815 0.80059 0.82306 0.82865 0.85707 0.88654 0.90486 0.90592 0.90939 0.92017 0.93046 0.93412 0.96522 0.96886 0.97423 0.98216 0.99878 1.04226 1.05542 1.05943 1.09554 1.10235 1.12175 1.13783 1.15595 1.16227 1.17763 1.21075 1.22939 1.25145 1.25625 1.28190 1.28768 1.32955 1.35467 1.35879 1.36548 1.39802 1.41996 1.45142 1.46909 1.49220 1.51058 1.52819 1.56297 1.60011 1.62325 1.65397 1.67630 1.73121 1.73187 1.74469 1.75013 1.76230 1.79041 1.79374 1.81174 1.82449 1.82950 1.85641 1.87148 1.88337 1.90551 1.92957 1.95227 1.96483 1.98444 1.99373 2.00563 2.02641 2.03251 2.04730 2.06342 2.08618 2.10177 2.17951 2.20836 2.22086 2.23895 2.24863 2.26534 2.28549 2.31764 2.33747 2.36495 2.39918 2.41596 2.44259 2.45346 2.46223 2.47208 2.47946 2.50805 2.51957 2.53414 2.54080 2.54700 2.58090 2.63170 2.66544 2.70299 2.74424 2.77980 2.79119 2.84411 2.89508 2.93432 3.01764 3.14735 3.18167 3.20271 3.23333 3.34802 3.40451 3.48490 3.60365 3.65150 3.76616 3.83024 3.84870 3.88478 3.95512 4.01769 4.09100 4.10372 4.16887 4.36001 4.39598 4.76429 7.16428 63.26988 4.5202 0.0984 -4.4712 6.3587 -112.4608 -115.1456 -104.3374 20.5884 35.6180 -16.3938 -1.8129 -4.4977 6.3106 20.5884 35.6180 -16.3938 1012.3101 -724.8642 -701.3487 466.9366 -393.4057 -422.6008 412.2825 -293.8382 -355.2623 159.3401 -8191.0710 -5157.4796 -4511.2054 3962.1146 3646.4891 3598.3060 -2692.7772 3003.3336 -2445.2694 -3165.5149 -2740.2667 -2125.6161 -1755.4131 1772.1732 1645.1611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.5372,.5318,1.3329;.0702,.7783,1.7633;.719,.0529,1.345;-1.7617,.6397,-.3635;-2.7687,.4989,-.6531;-2.0282,-1.0224,1.7575;-2.6654,1.8474,2.0974;-3.7687,2.3112,1.3927;-4.6259,3.2125,2.0389;-5.5287,3.5973,1.4948;-4.3844,3.6374,3.326;-5.3413,4.5561,3.9977;-6.4907,4.9853,3.3105;-5.0981,4.9915,5.3122;-3.2405,3.2073,4.0041;-2.3916,2.3082,3.3775;-3.9552,2.0138,.4504;-3.0414,3.5441,4.9342;-1.5714,1.9968,3.8606; 0.000000 1.682246 0.000000 2.306470 1.059292 0.000000 1.714577 2.810459 3.068704 0.000000 2.337079 3.738559 4.044122 1.057188 0.000000 1.684327 2.765187 2.978843 2.707790 2.945136 0.000000 1.894240 2.956052 3.903881 2.886377 3.065072 2.959341 0.000000 2.854754 4.150281 5.024103 3.147399 2.910320 3.778335 1.388924 0.000000 4.150203 5.296636 6.247518 4.538034 4.249651 4.976084 2.389606 1.401606 0.000000 5.035455 6.274335 7.184632 5.137233 4.672454 5.802110 3.409380 2.182213 1.122160 0.000000 4.660812 5.519010 6.543445 5.429211 5.319184 5.452093 2.769138 2.423903 1.376762 2.159680 0.000000 6.145506 6.967700 8.002663 6.868140 6.686506 6.864047 4.255410 3.781339 2.480745 2.686735 1.486948 0.000000 6.948517 7.945979 8.953846 7.399047 7.049252 7.643216 5.094214 4.270602 2.870138 2.479642 2.500777 1.406235 0.000000 6.957331 7.553663 8.600450 7.892013 7.822775 7.630753 5.112607 4.930962 3.755402 4.086792 2.507687 1.406010 2.438501 0.000000 4.146718 4.677866 5.718314 5.277848 5.408182 4.940462 2.411586 2.811005 2.404459 3.418261 1.397569 2.496508 3.769086 2.888799 0.000000 2.840081 3.317650 4.346633 4.144377 4.434191 3.721500 1.387807 2.415827 2.757122 3.879179 2.395939 3.760130 4.896352 4.274190 1.386283 0.000000 2.970199 4.410756 5.147196 2.713328 2.218272 3.826317 2.098574 1.005536 2.099935 2.464576 3.330004 4.579025 4.841339 5.814672 3.816318 3.331633 0.000000 4.930093 5.233170 6.261884 6.175629 6.369129 5.654325 3.326772 3.819858 3.317126 4.244849 2.097287 2.681577 4.075678 2.543243 1.008990 2.091145 4.825055 0.000000 2.921788 2.928893 3.918317 4.440839 4.904200 3.707807 2.080386 3.319300 3.758473 4.880441 3.299975 4.558592 5.782128 4.849022 2.066838 1.001490 4.160822 2.389020 0.000000 1.9019837 0.2685954 0.2494254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.5997,.4963,1.3269;.0491,.8405,1.7714;.6664,.1809,1.3974;-1.7397,.6088,-.4288;-2.6513,.4579,-.7291;-2.0609,-1.0172,1.7758;-2.7112,1.8417,2.1081;-3.8287,2.3219,1.4039;-4.6738,3.2276,2.0326;-5.5498,3.612,1.5158;-4.3891,3.6432,3.3292;-5.2867,4.5386,3.9736;-6.3127,4.9312,3.3614;-5.0373,4.9178,5.1454;-3.254,3.2193,4.0318;-2.4156,2.3075,3.4064;-4.0504,2.0046,.3855;-3.0409,3.5928,5.0355;-1.5237,1.9627,3.9361; 0.000000 1.742009 0.000000 2.289102 0.977756 0.000000 1.764846 2.845043 3.050864 0.000000 2.309601 3.700127 3.950496 0.971617 0.000000 1.644598 2.811181 3.002836 2.758132 2.966260 0.000000 1.911972 2.955425 3.830307 2.983200 3.157202 2.950625 0.000000 2.882180 4.167312 4.978938 3.264542 3.067606 3.796387 1.405466 0.000000 4.172292 5.298289 6.180910 4.639535 4.403226 4.991129 2.403843 1.389167 0.000000 5.034580 6.252561 7.101311 5.226671 4.836282 5.802568 3.397509 2.153931 1.087317 0.000000 4.657568 5.475336 6.424761 5.509010 5.443839 5.436222 2.748105 2.401373 1.391003 2.153224 0.000000 6.077781 6.855381 7.814470 6.885188 6.761126 6.789906 4.169785 3.693667 2.421170 2.639793 1.422230 0.000000 6.783807 7.728801 8.667808 7.345820 7.081538 7.481649 4.907874 4.100093 2.711839 2.393374 2.315218 1.257655 0.000000 6.778529 7.340296 8.307730 7.779068 7.752021 7.445656 4.909095 4.711560 3.560744 3.891241 2.311641 1.256638 2.193101 0.000000 4.179470 4.656000 5.616171 5.385574 5.536622 4.945775 2.427569 2.835704 2.452046 3.428532 1.400631 2.423981 3.568698 2.702842 0.000000 2.875842 3.301463 4.249340 4.248652 4.536380 3.719940 1.410664 2.450940 2.798862 3.885843 2.384331 3.680092 4.698274 4.087995 1.387629 0.000000 3.027700 4.481239 5.157366 2.819708 2.364762 3.875819 2.187996 1.089449 2.144080 2.471784 3.385948 4.563330 4.747496 5.667230 3.924876 3.448199 0.000000 5.041717 5.270386 6.214514 6.360454 6.573377 5.730400 3.427050 3.927354 3.437607 4.322392 2.175270 2.658159 3.911381 2.398662 1.091951 2.167229 5.016308 0.000000 2.994025 2.901488 3.796832 4.575154 5.029905 3.719546 2.183222 3.442999 3.891899 4.978783 3.376902 4.560413 5.663716 4.747760 2.140673 1.093155 4.358073 2.483513 0.000000 1.9142217 0.2755918 0.2562518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6415,.4418,1.3324;-.0202,.9373,1.7479;.6239,.3131,1.3808;-1.6827,.6234,-.4217;-2.5679,.4176,-.7581;-2.0224,-1.0891,1.7969;-2.7283,1.8071,2.1098;-3.8405,2.303,1.4222;-4.6819,3.2245,2.04;-5.5486,3.6198,1.5283;-4.3885,3.6477,3.3353;-5.282,4.6026,3.9881;-6.2592,4.9927,3.3731;-5.015,4.9617,5.1222;-3.2626,3.1869,4.0246;-2.4319,2.2629,3.4011;-4.0633,1.9846,.4074;-3.0486,3.5535,5.0244;-1.5489,1.8971,3.9241; 0.000000 1.745549 0.000000 2.269633 0.969231 0.000000 1.763999 2.751324 2.943770 0.000000 2.286715 3.611235 3.843611 0.969050 0.000000 1.644491 2.849126 3.023592 2.823153 3.015905 0.000000 1.910367 2.867255 3.741785 2.983811 3.190875 2.997392 0.000000 2.882322 4.070156 4.888050 3.298073 3.150902 3.866834 1.398532 0.000000 4.181870 5.200753 6.087921 4.671294 4.491934 5.073417 2.414645 1.392401 0.000000 5.040169 6.148743 7.004023 5.265575 4.936275 5.888984 3.402672 2.159330 1.081312 0.000000 4.672884 5.380384 6.329704 5.530242 5.523143 5.513926 2.765182 2.401831 1.393931 2.147499 0.000000 6.133367 6.792579 7.751018 6.945199 6.885342 6.915378 4.226614 3.734994 2.460593 2.662273 1.461568 0.000000 6.796897 7.616567 8.558360 7.378049 7.185017 7.577813 4.920473 4.109795 2.718723 2.406855 2.304261 1.218757 0.000000 6.795079 7.247754 8.210135 7.788518 7.824108 7.525077 4.924984 4.705195 3.553757 3.873219 2.304810 1.219202 2.146738 0.000000 4.172737 4.556037 5.509488 5.370091 5.570161 4.978505 2.419891 2.808571 2.440175 3.412408 1.398269 2.466425 3.558734 2.724982 0.000000 2.867107 3.210326 4.149866 4.226431 4.552178 3.738577 1.401001 2.429360 2.799932 3.880988 2.398036 3.733890 4.701138 4.113242 1.390259 0.000000 3.016840 4.386451 5.070728 2.864975 2.459830 3.942617 2.170743 1.086595 2.141283 2.477097 3.382918 4.600020 4.760784 5.656689 3.894959 3.420640 0.000000 5.029236 5.172126 6.104423 6.333338 6.595635 5.746629 3.412779 3.894445 3.417929 4.298434 2.158034 2.676234 3.886591 2.420601 1.086122 2.163617 4.980668 0.000000 2.973742 2.827316 3.701178 4.530575 5.015001 3.696812 2.165762 3.417002 3.889406 4.970410 3.387479 4.610846 5.663318 4.779291 2.147254 1.089529 4.324001 2.490701 0.000000 1.9335253 0.2735413 0.2560268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6712,.4056,1.3358;-.0821,1.0325,1.7263;.6,.4431,1.3732;-1.6503,.6495,-.4126;-2.4937,.3694,-.7967;-1.9628,-1.1381,1.7995;-2.7557,1.7717,2.1177;-3.8652,2.2784,1.4371;-4.6959,3.2153,2.0463;-5.5579,3.621,1.537;-4.3864,3.6361,3.3379;-5.2614,4.6325,3.9931;-6.2083,5.0765,3.3336;-4.9331,5.0189,5.1206;-3.2782,3.1527,4.0302;-2.4593,2.2144,3.4105;-4.0926,1.9612,.4266;-3.0668,3.5123,5.0279;-1.5891,1.8352,3.9348; 0.000000 1.752387 0.000000 2.271786 0.968136 0.000000 1.765480 2.679740 2.880220 0.000000 2.285845 3.552563 3.779472 0.968081 0.000000 1.638011 2.872992 3.041314 2.861301 3.048745 0.000000 1.911458 2.801370 3.685071 2.980512 3.244720 3.032627 0.000000 2.886400 3.993460 4.828053 3.313687 3.242688 3.927220 1.396739 0.000000 4.189080 5.114158 6.015385 4.680318 4.585994 5.146186 2.419444 1.392485 0.000000 5.048364 6.059768 6.931487 5.282052 5.040659 5.970188 3.407293 2.162841 1.080270 0.000000 4.670868 5.282331 6.238520 5.520172 5.598941 5.570775 2.761206 2.393315 1.393252 2.148482 0.000000 6.149650 6.702552 7.666244 6.950890 6.983992 6.999514 4.240342 3.744908 2.473518 2.672713 1.479138 0.000000 6.811407 7.514592 8.465557 7.376232 7.281148 7.681187 4.931712 4.113008 2.721931 2.401988 2.322620 1.236414 0.000000 6.800586 7.137621 8.099172 7.777208 7.910900 7.600105 4.929853 4.713668 3.572164 3.896956 2.321421 1.236220 2.196029 0.000000 4.170062 4.474247 5.426085 5.353049 5.626815 5.011756 2.416247 2.798760 2.439199 3.410614 1.393166 2.474726 3.573793 2.722193 0.000000 2.863151 3.144045 4.080168 4.209493 4.594058 3.752525 1.398304 2.423747 2.804449 3.884496 2.395775 3.746751 4.717261 4.112074 1.391039 0.000000 3.018261 4.316954 5.022075 2.896502 2.566473 4.003379 2.164024 1.083281 2.135446 2.476884 3.371534 4.606714 4.757356 5.664737 3.881875 3.411043 0.000000 5.023093 5.094995 6.018519 6.308839 6.643164 5.767849 3.405304 3.879862 3.410545 4.289896 2.147643 2.672398 3.896947 2.400303 1.081347 2.160911 4.962844 0.000000 2.967411 2.791634 3.645834 4.506643 5.035217 3.679632 2.160276 3.408079 3.888833 4.968837 3.379914 4.616696 5.674912 4.767007 2.144268 1.084417 4.311682 2.488204 0.000000 1.9248628 0.2731011 0.2562734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7339,.3368,1.3569;-.1957,1.1318,1.6969;.5319,.5793,1.3758;-1.6295,.6572,-.378;-2.3967,.2768,-.8332;-1.9234,-1.2105,1.8374;-2.7867,1.7383,2.1241;-3.8782,2.2773,1.4457;-4.6692,3.2666,2.0259;-5.5143,3.6992,1.513;-4.3246,3.6994,3.3042;-5.1458,4.7902,3.9445;-6.2425,4.9692,3.3979;-4.979,4.8802,5.1682;-3.2543,3.1688,4.0074;-2.4777,2.1789,3.4098;-4.1196,1.9476,.4473;-3.0357,3.5316,4.9945;-1.635,1.7692,3.9407; 0.000000 1.764583 0.000000 2.278807 0.968294 0.000000 1.767371 2.566358 2.784496 0.000000 2.288993 3.460749 3.680729 0.969817 0.000000 1.631250 2.914000 3.073328 2.912550 3.093229 0.000000 1.913402 2.695118 3.593865 2.961144 3.321689 3.085935 0.000000 2.893332 3.864754 4.726163 3.317668 3.374864 4.017387 1.393657 0.000000 4.200913 4.967758 5.890301 4.672004 4.719915 5.255478 2.426839 1.393282 0.000000 5.061802 5.908779 6.805068 5.284073 5.190074 6.091413 3.414499 2.168719 1.079049 0.000000 4.670161 5.120918 6.085911 5.484201 5.705108 5.659012 2.757457 2.382379 1.392864 2.150293 0.000000 6.178124 6.552816 7.520986 6.937551 7.124195 7.129669 4.265358 3.763742 2.495880 2.690400 1.508062 0.000000 6.778785 7.360918 8.321748 7.357300 7.396631 7.699247 4.899372 4.080126 2.693730 2.386587 2.302079 1.238388 0.000000 6.760094 6.998636 7.952945 7.733861 7.992213 7.584715 4.893277 4.673762 3.545902 3.878320 2.301539 1.238225 2.176722 0.000000 4.166128 4.340843 5.288235 5.308411 5.703483 5.065436 2.410719 2.783227 2.436761 3.407461 1.386174 2.492094 3.541485 2.692778 0.000000 2.856720 3.039441 3.969040 4.169198 4.650502 3.777311 1.393732 2.414293 2.810880 3.889736 2.394557 3.771375 4.686075 4.079883 1.392861 0.000000 3.018886 4.198098 4.936617 2.923459 2.720183 4.090170 2.152269 1.078736 2.129294 2.479748 3.357451 4.622102 4.726799 5.623637 3.861868 3.394929 0.000000 5.013288 4.969798 5.876907 6.253209 6.705458 5.804495 3.393632 3.857083 3.398677 4.276928 2.132230 2.671861 3.859944 2.371796 1.074140 2.156922 4.935632 0.000000 2.955920 2.740917 3.562270 4.459550 5.059372 3.658716 2.151083 3.393407 3.887829 4.966646 3.371121 4.631601 5.635891 4.729411 2.141345 1.076969 4.290541 2.485623 0.000000 1.9282222 0.2743159 0.2588792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6736,.3985,1.338;-.0918,1.072,1.7099;.6106,.4922,1.3681;-1.6736,.6595,-.4094;-2.4872,.3114,-.813;-1.9186,-1.156,1.7936;-2.7707,1.7543,2.1258;-3.8718,2.2735,1.4389;-4.6885,3.2268,2.0413;-5.5449,3.6429,1.527;-4.3739,3.6443,3.3321;-5.2349,4.6603,3.9807;-6.197,5.0932,3.3521;-4.9523,5.0211,5.1203;-3.2807,3.1462,4.0351;-2.4754,2.1908,3.4224;-4.0995,1.9539,.4294;-3.0703,3.5023,5.0335;-1.6156,1.8007,3.9532; 0.000000 1.758969 0.000000 2.286287 0.972820 0.000000 1.766764 2.676466 2.899156 0.000000 2.301314 3.561052 3.792917 0.972635 0.000000 1.638311 2.882431 3.048683 2.865221 3.044811 0.000000 1.913837 2.795544 3.687863 2.971454 3.286121 3.050662 0.000000 2.891059 3.975598 4.823911 3.294465 3.292089 3.962617 1.397760 0.000000 4.193275 5.087412 6.000911 4.656847 4.635905 5.190603 2.419282 1.392304 0.000000 5.054637 6.031496 6.916817 5.257131 5.091537 6.020864 3.409009 2.163853 1.082209 0.000000 4.669435 5.252052 6.215922 5.495389 5.643501 5.606992 2.756311 2.390672 1.392642 2.151677 0.000000 6.150671 6.669639 7.639956 6.925505 7.031504 7.043520 4.237666 3.743748 2.472835 2.674283 1.481355 0.000000 6.823419 7.492683 8.452758 7.366695 7.346845 7.732181 4.938778 4.125252 2.734517 2.420678 2.328870 1.228045 0.000000 6.813575 7.130960 8.095410 7.768598 7.966261 7.643728 4.939447 4.719038 3.573429 3.893886 2.329763 1.228311 2.163558 0.000000 4.172203 4.458420 5.412784 5.340392 5.671780 5.038705 2.417183 2.801993 2.442030 3.415252 1.391892 2.472789 3.572449 2.736287 0.000000 2.863667 3.141053 4.077875 4.203676 4.633670 3.763580 1.399655 2.427153 2.806806 3.888808 2.392649 3.744981 4.720058 4.126498 1.391571 0.000000 3.021611 4.298713 5.020254 2.874747 2.615483 4.035986 2.164089 1.083108 2.136657 2.479235 3.370225 4.607121 4.774627 5.669169 3.884983 3.413517 0.000000 5.024099 5.081730 6.003703 6.297426 6.686027 5.789899 3.405879 3.882479 3.412897 4.294109 2.148119 2.671213 3.890354 2.420005 1.080719 2.160861 4.965370 0.000000 2.968006 2.808097 3.653865 4.509750 5.068901 3.673950 2.162353 3.411073 3.889876 4.971836 3.375257 4.612746 5.673698 4.781872 2.142280 1.083114 4.313960 2.485631 0.000000 1.9292697 0.2724687 0.2558900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6746,.3997,1.3405;-.103,1.121,1.6796;.6093,.5462,1.3536;-1.7169,.6631,-.4056;-2.4842,.2269,-.8108;-1.8665,-1.1609,1.7983;-2.783,1.7452,2.1342;-3.8712,2.2806,1.4377;-4.6799,3.2423,2.0373;-5.5274,3.6716,1.5184;-4.3683,3.6476,3.3315;-5.2166,4.6708,3.9726;-6.1745,5.1063,3.3336;-4.9402,5.01,5.1232;-3.2915,3.1343,4.0469;-2.4939,2.1699,3.4373;-4.0926,1.9661,.4253;-3.0884,3.4821,5.0498;-1.6466,1.765,3.9757; 0.000000 1.762179 0.000000 2.288638 0.971582 0.000000 1.766407 2.676311 2.918832 0.000000 2.305091 3.559718 3.788925 0.971133 0.000000 1.637675 2.886405 3.040020 2.864694 3.019075 0.000000 1.915433 2.789086 3.681681 2.959502 3.326843 3.065696 0.000000 2.893480 3.950038 4.805207 3.264265 3.346252 3.999136 1.398568 0.000000 4.194946 5.057304 5.975955 4.626010 4.693153 5.230751 2.418449 1.392253 0.000000 5.057781 5.996372 6.888733 5.222402 5.152926 6.069118 3.409130 2.164366 1.082540 0.000000 4.665725 5.225515 6.189320 5.468474 5.693012 5.633109 2.750608 2.387981 1.391558 2.152144 0.000000 6.141272 6.633830 7.603414 6.890466 7.077788 7.068204 4.226193 3.734784 2.464534 2.667993 1.475588 0.000000 6.809780 7.448608 8.410382 7.320824 7.389392 7.758482 4.923157 4.109018 2.718203 2.402503 2.321647 1.231104 0.000000 6.799092 7.098012 8.058071 7.736537 8.007682 7.653983 4.924062 4.709082 3.565874 3.889870 2.322347 1.231014 2.176126 0.000000 4.173368 4.452470 5.400798 5.330284 5.718613 5.053338 2.417970 2.805887 2.444993 3.417857 1.390970 2.464175 3.565002 2.719347 0.000000 2.863769 3.147418 4.075287 4.200306 4.671385 3.764861 1.400701 2.430603 2.808729 3.891033 2.389240 3.735530 4.709604 4.110135 1.392121 0.000000 3.022871 4.266681 4.998541 2.834115 2.672011 4.076601 2.164336 1.083031 2.138307 2.482445 3.368982 4.600252 4.759588 5.661694 3.888833 3.416125 0.000000 5.025821 5.083894 5.996206 6.292082 6.731176 5.798575 3.407466 3.886400 3.415557 4.296089 2.149019 2.665097 3.886877 2.401921 1.080770 2.162320 4.969268 0.000000 2.967990 2.840698 3.667413 4.518337 5.096862 3.653856 2.164000 3.414141 3.891144 4.973408 3.371510 4.603095 5.663804 4.763918 2.141469 1.082447 4.316138 2.486158 0.000000 1.9248360 0.2734627 0.2566621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6747,.4033,1.3453;-.1284,1.2204,1.5942;.6021,.6496,1.3032;-1.8253,.6521,-.3954;-2.4637,.0359,-.7891;-1.7553,-1.1606,1.8193;-2.7979,1.7325,2.148;-3.8557,2.3024,1.4319;-4.6546,3.275,2.0279;-5.4798,3.7314,1.4968;-4.362,3.6532,3.3341;-5.1948,4.688,3.9667;-6.1316,5.1509,3.3136;-4.9409,4.9985,5.1316;-3.3181,3.1037,4.0708;-2.5302,2.1273,3.4655;-4.0551,2.0035,.4106;-3.1334,3.4296,5.0842;-1.7104,1.691,4.0197; 0.000000 1.766430 0.000000 2.290391 0.971616 0.000000 1.764820 2.675943 2.962629 0.000000 2.305073 3.540722 3.762129 0.970721 0.000000 1.636175 2.892475 3.016719 2.862786 2.955899 0.000000 1.916430 2.774000 3.666893 2.929543 3.408311 3.092743 0.000000 2.893260 3.884530 4.756032 3.191481 3.465206 4.068672 1.398714 0.000000 4.194328 4.989551 5.920309 4.556021 4.819443 5.303182 2.416801 1.392590 0.000000 5.057465 5.912006 6.820831 5.139872 5.289457 6.156875 3.407647 2.164221 1.082291 0.000000 4.662499 5.183549 6.147199 5.417697 5.804250 5.679962 2.746340 2.387322 1.391010 2.152094 0.000000 6.133648 6.581892 7.550245 6.831612 7.191573 7.116702 4.217563 3.729533 2.459173 2.664047 1.471238 0.000000 6.802755 7.378537 8.345334 7.248493 7.513211 7.824262 4.914994 4.102934 2.711734 2.395995 2.318358 1.232208 0.000000 6.791190 7.067361 8.018351 7.690701 8.112874 7.684658 4.915416 4.704698 3.561672 3.886908 2.318603 1.231973 2.178485 0.000000 4.173891 4.455854 5.389794 5.309077 5.810349 5.069102 2.418282 2.809752 2.447246 3.419438 1.390802 2.458193 3.560851 2.710920 0.000000 2.863480 3.176945 4.082933 4.192877 4.741354 3.757784 1.401253 2.433736 2.810148 3.892183 2.387675 3.729370 4.704740 4.102563 1.393005 0.000000 3.016728 4.175279 4.931423 2.729139 2.800534 4.157488 2.161586 1.082725 2.142862 2.489022 3.370895 4.599115 4.758736 5.660652 3.892418 3.416626 0.000000 5.026475 5.107874 5.998119 6.281081 6.816254 5.798990 3.407943 3.889907 3.417473 4.297282 2.149961 2.661170 3.884192 2.393967 1.080423 2.163279 4.972545 0.000000 2.968448 2.933769 3.716329 4.537123 5.141136 3.602139 2.165095 3.416489 3.891570 4.973567 3.369124 4.596249 5.658228 4.755215 2.140791 1.081434 4.315169 2.486082 0.000000 1.9256856 0.2743283 0.2573103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6659,.4239,1.3421;-.1311,1.2831,1.5028;.602,.6997,1.2478;-1.9484,.6227,-.3874;-2.4492,-.1284,-.7414;-1.6717,-1.1343,1.8439;-2.7955,1.7383,2.1559;-3.8271,2.3334,1.4232;-4.626,3.3062,2.0191;-5.4312,3.7843,1.4763;-4.3623,3.658,3.3393;-5.1932,4.6909,3.9678;-6.1089,5.1796,3.2995;-4.9621,4.9791,5.1456;-3.3444,3.0779,4.0921;-2.5563,2.1018,3.488;-4.001,2.0486,.3927;-3.1797,3.3824,5.1164;-1.758,1.6408,4.0553; 0.000000 1.766233 0.000000 2.286582 0.971074 0.000000 1.763596 2.703937 3.030549 0.000000 2.293370 3.521711 3.735349 0.969707 0.000000 1.636995 2.886770 2.981372 2.853418 2.881001 0.000000 1.914637 2.780731 3.666947 2.903518 3.463926 3.100255 0.000000 2.885077 3.843152 4.724125 3.120018 3.555929 4.104564 1.398332 0.000000 4.186645 4.956103 5.892449 4.490197 4.914773 5.336291 2.414090 1.392680 0.000000 5.048547 5.860670 6.779916 5.059578 5.396264 6.201702 3.405169 2.163562 1.082402 0.000000 4.660335 5.188009 6.145782 5.378494 5.886314 5.695695 2.746020 2.390049 1.391494 2.151580 0.000000 6.127266 6.581290 7.544058 6.785755 7.275391 7.130517 4.213068 3.728095 2.456922 2.661930 1.467072 0.000000 6.796219 7.358307 8.325642 7.188090 7.609007 7.853174 4.912176 4.102176 2.710755 2.393764 2.316821 1.234493 0.000000 6.788326 7.090007 8.029059 7.659915 8.188866 7.687714 4.912771 4.705717 3.561795 3.887278 2.316826 1.234368 2.182513 0.000000 4.174222 4.500147 5.414899 5.295567 5.868973 5.059154 2.417629 2.812521 2.447805 3.419914 1.392523 2.456618 3.561954 2.709430 0.000000 2.865855 3.239234 4.118204 4.192339 4.782572 3.736000 1.401339 2.435531 2.809200 3.891336 2.388570 3.726489 4.704179 4.100514 1.392461 0.000000 2.998968 4.098095 4.872263 2.618209 2.904035 4.202667 2.158410 1.083245 2.148826 2.496487 3.376901 4.602665 4.764049 5.665839 3.895714 3.416288 0.000000 5.028908 5.172902 6.038611 6.278845 6.868288 5.777837 3.408135 3.893502 3.419212 4.298985 2.152355 2.661933 3.887376 2.393199 1.081238 2.163401 4.976712 0.000000 2.975078 3.047956 3.786538 4.561833 5.159119 3.549489 2.166461 3.418894 3.891635 4.973735 3.371022 4.594683 5.659028 4.753835 2.140895 1.082439 4.314217 2.485985 0.000000 1.9252070 0.2749828 0.2575588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6565,.4536,1.3334;-.1352,1.3452,1.3519;.5986,.7369,1.163;-2.1287,.5464,-.3628;-2.3877,-.3396,-.6645;-1.573,-1.0815,1.8977;-2.7799,1.7612,2.1585;-3.7784,2.3914,1.4097;-4.5854,3.3557,2.0086;-5.3662,3.8607,1.4544;-4.3676,3.6637,3.3486;-5.2102,4.6835,3.9811;-6.0855,5.2143,3.2959;-5.0027,4.948,5.166;-3.3821,3.0437,4.1154;-2.5842,2.0795,3.5082;-3.919,2.1289,.3679;-3.251,3.3121,5.1554;-1.8155,1.5842,4.0907; 0.000000 1.763417 0.000000 2.279182 0.971642 0.000000 1.763155 2.748125 3.130838 0.000000 2.270533 3.460901 3.662785 0.971138 0.000000 1.637647 2.872943 2.926093 2.840574 2.789084 0.000000 1.911159 2.796121 3.668032 2.873386 3.540606 3.099263 0.000000 2.874593 3.790886 4.685718 3.044165 3.700582 4.142825 1.398135 0.000000 4.178055 4.927220 5.869097 4.421584 5.062592 5.364250 2.413399 1.392745 0.000000 5.038331 5.805350 6.739564 4.976728 5.568054 6.245802 3.404771 2.163784 1.082530 0.000000 4.660000 5.222602 6.164890 5.338929 6.004226 5.694878 2.748936 2.392754 1.392084 2.150345 0.000000 6.126241 6.619110 7.566971 6.743898 7.401288 7.127742 4.215220 3.730422 2.458534 2.661905 1.466295 0.000000 6.792049 7.359066 8.323083 7.129628 7.759143 7.871152 4.913740 4.104830 2.713343 2.396037 2.314823 1.231858 0.000000 6.788644 7.156867 8.070458 7.628991 8.294067 7.668101 4.913465 4.705895 3.560782 3.884670 2.314293 1.231668 2.177294 0.000000 4.174415 4.589593 5.466623 5.278399 5.939915 5.020786 2.416014 2.811323 2.446195 3.418350 1.394132 2.459421 3.562508 2.712299 0.000000 2.869449 3.344640 4.175266 4.188334 4.827158 3.688884 1.400497 2.434566 2.807507 3.889760 2.390742 3.728291 4.704386 4.101951 1.391064 0.000000 2.976200 3.987474 4.793583 2.498651 3.082846 4.260350 2.153791 1.083504 2.154275 2.504792 3.382507 4.609612 4.773573 5.669564 3.894737 3.412556 0.000000 5.031968 5.295597 6.114742 6.273628 6.924631 5.721167 3.407160 3.893078 3.418284 4.297933 2.152873 2.664182 3.887195 2.396827 1.082009 2.162673 4.976554 0.000000 2.984249 3.222011 3.888065 4.583449 5.161323 3.460272 2.166743 3.419372 3.891694 4.973906 3.374637 4.597980 5.660591 4.757105 2.141269 1.084199 4.310481 2.485960 0.000000 1.9286019 0.2752706 0.2575426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6532,.4654,1.3252;-.1175,1.3273,1.3264;.6035,.6993,1.16;-2.1448,.5175,-.3678;-2.3635,-.385,-.6475;-1.5801,-1.0589,1.9227;-2.7695,1.7809,2.1462;-3.7695,2.4158,1.402;-4.5824,3.3706,2.0079;-5.3631,3.8772,1.4564;-4.3724,3.6672,3.3521;-5.2277,4.6751,3.9952;-6.1045,5.2099,3.314;-5.0266,4.9308,5.1842;-3.3838,3.0439,4.1128;-2.5787,2.0908,3.498;-3.9133,2.1633,.3583;-3.2556,3.3032,5.1557;-1.8073,1.5939,4.0771; 0.000000 1.761070 0.000000 2.274820 0.970536 0.000000 1.763683 2.763349 3.149639 0.000000 2.262588 3.445754 3.639527 0.969835 0.000000 1.638805 2.861592 2.905377 2.837280 2.770186 0.000000 1.910682 2.812633 3.676910 2.882089 3.558159 3.086884 0.000000 2.878985 3.811472 4.704009 3.061911 3.744533 4.139768 1.398844 0.000000 4.181703 4.957271 5.894756 4.441434 5.106798 5.351766 2.415122 1.392731 0.000000 5.041967 5.833987 6.766650 4.997333 5.620554 6.236485 3.405459 2.162987 1.081840 0.000000 4.664132 5.261415 6.194620 5.359167 6.037625 5.672393 2.753498 2.394265 1.392420 2.149239 0.000000 6.134135 6.666626 7.605790 6.769490 7.440630 7.104814 4.223507 3.735742 2.463222 2.664697 1.470009 0.000000 6.802917 7.407343 8.365535 7.159160 7.809682 7.855134 4.923813 4.112800 2.721313 2.403380 2.319789 1.232451 0.000000 6.797930 7.208812 8.111606 7.655531 8.328191 7.641449 4.924041 4.712851 3.566561 3.888429 2.319768 1.232679 2.176588 0.000000 4.173016 4.623719 5.487650 5.290863 5.954696 4.988187 2.416613 2.809203 2.444146 3.415938 1.394496 2.464685 3.568202 2.721652 0.000000 2.866990 3.369891 4.186765 4.196204 4.833353 3.660464 1.400008 2.432489 2.805931 3.887515 2.392474 3.734040 4.711064 4.111116 1.390851 0.000000 2.987604 4.005511 4.815318 2.522585 3.147550 4.274744 2.156603 1.083415 2.150981 2.499110 3.381650 4.611328 4.776977 5.673485 3.892574 3.412406 0.000000 5.029236 5.330555 6.135014 6.285108 6.933631 5.682124 3.407457 3.891219 3.416600 4.296008 2.152364 2.667920 3.891470 2.405496 1.082255 2.162376 4.974622 0.000000 2.978338 3.239292 3.888742 4.585839 5.152450 3.424970 2.165504 3.417859 3.890901 4.972448 3.376951 4.604231 5.667727 4.766970 2.142133 1.084978 4.311502 2.486408 0.000000 1.9291500 0.2743703 0.2566759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.655,.4694,1.3244;-.1132,1.3197,1.3209;.6024,.6817,1.1647;-2.1452,.5119,-.3689;-2.3442,-.3977,-.6449;-1.5919,-1.0487,1.9384;-2.7671,1.7893,2.1388;-3.77,2.4238,1.3986;-4.5852,3.3743,2.0078;-5.3678,3.8809,1.4584;-4.3739,3.6662,3.3528;-5.2335,4.6694,4.0019;-6.1063,5.2081,3.3218;-5.0309,4.9206,5.1896;-3.3825,3.0445,4.1098;-2.575,2.096,3.4909;-3.9168,2.1764,.3542;-3.2538,3.3011,5.153;-1.8,1.6014,4.0667; 0.000000 1.760683 0.000000 2.273015 0.971409 0.000000 1.763299 2.763507 3.151263 0.000000 2.259395 3.433786 3.622450 0.971181 0.000000 1.638880 2.859601 2.899696 2.839978 2.768244 0.000000 1.908375 2.816426 3.678196 2.882142 3.565206 3.078210 0.000000 2.880658 3.820589 4.712507 3.069047 3.764286 4.134493 1.398723 0.000000 4.182278 4.969112 5.905332 4.449203 5.127117 5.341148 2.415617 1.392552 0.000000 5.043908 5.847178 6.779773 5.007415 5.645637 6.228090 3.406137 2.163280 1.082082 0.000000 4.661130 5.271440 6.201544 5.363514 6.051178 5.654235 2.752924 2.393153 1.392424 2.150004 0.000000 6.133034 6.680211 7.616395 6.776842 7.457646 7.086292 4.224858 3.736544 2.464542 2.666284 1.471934 0.000000 6.801347 7.418904 8.375477 7.166934 7.830274 7.838421 4.923234 4.112082 2.720836 2.403910 2.319385 1.230708 0.000000 6.793347 7.219221 8.118069 7.659014 8.339340 7.617708 4.923180 4.711251 3.565624 3.887966 2.319295 1.230768 2.174404 0.000000 4.168156 4.630445 5.489649 5.291784 5.961005 4.967415 2.416410 2.808176 2.444073 3.416211 1.393692 2.465339 3.566655 2.720851 0.000000 2.861175 3.372282 4.184276 4.194336 4.835005 3.642306 1.399748 2.431741 2.806164 3.887995 2.391745 3.735029 4.709913 4.110337 1.390868 0.000000 2.995111 4.016922 4.828529 2.536119 3.177687 4.279770 2.157895 1.083254 2.148495 2.495997 3.379316 4.610225 4.774017 5.670349 3.891406 3.412606 0.000000 5.023211 5.336121 6.135027 6.284850 6.937135 5.658271 3.407022 3.889925 3.416151 4.295898 2.151408 2.667601 3.889280 2.404598 1.081993 2.162229 4.973172 0.000000 2.970339 3.234838 3.878069 4.580489 5.147032 3.405304 2.165059 3.417064 3.891010 4.972807 3.376122 4.604941 5.666345 4.766204 2.142141 1.084849 4.312116 2.486466 0.000000 1.9291611 0.2745322 0.2568197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6563,.47,1.3242;-.1113,1.315,1.3231;.6014,.6735,1.1697;-2.1426,.5132,-.3701;-2.3353,-.3966,-.6487;-1.601,-1.0466,1.9427;-2.767,1.7914,2.136;-3.7716,2.4246,1.3976;-4.5874,3.374,2.0082;-5.3713,3.8795,1.4601;-4.374,3.666,3.3528;-5.2342,4.6686,4.0037;-6.1098,5.2055,3.3251;-5.0316,4.9188,5.192;-3.3804,3.0462,4.1082;-2.5725,2.0988,3.4878;-3.9191,2.1776,.3532;-3.2503,3.303,5.1511;-1.7956,1.6056,4.0621; 0.000000 1.760994 0.000000 2.272075 0.971005 0.000000 1.763217 2.763356 3.150584 0.000000 2.259239 3.429833 3.616041 0.970823 0.000000 1.638831 2.860111 2.899436 2.841786 2.770795 0.000000 1.907600 2.817877 3.678186 2.881709 3.567687 3.074340 0.000000 2.881067 3.825569 4.716065 3.071134 3.769550 4.130165 1.398372 0.000000 4.182404 4.974379 5.909208 4.451659 5.133059 5.335245 2.415519 1.392708 0.000000 5.044281 5.853515 6.784955 5.010591 5.652381 6.222162 3.405811 2.163260 1.081909 0.000000 4.660047 5.274248 6.202821 5.364654 6.055860 5.646868 2.752678 2.393097 1.392447 2.150078 0.000000 6.132705 6.684088 7.618815 6.779053 7.463572 7.078992 4.225376 3.737181 2.465051 2.666734 1.472697 0.000000 6.801655 7.424713 8.379987 7.170118 7.837175 7.831303 4.923839 4.112867 2.721466 2.404567 2.320298 1.230978 0.000000 6.792961 7.222531 8.119788 7.661054 8.344843 7.610035 4.924190 4.712276 3.566513 3.888753 2.320387 1.231098 2.174805 0.000000 4.166598 4.630470 5.488082 5.291843 5.964344 4.960550 2.416693 2.808351 2.444237 3.416240 1.393521 2.465710 3.567237 2.721652 0.000000 2.859015 3.370162 4.180734 4.193151 4.836743 3.636617 1.399891 2.431659 2.806255 3.887917 2.391572 3.735603 4.710649 4.111372 1.391103 0.000000 2.996500 4.022962 4.833572 2.539537 3.184144 4.277389 2.157516 1.083294 2.148706 2.496115 3.379367 4.610940 4.774880 5.671434 3.891623 3.412515 0.000000 5.021190 5.334723 6.131963 6.284402 6.939880 5.650931 3.407244 3.890014 3.416264 4.295922 2.151340 2.667875 3.889802 2.405312 1.081905 2.162402 4.973304 0.000000 2.967447 3.228575 3.870457 4.578072 5.147072 3.400648 2.165207 3.416887 3.890993 4.972621 3.375833 4.605358 5.666945 4.767068 2.142191 1.084741 4.311915 2.486545 0.000000 1.9282815 0.2745711 0.2568530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6585,.4694,1.3239;-.1102,1.3096,1.3298;.6008,.6656,1.1787;-2.1383,.5183,-.372;-2.3212,-.391,-.6589;-1.6119,-1.0472,1.9433;-2.7686,1.7921,2.134;-3.776,2.4229,1.3978;-4.5914,3.3722,2.0094;-5.3776,3.8759,1.4629;-4.374,3.666,3.3529;-5.2335,4.6688,4.0048;-6.1127,5.2022,3.3282;-5.0276,4.9206,5.1922;-3.3777,3.0489,4.1066;-2.5704,2.1015,3.4851;-3.9254,2.1745,.3539;-3.2449,3.3073,5.1487;-1.7911,1.6105,4.0577; 0.000000 1.761582 0.000000 2.272438 0.971167 0.000000 1.763159 2.763194 3.151014 0.000000 2.260756 3.425700 3.609893 0.970856 0.000000 1.638817 2.861130 2.900741 2.843946 2.775739 0.000000 1.907417 2.818992 3.678956 2.880987 3.573013 3.071796 0.000000 2.881976 3.831753 4.721549 3.072805 3.776847 4.125835 1.398154 0.000000 4.183045 4.979640 5.913921 4.453495 5.141490 5.330300 2.415475 1.392816 0.000000 5.045337 5.860778 6.791771 5.013379 5.661285 6.216727 3.405763 2.163417 1.081903 0.000000 4.659335 5.275009 6.203119 5.364881 6.063666 5.641861 2.752194 2.392789 1.392336 2.150166 0.000000 6.132085 6.684877 7.619143 6.779623 7.472110 7.073729 4.224989 3.736904 2.464747 2.666520 1.472794 0.000000 6.801274 7.428089 8.382919 7.171287 7.845808 7.824994 4.923226 4.112325 2.720819 2.403892 2.320291 1.231046 0.000000 6.791695 7.220649 8.117377 7.660830 8.352959 7.605000 4.923664 4.711892 3.566188 3.888555 2.320312 1.231122 2.175163 0.000000 4.165639 4.627326 5.484617 5.291296 5.971474 4.957357 2.416910 2.808583 2.444530 3.416504 1.393410 2.465461 3.567007 2.721020 0.000000 2.857584 3.365257 4.175854 4.191677 4.842182 3.634525 1.400117 2.431788 2.806509 3.888164 2.391294 3.735391 4.710364 4.110871 1.391238 0.000000 2.997881 4.031871 4.841876 2.542446 3.190795 4.272874 2.157090 1.083341 2.149065 2.496687 3.379309 4.610969 4.774685 5.671331 3.891901 3.412517 0.000000 5.019850 5.329251 6.126064 6.283383 6.946797 5.648217 3.407449 3.890159 3.416452 4.296081 2.151359 2.667714 3.889693 2.404716 1.081819 2.162515 4.973497 0.000000 2.965369 3.218362 3.860445 4.575588 5.151061 3.400919 2.165471 3.416925 3.891099 4.972719 3.375415 4.604989 5.666527 4.766383 2.142087 1.084593 4.311788 2.486501 0.000000 1.9272315 0.2746525 0.2569213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6619,.4678,1.3234;-.1099,1.3021,1.3421;.5993,.6557,1.1936;-2.133,.5282,-.3743;-2.3,-.3796,-.6749;-1.6265,-1.0505,1.9389;-2.7713,1.7916,2.1323;-3.7829,2.4186,1.3988;-4.5973,3.3681,2.0114;-5.3868,3.8689,1.4671;-4.374,3.6661,3.3529;-5.2317,4.6697,4.0055;-6.1159,5.1986,3.3316;-5.0207,4.9254,5.1913;-3.3734,3.053,4.1042;-2.5674,2.105,3.4818;-3.9357,2.167,.3562;-3.2363,3.3148,5.1448;-1.7845,1.6175,4.0523; 0.000000 1.762169 0.000000 2.272732 0.971058 0.000000 1.762922 2.763683 3.152793 0.000000 2.262431 3.419526 3.601274 0.970767 0.000000 1.638749 2.862055 2.901857 2.846069 2.781340 0.000000 1.907202 2.819027 3.678633 2.878675 3.580050 3.070164 0.000000 2.882613 3.839314 4.727936 3.072381 3.785353 4.120228 1.397977 0.000000 4.183420 4.985214 5.918628 4.453002 5.151591 5.324934 2.415361 1.392877 0.000000 5.046061 5.869387 6.799508 5.013814 5.671531 6.209944 3.405660 2.163510 1.081905 0.000000 4.658619 5.273860 6.201477 5.362874 6.073892 5.638647 2.751725 2.392534 1.392226 2.150214 0.000000 6.131316 6.683375 7.617110 6.777705 7.483116 7.070345 4.224468 3.736555 2.464397 2.666277 1.472743 0.000000 6.800801 7.430519 8.384707 7.170076 7.856811 7.819584 4.922622 4.111853 2.720286 2.403353 2.320233 1.231114 0.000000 6.790555 7.215264 8.111492 7.658328 8.364050 7.603308 4.923184 4.711607 3.565950 3.888418 2.320285 1.231220 2.175417 0.000000 4.164719 4.620047 5.477291 5.288695 5.981202 4.957722 2.417020 2.808807 2.444785 3.416742 1.393369 2.465169 3.566800 2.720544 0.000000 2.856344 3.355864 4.167005 4.188615 4.850037 3.636371 1.400325 2.431984 2.806740 3.888396 2.391084 3.735087 4.710093 4.110458 1.391304 0.000000 2.998797 4.044338 4.853000 2.543416 3.197464 4.264979 2.156701 1.083393 2.149450 2.497270 3.379325 4.610977 4.774635 5.671355 3.892176 3.412570 0.000000 5.018643 5.318418 6.115106 6.280372 6.956595 5.650234 3.407562 3.890310 3.416612 4.296221 2.151409 2.667514 3.889561 2.404251 1.081747 2.162563 4.973701 0.000000 2.963647 3.201350 3.844391 4.571925 5.157523 3.407243 2.165723 3.417024 3.891187 4.972808 3.375082 4.604552 5.666127 4.765809 2.141954 1.084450 4.311696 2.486421 0.000000 1.9263095 0.2747671 0.2570125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6674,.4651,1.3226;-.1099,1.2902,1.3628;.5968,.6403,1.2174;-2.124,.5448,-.378;-2.2679,-.3596,-.6998;-1.6492,-1.0567,1.93;-2.7756,1.7904,2.13;-3.7939,2.4109,1.4008;-4.6066,3.3612,2.0147;-5.4015,3.8571,1.4737;-4.3739,3.6662,3.3529;-5.2288,4.6714,4.0063;-6.1209,5.1927,3.3366;-5.0095,4.9337,5.1893;-3.3665,3.0598,4.1004;-2.5625,2.1107,3.4768;-3.9521,2.154,.3602;-3.2226,3.3273,5.1386;-1.7741,1.6286,4.0439; 0.000000 1.763056 0.000000 2.273397 0.971002 0.000000 1.762586 2.764530 3.155496 0.000000 2.265146 3.410772 3.589186 0.970653 0.000000 1.638661 2.863456 2.903808 2.849014 2.790118 0.000000 1.906981 2.818731 3.678153 2.875101 3.590024 3.068399 0.000000 2.883430 3.850898 4.737786 3.071629 3.796940 4.111466 1.397709 0.000000 4.183920 4.993449 5.925704 4.451984 5.165470 5.317089 2.415174 1.392983 0.000000 5.047006 5.882423 6.811252 5.014213 5.685439 6.199528 3.405484 2.163647 1.081906 0.000000 4.657680 5.271389 6.198669 5.359486 6.088192 5.635114 2.751047 2.392200 1.392068 2.150274 0.000000 6.130160 6.680139 7.613477 6.774235 7.498330 7.066568 4.223572 3.735945 2.463767 2.665828 1.472526 0.000000 6.800033 7.433598 8.387067 7.167738 7.871860 7.812212 4.921636 4.111065 2.719392 2.402423 2.320075 1.231289 0.000000 6.788899 7.205801 8.101803 7.653917 8.379509 7.602625 4.922328 4.711096 3.565503 3.888153 2.320109 1.231391 2.175917 0.000000 4.163627 4.607802 5.465639 5.284412 5.995116 4.960432 2.417217 2.809197 2.445175 3.417100 1.393325 2.464628 3.566460 2.719658 0.000000 2.854813 3.340369 4.153106 4.183739 4.861415 3.641361 1.400646 2.432292 2.807061 3.888715 2.390778 3.734512 4.709625 4.109676 1.391413 0.000000 2.999756 4.063755 4.870168 2.544886 3.205978 4.251665 2.156066 1.083473 2.150114 2.498253 3.379435 4.610966 4.774552 5.671363 3.892642 3.412628 0.000000 5.017198 5.300490 6.097755 6.275435 6.970724 5.655983 3.407780 3.890604 3.416880 4.296450 2.151516 2.667165 3.889387 2.403395 1.081653 2.162663 4.974076 0.000000 2.961529 3.173725 3.819257 4.566163 5.167171 3.419867 2.166109 3.417186 3.891299 4.972917 3.374591 4.603789 5.665483 4.764782 2.141755 1.084240 4.311520 2.486314 0.000000 1.9249668 0.2749385 0.2571487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6736,.4614,1.3209;-.1107,1.2755,1.3905;.5939,.623,1.2469;-2.1143,.567,-.382;-2.2341,-.3318,-.728;-1.673,-1.0676,1.9105;-2.7804,1.7876,2.1292;-3.8066,2.3997,1.4044;-4.6171,3.3516,2.0189;-5.4183,3.8413,1.4814;-4.3738,3.6666,3.3528;-5.2253,4.6739,4.0059;-6.1259,5.1868,3.3406;-4.9967,4.9449,5.1854;-3.3582,3.0685,4.0961;-2.5567,2.1176,3.4722;-3.9716,2.1354,.3667;-3.2062,3.3438,5.1311;-1.7615,1.6426,4.0355; 0.000000 1.763629 0.000000 2.274387 0.971011 0.000000 1.762236 2.767419 3.160817 0.000000 2.267462 3.403062 3.579019 0.970510 0.000000 1.638663 2.863823 2.904662 2.849971 2.796056 0.000000 1.907131 2.816929 3.676981 2.870509 3.599127 3.070127 0.000000 2.883440 3.863186 4.748280 3.068268 3.805407 4.102492 1.397622 0.000000 4.183930 5.001311 5.932621 4.447752 5.176038 5.311170 2.414993 1.393031 0.000000 5.047050 5.895942 6.823387 5.010944 5.695159 6.189355 3.405330 2.163674 1.081921 0.000000 4.657587 5.267047 6.194844 5.353624 6.100623 5.637942 2.750789 2.392187 1.391979 2.150220 0.000000 6.129384 6.674460 7.608211 6.767467 7.510893 7.069196 4.222624 3.735242 2.463025 2.665248 1.471837 0.000000 6.799413 7.435282 8.388514 7.161916 7.883769 7.809622 4.920857 4.110401 2.718669 2.401595 2.319695 1.231569 0.000000 6.788231 7.192987 8.089874 7.646626 8.393088 7.610650 4.921536 4.710642 3.565055 3.887857 2.319661 1.231651 2.176437 0.000000 4.163797 4.591482 5.451422 5.278148 6.008150 4.972332 2.417332 2.809551 2.445380 3.417286 1.393440 2.463998 3.566209 2.718839 0.000000 2.854981 3.320438 4.136647 4.177898 4.872869 3.655813 1.400851 2.432566 2.807147 3.888815 2.390697 3.733745 4.709171 4.108853 1.391412 0.000000 2.998993 4.085905 4.889366 2.543603 3.209980 4.233872 2.155624 1.083534 2.150749 2.499128 3.379796 4.610825 4.774539 5.671388 3.893050 3.412667 0.000000 5.017432 5.277443 6.077011 6.268731 6.984514 5.672989 3.407963 3.890962 3.417082 4.296624 2.151724 2.666826 3.889356 2.402621 1.081659 2.162720 4.974494 0.000000 2.961718 3.139340 3.789895 4.560222 5.178043 3.445030 2.166293 3.417346 3.891284 4.972916 3.374454 4.603018 5.665015 4.763895 2.141639 1.084138 4.311332 2.486297 0.000000 1.9243281 0.2750728 0.2572360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7232,.4339,1.303;-.1304,1.1381,1.6064;.5509,.4582,1.4789;-2.0281,.7391,-.4028;-1.9368,-.0815,-.911;-1.8638,-1.1382,1.7436;-2.8156,1.7689,2.118;-3.9077,2.3121,1.4369;-4.7018,3.2741,2.0576;-5.5534,3.7121,1.5539;-4.3741,3.6688,3.3509;-5.2015,4.6895,4.0042;-6.1684,5.1349,3.3812;-4.8994,5.0301,5.1506;-3.2911,3.1405,4.0521;-2.5071,2.1783,3.4234;-4.1286,1.9885,.4262;-3.0739,3.4785,5.0565;-1.6563,1.7622,3.9496; 0.000000 1.767734 0.000000 2.281113 0.970952 0.000000 1.759462 2.792334 3.204891 0.000000 2.283129 3.329721 3.491625 0.969492 0.000000 1.638784 2.864426 2.906825 2.856264 2.858053 0.000000 1.907809 2.805293 3.668765 2.834669 3.656666 3.081839 0.000000 2.883917 3.959100 4.828852 3.064544 3.889202 4.021931 1.397022 0.000000 4.184227 5.065925 5.987945 4.430386 5.264744 5.255617 2.413937 1.393347 0.000000 5.047686 6.003059 6.917822 5.009470 5.791930 6.097085 3.404380 2.163822 1.082006 0.000000 4.656750 5.239895 6.169939 5.308198 6.178065 5.656208 2.749255 2.392005 1.391347 2.149856 0.000000 6.124084 6.639100 7.574378 6.715473 7.588101 7.086089 4.216603 3.730575 2.458124 2.661454 1.467368 0.000000 6.795370 7.455287 8.404721 7.126249 7.971172 7.782219 4.915940 4.106024 2.713912 2.396188 2.317269 1.233458 0.000000 6.783509 7.102922 8.005538 7.582632 8.464444 7.672677 4.916629 4.707689 3.562165 3.886008 2.316842 1.233448 2.179917 0.000000 4.164343 4.470047 5.345794 5.216184 6.070250 5.067003 2.418289 2.811786 2.446699 3.418498 1.394190 2.459908 3.564607 2.713555 0.000000 2.855373 3.167300 4.011336 4.115856 4.921190 3.772881 1.402360 2.434300 2.807720 3.889462 2.390160 3.728746 4.706244 4.103545 1.391413 0.000000 2.995183 4.254565 5.034698 2.580768 3.298038 4.079367 2.152813 1.083953 2.154674 2.504456 3.381914 4.609591 4.774122 5.671379 3.895638 3.412985 0.000000 5.018198 5.103404 5.921190 6.196902 7.041064 5.809794 3.409338 3.893209 3.418366 4.297747 2.153075 2.664641 3.889204 2.397606 1.081681 2.163074 4.977113 0.000000 2.961985 2.865001 3.560377 4.486445 5.206017 3.649971 2.167595 3.418290 3.891109 4.972814 3.373433 4.597856 5.661884 4.758018 2.140761 1.083410 4.310183 2.486052 0.000000 1.9199832 0.2760877 0.2578314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7041,.444,1.31;-.1179,1.187,1.5315;.5716,.517,1.3957;-2.0595,.682,-.3981;-2.0578,-.1751,-.8525;-1.7947,-1.1177,1.7983;-2.8006,1.7758,2.125;-3.8699,2.3425,1.4259;-4.6706,3.3011,2.0428;-5.5043,3.7566,1.5251;-4.3744,3.6687,3.352;-5.2122,4.6837,4.0045;-6.1536,5.1547,3.3631;-4.9381,4.9997,5.164;-3.3149,3.1163,4.0702;-2.5234,2.1582,3.4445;-4.0718,2.0393,.4052;-3.1216,3.4327,5.0864;-1.6921,1.7214,3.9855; 0.000000 1.765489 0.000000 2.278426 0.970987 0.000000 1.760879 2.783566 3.188663 0.000000 2.277031 3.361820 3.528011 0.970047 0.000000 1.638790 2.862575 2.904016 2.851911 2.825721 0.000000 1.907945 2.809905 3.672606 2.848134 3.636381 3.080771 0.000000 2.882419 3.927257 4.802068 3.059687 3.848731 4.051950 1.397601 0.000000 4.183264 5.045498 5.970749 4.431149 5.224226 5.277896 2.414530 1.393018 0.000000 5.045911 5.967905 6.886817 5.001839 5.743608 6.131486 3.404938 2.163538 1.081986 0.000000 4.658163 5.252628 6.182450 5.323741 6.149676 5.654918 2.750479 2.392312 1.391747 2.149960 0.000000 6.127163 6.655404 7.590776 6.733206 7.559630 7.085420 4.219495 3.732584 2.460343 2.663139 1.469023 0.000000 6.797315 7.451602 8.402792 7.135322 7.934252 7.796887 4.918547 4.108078 2.716316 2.398835 2.318205 1.232645 0.000000 6.787195 7.139029 8.040624 7.606946 8.442270 7.657100 4.919098 4.709024 3.563513 3.886830 2.317883 1.232640 2.178231 0.000000 4.165884 4.515313 5.386520 5.240970 6.053622 5.039801 2.417675 2.810516 2.445849 3.417743 1.393986 2.461851 3.565519 2.716271 0.000000 2.857620 3.223270 4.058404 4.142517 4.911769 3.738019 1.401478 2.433461 2.807333 3.889062 2.390791 3.731111 4.707809 4.106221 1.391356 0.000000 2.994954 4.198593 4.985936 2.556730 3.246728 4.134341 2.154827 1.083777 2.152286 2.501070 3.380866 4.609594 4.773729 5.671016 3.894237 3.413097 0.000000 5.020253 5.167472 5.980197 6.226934 7.029828 5.768774 3.408556 3.892035 3.417649 4.297153 2.152489 2.665765 3.889494 2.400237 1.081771 2.162857 4.975796 0.000000 2.964797 2.964051 3.644432 4.520116 5.209272 3.585355 2.166360 3.417622 3.891128 4.972825 3.374578 4.600775 5.663929 4.761596 2.141655 1.083803 4.310782 2.486810 0.000000 1.9227799 0.2755730 0.2574774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.683,.4537,1.3174;-.1104,1.2401,1.4481;.5893,.5832,1.3008;-2.0936,.6195,-.3886;-2.1879,-.2646,-.7779;-1.7136,-1.0947,1.8529;-2.7853,1.7805,2.1341;-3.8284,2.3733,1.4159;-4.6353,3.3294,2.0278;-5.4487,3.8043,1.4953;-4.3741,3.6683,3.3526;-5.2221,4.6786,4.0022;-6.1355,5.1766,3.3424;-4.9781,4.9695,5.1742;-3.3418,3.089,4.0886;-2.5431,2.134,3.4675;-4.0091,2.0912,.3854;-3.1749,3.3825,5.1164;-1.7344,1.6736,4.0238; 0.000000 1.763130 0.000000 2.276090 0.971037 0.000000 1.762483 2.773423 3.170739 0.000000 2.271799 3.396363 3.571069 0.970605 0.000000 1.638765 2.861065 2.902355 2.847346 2.799169 0.000000 1.908534 2.813833 3.676432 2.861901 3.608250 3.081381 0.000000 2.880473 3.886974 4.768026 3.056399 3.803013 4.085443 1.398299 0.000000 4.182069 5.017488 5.946959 4.431944 5.174777 5.304685 2.415074 1.392636 0.000000 5.043635 5.922351 6.846231 4.994868 5.688310 6.170881 3.405481 2.163192 1.081975 0.000000 4.660176 5.263258 6.193801 5.337777 6.108032 5.658068 2.751814 2.392757 1.392171 2.149977 0.000000 6.130474 6.668996 7.605417 6.748531 7.516072 7.089456 4.222130 3.734378 2.462361 2.664599 1.470318 0.000000 6.799343 7.442170 8.395893 7.143152 7.884672 7.816784 4.921100 4.110070 2.718707 2.401379 2.318983 1.231952 0.000000 6.791512 7.175368 8.077059 7.628042 8.402895 7.646112 4.921361 4.710247 3.564749 3.887513 2.318677 1.231911 2.176629 0.000000 4.168410 4.564198 5.431781 5.263196 6.021696 5.015272 2.416942 2.809272 2.444951 3.416933 1.393905 2.463684 3.566471 2.718892 0.000000 2.861133 3.285555 4.112389 4.167143 4.889064 3.704028 1.400520 2.432716 2.806916 3.888638 2.391594 3.733313 4.709385 4.108766 1.391263 0.000000 2.993450 4.129616 4.925230 2.536571 3.196917 4.192096 2.156927 1.083619 2.149983 2.497798 3.379994 4.609461 4.773380 5.670603 3.892863 3.413254 0.000000 5.023587 5.238064 6.046869 6.253700 7.001370 5.729926 3.407694 3.890935 3.416932 4.296538 2.151986 2.666868 3.889863 2.402788 1.081911 2.162634 4.974553 0.000000 2.969107 3.075627 3.742131 4.550777 5.197972 3.518082 2.164912 3.416963 3.891141 4.972838 3.376020 4.603740 5.666152 4.765293 2.142730 1.084226 4.311272 2.487835 0.000000 1.9257687 0.2750377 0.2571195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7383,.4186,1.2854;-.1418,.9787,1.7666;.5211,.2857,1.6033;-1.9503,.9216,-.3924;-1.8602,.1597,-.9885;-1.9422,-1.1974,1.4794;-2.8042,1.7532,2.1544;-3.9465,2.2262,1.4924;-4.7389,3.1993,2.0913;-5.6236,3.5837,1.6007;-4.3804,3.6764,3.3507;-5.2163,4.6944,3.9852;-6.2054,5.101,3.369;-4.8872,5.099,5.1026;-3.2493,3.2135,4.026;-2.4601,2.2436,3.4178;-4.2155,1.8434,.5146;-3,3.6127,5.0021;-1.571,1.8747,3.9186; 0.000000 1.758951 0.000000 2.285431 0.972853 0.000000 1.764458 2.816989 3.239594 0.000000 2.291881 3.348777 3.521867 0.971549 0.000000 1.640269 2.838888 2.877918 2.827360 2.817619 0.000000 1.916431 2.799732 3.676268 2.811935 3.648041 3.147217 0.000000 2.861285 4.013373 4.872103 3.039633 3.844218 3.967205 1.402436 0.000000 4.169619 5.115586 6.032779 4.374109 5.197216 5.246610 2.416197 1.390470 0.000000 5.021317 6.071523 6.973816 4.955056 5.708871 6.035445 3.406778 2.160355 1.082202 0.000000 4.675391 5.267968 6.210802 5.244503 6.127543 5.761946 2.759310 2.396775 1.393667 2.148668 0.000000 6.137499 6.669251 7.617628 6.638147 7.521000 7.191163 4.221475 3.730799 2.459775 2.661887 1.462166 0.000000 6.798643 7.505138 8.458720 7.051331 7.892075 7.836770 4.924485 4.109556 2.720221 2.401560 2.315290 1.234207 0.000000 6.811265 7.115033 8.041302 7.501440 8.406029 7.838736 4.921906 4.708700 3.563605 3.886141 2.313028 1.233127 2.177874 0.000000 4.195909 4.444679 5.353241 5.144216 6.033307 5.258297 2.415271 2.807208 2.441837 3.414223 1.396324 2.462550 3.568325 2.719746 0.000000 2.898016 3.114518 4.001596 4.065114 4.910971 3.983176 1.398240 2.432519 2.804671 3.886632 2.396869 3.731719 4.711120 4.108923 1.390533 0.000000 2.959900 4.348546 5.103581 2.608317 3.262117 3.917276 2.165340 1.083961 2.144398 2.488227 3.380920 4.601707 4.766497 5.665747 3.891168 3.416178 0.000000 5.060403 5.057152 5.917648 6.119172 7.007783 6.055164 3.406636 3.890517 3.415741 4.295737 2.153226 2.667596 3.893097 2.404299 1.083551 2.162400 4.974464 0.000000 3.013583 2.734238 3.501747 4.431365 5.206167 3.940198 2.155923 3.413680 3.889623 4.971615 3.385404 4.609082 5.673478 4.774432 2.149526 1.085021 4.310622 2.497320 0.000000 1.9373088 0.2748050 0.2561078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7027,.4507,1.3004;-.1041,1.1322,1.5769;.5684,.4434,1.4399;-2.0449,.7272,-.4064;-2.0567,-.1335,-.8563;-1.8184,-1.1319,1.7145;-2.7845,1.7863,2.1302;-3.8727,2.329,1.4367;-4.6796,3.2833,2.0498;-5.5242,3.7214,1.5345;-4.3795,3.6711,3.3538;-5.2322,4.6739,4.0076;-6.1731,5.1403,3.3641;-4.9587,4.9989,5.1634;-3.3017,3.1425,4.0624;-2.5003,2.192,3.4387;-4.0899,2.0144,.423;-3.1019,3.473,5.0737;-1.6531,1.7739,3.9722; 0.000000 1.759738 0.000000 2.275397 0.972354 0.000000 1.762569 2.804347 3.212254 0.000000 2.262255 3.366802 3.535005 0.971325 0.000000 1.640010 2.843329 2.872966 2.829479 2.768090 0.000000 1.908556 2.814028 3.677204 2.846519 3.624107 3.101963 0.000000 2.873207 3.956557 4.824784 3.050108 3.823523 4.034281 1.399854 0.000000 4.176934 5.077971 5.998159 4.416737 5.196079 5.271908 2.416339 1.392000 0.000000 5.035468 6.006951 6.919094 4.983703 5.709600 6.109021 3.406667 2.162369 1.082088 0.000000 4.663932 5.280362 6.209861 5.315559 6.131454 5.684661 2.755646 2.394436 1.393114 2.150064 0.000000 6.133693 6.689550 7.624820 6.724493 7.540094 7.114829 4.225476 3.735895 2.464225 2.666290 1.469832 0.000000 6.799603 7.489377 8.438601 7.122686 7.910023 7.811823 4.924819 4.112155 2.721429 2.404518 2.318501 1.231559 0.000000 6.797862 7.168124 8.072575 7.600022 8.426179 7.703534 4.924319 4.711347 3.565957 3.888609 2.318095 1.231389 2.175363 0.000000 4.175037 4.521440 5.398145 5.232851 6.039479 5.097391 2.416651 2.807532 2.443140 3.415432 1.394002 2.464829 3.567005 2.721118 0.000000 2.870663 3.214273 4.058324 4.139768 4.904253 3.806121 1.399164 2.431115 2.805184 3.887030 2.392931 3.734555 4.710269 4.110615 1.390875 0.000000 2.985592 4.242271 5.020160 2.554747 3.222436 4.089895 2.161152 1.083372 2.145751 2.491250 3.379035 4.607335 4.770787 5.668682 3.890901 3.413638 0.000000 5.032870 5.166577 5.987808 6.219945 7.018830 5.842701 3.407370 3.889864 3.416025 4.296017 2.151696 2.667824 3.890347 2.405089 1.082565 2.162408 4.973228 0.000000 2.981899 2.923801 3.621844 4.518942 5.207209 3.683516 2.161786 3.415206 3.890174 4.972004 3.378618 4.606713 5.668537 4.769400 2.144537 1.085006 4.311938 2.489836 0.000000 1.9322962 0.2748071 0.2565049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7563,.4252,1.2711;-.1616,.9126,1.8409;.47,.1873,1.7041;-1.8797,.9526,-.4053;-1.6975,.205,-.9978;-2.0432,-1.1796,1.4502;-2.8144,1.7726,2.1154;-3.9848,2.2192,1.49;-4.7774,3.181,2.1089;-5.6843,3.5462,1.645;-4.3817,3.6725,3.3507;-5.2167,4.6831,4.0082;-6.2295,5.0685,3.4202;-4.8639,5.0922,5.1159;-3.2201,3.2413,3.991;-2.4328,2.2826,3.3617;-4.2732,1.8284,.5211;-2.9453,3.6533,4.9538;-1.5175,1.9442,3.8342; 0.000000 1.762199 0.000000 2.280503 0.971468 0.000000 1.761756 2.828202 3.249079 0.000000 2.280340 3.304172 3.463889 0.971177 0.000000 1.640026 2.840814 2.872094 2.831261 2.833645 0.000000 1.909905 2.802186 3.670114 2.810630 3.660129 3.122916 0.000000 2.869253 4.055538 4.901044 3.102839 3.934184 3.914534 1.400186 0.000000 4.174131 5.150072 6.054904 4.436581 5.290921 5.188924 2.416023 1.391514 0.000000 5.030846 6.121614 7.011509 5.040337 5.834599 5.969012 3.406350 2.161741 1.082091 0.000000 4.664971 5.263597 6.196516 5.269215 6.175550 5.711669 2.755355 2.394118 1.392939 2.149889 0.000000 6.131536 6.668454 7.606604 6.673128 7.582745 7.140452 4.221976 3.732261 2.461023 2.663751 1.466621 0.000000 6.796171 7.522286 8.464898 7.105995 7.981929 7.774624 4.922235 4.108867 2.718587 2.401237 2.316900 1.232804 0.000000 6.798545 7.092699 8.009326 7.518280 8.443201 7.792899 4.921729 4.708942 3.564017 3.887143 2.316039 1.232418 2.177266 0.000000 4.179863 4.404620 5.307962 5.134416 6.035379 5.233140 2.416592 2.807987 2.443617 3.415940 1.394660 2.462808 3.566563 2.719010 0.000000 2.877136 3.057464 3.945163 4.032932 4.884854 3.973939 1.399622 2.432284 2.806029 3.887877 2.393733 3.732382 4.709484 4.108701 1.391100 0.000000 2.977667 4.414302 5.156678 2.711823 3.402480 3.858096 2.161740 1.083804 2.145873 2.491002 3.379204 4.604261 4.767598 5.666861 3.891767 3.415016 0.000000 5.039505 4.995100 5.851387 6.094976 6.990640 6.037069 3.407474 3.890394 3.416573 4.296617 2.152489 2.667158 3.890980 2.403632 1.082649 2.162513 4.974165 0.000000 2.988928 2.622182 3.402072 4.368925 5.138589 3.964555 2.160051 3.414518 3.890217 4.972053 3.380014 4.606151 5.668833 4.769852 2.146229 1.084287 4.310965 2.492703 0.000000 1.9312616 0.2754912 0.2567170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7272,.4383,1.2885;-.1232,1.0361,1.7012;.5311,.3303,1.565;-1.9727,.8322,-.4115;-1.8999,.0181,-.9361;-1.9244,-1.16,1.5982;-2.7983,1.7795,2.1245;-3.9249,2.2784,1.4597;-4.7253,3.2364,2.0751;-5.599,3.6412,1.5815;-4.3806,3.6718,3.3527;-5.2252,4.6786,4.0078;-6.1995,5.108,3.3878;-4.9149,5.0422,5.1431;-3.2637,3.1877,4.0325;-2.4688,2.2331,3.4066;-4.1753,1.9288,.4651;-3.0289,3.5557,5.0232;-1.5895,1.8515,3.9143; 0.000000 1.760858 0.000000 2.277721 0.971951 0.000000 1.762199 2.815291 3.229132 0.000000 2.270525 3.338914 3.501762 0.971258 0.000000 1.640017 2.842194 2.872580 2.830272 2.794914 0.000000 1.909170 2.808618 3.673979 2.830237 3.643794 3.111544 0.000000 2.871413 4.006862 4.864353 3.066591 3.866518 3.980468 1.400005 0.000000 4.175666 5.114717 6.027807 4.420393 5.235276 5.234599 2.416196 1.391779 0.000000 5.033373 6.065098 6.967047 5.001238 5.757535 6.046079 3.406523 2.162083 1.082089 0.000000 4.664412 5.272583 6.203704 5.294369 6.156118 5.697189 2.755515 2.394292 1.393035 2.149985 0.000000 6.132721 6.679731 7.616383 6.701022 7.564451 7.126771 4.223885 3.734242 2.462769 2.665135 1.468371 0.000000 6.798056 7.506409 8.452732 7.112109 7.942914 7.795307 4.923648 4.110662 2.720138 2.403026 2.317774 1.232126 0.000000 6.798180 7.131364 8.041353 7.565355 8.443336 7.744510 4.923140 4.710257 3.565081 3.887953 2.317161 1.231858 2.176230 0.000000 4.177238 4.463974 5.352873 5.192691 6.049276 5.159680 2.416625 2.807739 2.443357 3.415664 1.394301 2.463910 3.566807 2.720149 0.000000 2.873611 3.137377 4.001409 4.097149 4.908102 3.883327 1.399372 2.431645 2.805568 3.887414 2.393295 3.733567 4.709916 4.109736 1.390977 0.000000 2.981992 4.329461 5.090613 2.611920 3.285082 3.986379 2.161421 1.083569 2.145808 2.491138 3.379114 4.605940 4.769343 5.667860 3.891298 3.414267 0.000000 5.035895 5.082037 5.919066 6.169990 7.021601 5.931975 3.407419 3.890106 3.416276 4.296291 2.152057 2.667522 3.890641 2.404405 1.082603 2.162456 4.973659 0.000000 2.985098 2.777191 3.511410 4.460753 5.194634 3.813856 2.160999 3.414899 3.890202 4.972035 3.379259 4.606466 5.668689 4.769595 2.145310 1.084679 4.311508 2.491143 0.000000 1.9318174 0.2751342 0.2565812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7386,.4459,1.2733;-.1454,.99,1.7952;.4794,.2639,1.6722;-1.8258,.8727,-.4352;-1.8674,.0402,-.9333;-2.0152,-1.1484,1.537;-2.8016,1.7937,2.0914;-3.9509,2.2716,1.4557;-4.7593,3.2113,2.0897;-5.6508,3.6,1.6163;-4.3824,3.6578,3.3534;-5.23,4.6663,4.0299;-6.2286,5.0664,3.4394;-4.8825,5.0614,5.1397;-3.2395,3.2044,4.0039;-2.4423,2.2618,3.3609;-4.2135,1.9215,.4652;-2.9812,3.5871,4.981;-1.5343,1.9206,3.8433; 0.000000 1.762586 0.000000 2.260912 0.965779 0.000000 1.763183 2.795064 3.182115 0.000000 2.247232 3.363330 3.513672 0.971023 0.000000 1.639518 2.852329 2.869831 2.830294 2.745302 0.000000 1.901499 2.790872 3.644279 2.860811 3.618844 3.095447 0.000000 2.874134 4.029845 4.868804 3.169904 3.876466 3.930677 1.397694 0.000000 4.175969 5.129247 6.025416 4.522142 5.249523 5.181049 2.417115 1.392352 0.000000 5.036987 6.095368 6.979394 5.126131 5.786744 5.980950 3.406853 2.163359 1.081649 0.000000 4.651090 5.243780 6.162951 5.352241 6.147166 5.657106 2.750730 2.389392 1.392239 2.151701 0.000000 6.131866 6.660455 7.585281 6.776157 7.572313 7.096492 4.231607 3.741256 2.470328 2.671944 1.480887 0.000000 6.797085 7.504993 8.437019 7.209975 7.962563 7.745679 4.926639 4.115071 2.724262 2.409963 2.323742 1.227092 0.000000 6.792289 7.085288 7.986783 7.613632 8.437017 7.730617 4.929481 4.714090 3.569326 3.891042 2.326123 1.228250 2.168578 0.000000 4.161498 4.399442 5.283304 5.209691 6.022474 5.150920 2.416501 2.805314 2.444184 3.416384 1.391022 2.469795 3.566517 2.727221 0.000000 2.854973 3.056868 3.921657 4.089066 4.868900 3.890902 1.399999 2.430298 2.808289 3.889674 2.390197 3.741721 4.712524 4.117784 1.391927 0.000000 2.992523 4.380123 5.121240 2.758912 3.316484 3.924994 2.157342 1.082765 2.144865 2.491622 3.374114 4.612305 4.774570 5.670668 3.887982 3.411462 0.000000 5.015718 4.993507 5.828087 6.167445 6.985593 5.934565 3.405567 3.885692 3.415013 4.295140 2.148810 2.669573 3.887184 2.411183 1.080649 2.161278 4.968314 0.000000 2.970048 2.643739 3.393051 4.414586 5.144130 3.869011 2.165942 3.415304 3.891300 4.972545 3.371937 4.607861 5.665312 4.770324 2.140539 1.083308 4.311528 2.482957 0.000000 1.9335280 0.2751495 0.2568546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7319,.4446,1.2818;-.1256,1.0153,1.7288;.5116,.2919,1.6088;-1.9244,.8498,-.4223;-1.8619,.0287,-.9369;-1.9708,-1.1491,1.5846;-2.8007,1.7873,2.1099;-3.9377,2.2759,1.4581;-4.7406,3.2275,2.0811;-5.6227,3.6249,1.5968;-4.3811,3.6677,3.3525;-5.2266,4.6741,4.0169;-6.2172,5.085,3.4124;-4.8981,5.0511,5.1416;-3.2532,3.1966,4.0205;-2.4577,2.2464,3.3872;-4.1924,1.9251,.4651;-3.0094,3.5694,5.0064;-1.5695,1.8758,3.8857; 0.000000 1.762289 0.000000 2.272297 0.971392 0.000000 1.762118 2.808938 3.220305 0.000000 2.261048 3.330767 3.490470 0.970999 0.000000 1.639707 2.847853 2.870468 2.832894 2.785160 0.000000 1.905526 2.810236 3.668565 2.838763 3.640950 3.096313 0.000000 2.872391 4.024250 4.873904 3.102108 3.885179 3.951667 1.398684 0.000000 4.175655 5.129949 6.035399 4.455482 5.256128 5.203191 2.416255 1.392209 0.000000 5.035045 6.086461 6.981212 5.045277 5.787452 6.010577 3.406366 2.162854 1.081858 0.000000 4.657741 5.270764 6.194708 5.312676 6.163319 5.668893 2.752735 2.392090 1.392620 2.150714 0.000000 6.130483 6.681522 7.611115 6.725771 7.578921 7.101129 4.225559 3.736273 2.464977 2.667290 1.472824 0.000000 6.796459 7.517005 8.455974 7.146370 7.965619 7.761288 4.923852 4.111769 2.720900 2.404609 2.320292 1.231040 0.000000 6.792948 7.121288 8.024705 7.579679 8.449341 7.724312 4.923769 4.710900 3.566161 3.889098 2.320014 1.230931 2.175144 0.000000 4.169951 4.448794 5.331667 5.197234 6.045359 5.144245 2.416880 2.807480 2.444325 3.416443 1.392991 2.465261 3.566709 2.720696 0.000000 2.864613 3.115200 3.974801 4.092263 4.895943 3.875038 1.399959 2.431559 2.807154 3.888765 2.391811 3.735933 4.710884 4.111020 1.391677 0.000000 2.985535 4.354766 5.109122 2.662279 3.315560 3.954736 2.159002 1.083553 2.146662 2.493081 3.377729 4.608863 4.771973 5.669237 3.890990 3.413372 0.000000 5.026815 5.057857 5.889145 6.167926 7.012477 5.920419 3.407200 3.889072 3.416344 4.296218 2.150996 2.667539 3.889486 2.404447 1.081834 2.162505 4.972579 0.000000 2.975778 2.734505 3.467517 4.442678 5.172490 3.821835 2.162733 3.414956 3.891023 4.972603 3.376479 4.606793 5.667874 4.768668 2.144197 1.083918 4.310829 2.489454 0.000000 1.9296840 0.2753356 0.2568658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7333,.4448,1.2788;-.1265,.9985,1.7435;.5036,.2685,1.6296;-1.9081,.8716,-.4225;-1.852,.0549,-.945;-1.9866,-1.1509,1.5594;-2.8004,1.7861,2.112;-3.9428,2.2668,1.4633;-4.7463,3.2182,2.0854;-5.6327,3.6094,1.6039;-4.3813,3.6672,3.3522;-5.2266,4.6749,4.0152;-6.2233,5.0765,3.415;-4.8914,5.0626,5.1345;-3.2481,3.2042,4.0168;-2.4524,2.2531,3.3848;-4.2012,1.9102,.4731;-3.0001,3.5839,4.999;-1.5605,1.8874,3.8801; 0.000000 1.761978 0.000000 2.271161 0.971021 0.000000 1.762698 2.807462 3.223560 0.000000 2.260886 3.331088 3.496230 0.971163 0.000000 1.639834 2.848471 2.867187 2.832745 2.782862 0.000000 1.905707 2.811743 3.667717 2.838313 3.638910 3.097266 0.000000 2.869747 4.031300 4.877650 3.105295 3.881237 3.939112 1.398923 0.000000 4.173786 5.136828 6.039072 4.455553 5.250464 5.194387 2.416279 1.392074 0.000000 5.032441 6.095475 6.986897 5.047262 5.781476 5.996365 3.406565 2.162899 1.081918 0.000000 4.657740 5.273841 6.195220 5.308566 6.157322 5.671191 2.752485 2.391961 1.392714 2.150808 0.000000 6.130569 6.684853 7.611963 6.720904 7.572042 7.104031 4.225377 3.736178 2.465054 2.667277 1.472893 0.000000 6.795237 7.522958 8.459040 7.143411 7.958271 7.757090 4.923506 4.111436 2.720709 2.404353 2.320133 1.230876 0.000000 6.794409 7.121850 8.023352 7.572661 8.442508 7.734758 4.923808 4.711050 3.566442 3.889205 2.320301 1.231014 2.175011 0.000000 4.171935 4.447168 5.328406 5.190750 6.040422 5.157144 2.416566 2.807416 2.444392 3.416503 1.392896 2.465227 3.566460 2.720980 0.000000 2.867455 3.110968 3.969589 4.086627 4.892874 3.890505 1.399751 2.431768 2.807421 3.889089 2.391878 3.736039 4.710792 4.111375 1.391739 0.000000 2.981031 4.364397 5.115415 2.671881 3.312367 3.931210 2.159468 1.083671 2.146542 2.493072 3.377691 4.608815 4.771669 5.669423 3.891040 3.413698 0.000000 5.029742 5.053747 5.883922 6.159688 7.007385 5.939323 3.406898 3.889014 3.416389 4.296218 2.150883 2.667411 3.889187 2.404607 1.081844 2.162523 4.972631 0.000000 2.979576 2.722503 3.456358 4.434578 5.169666 3.846837 2.161930 3.414710 3.891175 4.972820 3.376823 4.607377 5.668146 4.769732 2.144840 1.083796 4.310572 2.490439 0.000000 1.9298882 0.2753160 0.2568460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.738,.4477,1.2678;-.1276,.9484,1.7765;.4735,.1893,1.7026;-1.868,.9316,-.4234;-1.8072,.13,-.9682;-2.0349,-1.1494,1.4924;-2.7987,1.7857,2.1143;-3.9581,2.2424,1.4772;-4.7634,3.1925,2.0984;-5.6633,3.5647,1.6272;-4.3817,3.6661,3.3516;-5.2272,4.6751,4.0128;-6.2426,5.0506,3.4267;-4.8739,5.0897,5.1165;-3.2321,3.2275,4.0038;-2.4353,2.2758,3.3735;-4.2274,1.8684,.496;-2.972,3.6265,4.9752;-1.5321,1.9251,3.8583; 0.000000 1.761467 0.000000 2.268581 0.971037 0.000000 1.763936 2.805174 3.248638 0.000000 2.259557 3.320304 3.512629 0.971136 0.000000 1.639858 2.849367 2.851019 2.833496 2.782629 0.000000 1.905799 2.819587 3.664057 2.834794 3.636848 3.095969 0.000000 2.862426 4.054176 4.889217 3.114294 3.881790 3.899085 1.399492 0.000000 4.168559 5.160425 6.049826 4.455864 5.246166 5.163701 2.416432 1.391840 0.000000 5.025213 6.124619 7.004185 5.053947 5.779496 5.950280 3.407013 2.163047 1.081863 0.000000 4.657218 5.288127 6.195162 5.295961 6.147607 5.670383 2.751830 2.391645 1.392983 2.150884 0.000000 6.130238 6.700342 7.612891 6.706517 7.560685 7.104015 4.224892 3.736003 2.465295 2.667201 1.473064 0.000000 6.792611 7.546188 8.468223 7.136329 7.949893 7.738650 4.923658 4.111701 2.721227 2.404541 2.320680 1.231118 0.000000 6.796635 7.129723 8.016379 7.550868 8.427730 7.753713 4.922948 4.710666 3.566518 3.888931 2.320252 1.230826 2.174932 0.000000 4.176735 4.448903 5.315721 5.170313 6.028734 5.186268 2.415895 2.807364 2.444688 3.416537 1.392630 2.464964 3.566567 2.720563 0.000000 2.874409 3.104502 3.950495 4.067605 4.883602 3.928232 1.399191 2.432250 2.808175 3.889781 2.392023 3.736235 4.711467 4.111258 1.392026 0.000000 2.968402 4.392553 5.135537 2.699990 3.320175 3.860954 2.160306 1.083997 2.146659 2.493703 3.377840 4.609127 4.772446 5.669477 3.891297 3.414286 0.000000 5.037041 5.049142 5.864688 6.133993 6.993269 5.984708 3.406277 3.888955 3.416574 4.296025 2.150549 2.666790 3.888858 2.403810 1.081847 2.162772 4.972877 0.000000 2.989278 2.694517 3.417934 4.408307 5.156887 3.911891 2.159903 3.414042 3.891592 4.973195 3.377582 4.608654 5.669586 4.771281 2.146443 1.083445 4.309619 2.493033 0.000000 1.9294902 0.2753287 0.2568459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7356,.4496,1.2666;-.1219,.9585,1.7568;.4736,.1929,1.7119;-1.879,.9244,-.4261;-1.8176,.1209,-.9686;-2.0256,-1.1467,1.5053;-2.7977,1.7865,2.114;-3.955,2.2462,1.475;-4.7605,3.196,2.0965;-5.659,3.5704,1.6241;-4.3813,3.6661,3.3517;-5.2272,4.6743,4.0129;-6.2408,5.0513,3.4251;-4.8766,5.0864,5.119;-3.234,3.2243,4.0059;-2.437,2.273,3.3753;-4.2224,1.8747,.4923;-2.976,3.6203,4.9791;-1.5363,1.9189,3.8624; 0.000000 1.761647 0.000000 2.268156 0.970982 0.000000 1.763914 2.802472 3.262020 0.000000 2.260728 3.317381 3.527010 0.971376 0.000000 1.639878 2.849478 2.843078 2.835741 2.787549 0.000000 1.906210 2.823734 3.660996 2.835445 3.638303 3.093581 0.000000 2.863046 4.053433 4.887170 3.109852 3.880216 3.903219 1.399612 0.000000 4.169121 5.161262 6.046672 4.452743 5.245103 5.166016 2.416484 1.391833 0.000000 5.025970 6.123658 7.001692 5.049089 5.777274 5.955349 3.407198 2.163176 1.081931 0.000000 4.657626 5.293166 6.190504 5.296287 6.148623 5.667557 2.751807 2.391631 1.392964 2.150837 0.000000 6.130396 6.705336 7.607688 6.706513 7.561312 7.100834 4.224619 3.735654 2.464914 2.666677 1.472814 0.000000 6.792049 7.548209 8.463004 7.133632 7.948415 7.737466 4.922658 4.110528 2.720052 2.403132 2.319894 1.230859 0.000000 6.797581 7.138022 8.011223 7.553574 8.430415 7.748438 4.923510 4.711146 3.566889 3.889015 2.320758 1.231352 2.175219 0.000000 4.177083 4.458420 5.310193 5.173840 6.031800 5.178661 2.415949 2.807506 2.444786 3.416625 1.392681 2.464864 3.566001 2.721151 0.000000 2.874622 3.115662 3.945312 4.071993 4.887179 3.919216 1.399158 2.432320 2.808185 3.889857 2.391988 3.736042 4.710666 4.111861 1.392046 0.000000 2.968981 4.387792 5.134994 2.690420 3.315577 3.870528 2.160393 1.084013 2.146743 2.493979 3.377887 4.608833 4.771315 5.669976 3.891457 3.414339 0.000000 5.037320 5.061063 5.858471 6.139030 6.997300 5.974484 3.406338 3.889101 3.416677 4.296088 2.150641 2.666883 3.888629 2.404427 1.081850 2.162833 4.973043 0.000000 2.989422 2.712285 3.412258 4.415644 5.162386 3.897808 2.159980 3.414208 3.891634 4.973303 3.377515 4.608443 5.668829 4.771782 2.146340 1.083469 4.309785 2.492911 0.000000 1.9287938 0.2752832 0.2568356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7349,.4518,1.2618;-.1177,.9569,1.7449;.4616,.1774,1.753;-1.8811,.928,-.4299;-1.8112,.1281,-.9764;-2.0249,-1.1438,1.5053;-2.7975,1.7886,2.11;-3.9576,2.2459,1.4741;-4.7629,3.1946,2.0975;-5.6635,3.5671,1.6277;-4.3811,3.6659,3.3516;-5.227,4.6719,4.015;-6.2435,5.0471,3.4303;-4.8742,5.084,5.1204;-3.2309,3.2265,4.0025;-2.4339,2.2767,3.3697;-4.2278,1.8736,.4926;-2.9708,3.6233,4.9748;-1.531,1.9246,3.8543; 0.000000 1.761781 0.000000 2.267445 0.971235 0.000000 1.763545 2.800027 3.288933 0.000000 2.262778 3.310631 3.552189 0.971301 0.000000 1.639860 2.847365 2.826558 2.838672 2.796810 0.000000 1.906713 2.829566 3.653119 2.833966 3.640836 3.092126 0.000000 2.864384 4.059586 4.887397 3.110340 3.885542 3.902151 1.399795 0.000000 4.170180 5.168164 6.043022 4.453109 5.250243 5.164211 2.416588 1.391784 0.000000 5.027272 6.130546 7.001693 5.050297 5.783486 5.953768 3.407339 2.163143 1.081955 0.000000 4.658348 5.300683 6.178784 5.295823 6.152388 5.665108 2.752046 2.391747 1.393017 2.150820 0.000000 6.130669 6.712730 7.594643 6.705945 7.564971 7.097550 4.224416 3.735387 2.464704 2.666547 1.472371 0.000000 6.793132 7.556183 8.454931 7.134296 7.953641 7.734934 4.923006 4.110734 2.720304 2.403310 2.319982 1.231207 0.000000 6.797193 7.145082 7.992850 7.552292 8.432928 7.744230 4.922947 4.710651 3.566518 3.888816 2.320127 1.231309 2.175499 0.000000 4.177144 4.465438 5.290748 5.172145 6.033654 5.175897 2.416007 2.807546 2.444770 3.416613 1.392748 2.464539 3.566177 2.720398 0.000000 2.874379 3.121992 3.924897 4.069570 4.888009 3.916976 1.399035 2.432252 2.808051 3.889746 2.392041 3.735674 4.710808 4.111115 1.392052 0.000000 2.971157 4.393355 5.143588 2.692967 3.323332 3.870780 2.160763 1.083983 2.146453 2.493574 3.377818 4.608349 4.771181 5.669338 3.891470 3.414400 0.000000 5.037106 5.067807 5.834030 6.137016 6.998429 5.971365 3.406390 3.889184 3.416733 4.296148 2.150733 2.666703 3.888847 2.403714 1.081892 2.162884 4.973098 0.000000 2.988615 2.717262 3.382099 4.412490 5.161545 3.895739 2.159905 3.414252 3.891577 4.973268 3.377579 4.608077 5.668979 4.770962 2.146301 1.083546 4.310032 2.492828 0.000000 1.9283070 0.2752244 0.2567956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7362,.451,1.2597;-.1192,.9588,1.7415;.4525,.1748,1.7799;-1.8858,.9249,-.4312;-1.7991,.1291,-.9811;-2.0169,-1.1454,1.5084;-2.8001,1.7895,2.104;-3.9618,2.2474,1.4718;-4.7651,3.1959,2.098;-5.6664,3.5692,1.6301;-4.381,3.6659,3.3518;-5.226,4.6703,4.0182;-6.2411,5.0486,3.434;-4.8735,5.079,5.1253;-3.2287,3.2261,3.999;-2.4331,2.2775,3.363;-4.2355,1.8754,.4914;-2.966,3.6219,4.9711;-1.527,1.9281,3.844; 0.000000 1.761989 0.000000 2.266545 0.971060 0.000000 1.762481 2.800489 3.304443 0.000000 2.264715 3.304985 3.562976 0.971178 0.000000 1.639791 2.843012 2.813199 2.839952 2.805228 0.000000 1.906905 2.829916 3.645739 2.830374 3.643771 3.095435 0.000000 2.867962 4.061846 4.886344 3.111323 3.896319 3.910847 1.399628 0.000000 4.172688 5.168752 6.037504 4.454729 5.261479 5.171742 2.416473 1.391776 0.000000 5.030585 6.131730 6.998952 5.053158 5.797311 5.963286 3.407028 2.162857 1.081947 0.000000 4.659107 5.299469 6.166146 5.296248 6.160286 5.668821 2.752649 2.392099 1.393002 2.150761 0.000000 6.131111 6.711037 7.580558 6.706908 7.573613 7.100691 4.224716 3.735367 2.464497 2.666398 1.472067 0.000000 6.794050 7.554363 8.443570 7.135343 7.964022 7.740591 4.922493 4.109981 2.719539 2.402671 2.319149 1.230818 0.000000 6.797290 7.143452 7.975487 7.553642 8.440454 7.744955 4.924175 4.711363 3.566864 3.889059 2.320493 1.231623 2.175322 0.000000 4.175250 4.461631 5.271271 5.169749 6.036326 5.175111 2.416320 2.807527 2.444501 3.416449 1.392920 2.464797 3.565846 2.721532 0.000000 2.871477 3.118035 3.905636 4.065100 4.887598 3.915177 1.399180 2.431934 2.807498 3.889189 2.392124 3.735672 4.710090 4.112114 1.391934 0.000000 2.977542 4.398506 5.150687 2.697346 3.339723 3.883502 2.160709 1.083809 2.146032 2.492632 3.377744 4.607778 4.769759 5.669528 3.891288 3.414186 0.000000 5.034023 5.062287 5.809684 6.134002 6.999306 5.968077 3.406649 3.889208 3.416619 4.296220 2.150935 2.667345 3.889035 2.405253 1.081928 2.162759 4.972958 0.000000 2.983985 2.709599 3.354542 4.406010 5.156770 3.891174 2.160429 3.414315 3.891205 4.972884 3.377547 4.607900 5.668200 4.771644 2.145866 1.083746 4.310370 2.492001 0.000000 1.9291853 0.2751863 0.2567377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7377,.4507,1.2582;-.1214,.9532,1.7481;.4439,.1652,1.7974;-1.8816,.9302,-.4313;-1.7858,.1382,-.9849;-2.0183,-1.1465,1.5016;-2.8018,1.7899,2.1009;-3.9662,2.2452,1.4722;-4.7687,3.1935,2.0997;-5.6719,3.5648,1.6341;-4.3811,3.6659,3.3516;-5.2252,4.6698,4.0198;-6.2427,5.0476,3.4385;-4.8696,5.0786,5.1252;-3.2257,3.2288,3.9953;-2.4309,2.2806,3.3578;-4.2431,1.8714,.4933;-2.9602,3.6265,4.9659;-1.5218,1.9344,3.8355; 0.000000 1.762048 0.000000 2.265291 0.971014 0.000000 1.762110 2.801507 3.310587 0.000000 2.265327 3.302102 3.565597 0.971112 0.000000 1.639799 2.840268 2.805356 2.840296 2.808383 0.000000 1.906754 2.829981 3.642237 2.828043 3.644564 3.097620 0.000000 2.869132 4.065439 4.886801 3.114129 3.902668 3.911312 1.399485 0.000000 4.173428 5.171043 6.035945 4.456838 5.267564 5.172773 2.416372 1.391784 0.000000 5.031595 6.135305 6.999088 5.057026 5.805434 5.963482 3.406796 2.162695 1.081918 0.000000 4.659036 5.298560 6.160404 5.295377 6.163204 5.671316 2.752751 2.392192 1.393013 2.150830 0.000000 6.131026 6.709904 7.574250 6.706431 7.577087 7.103147 4.224811 3.735547 2.464687 2.666835 1.472060 0.000000 6.795579 7.555947 8.440492 7.137719 7.970743 7.743651 4.923618 4.111266 2.720820 2.404177 2.320016 1.231289 0.000000 6.795570 7.139309 7.965523 7.550613 8.441051 7.746778 4.923206 4.710536 3.566158 3.888811 2.319553 1.231040 2.175196 0.000000 4.174189 4.457085 5.261471 5.165761 6.035595 5.178802 2.416403 2.807509 2.444423 3.416427 1.392927 2.464712 3.566545 2.720416 0.000000 2.870054 3.112404 3.895429 4.059851 4.885226 3.919256 1.399288 2.431853 2.807355 3.889021 2.392108 3.735580 4.710921 4.110950 1.391882 0.000000 2.979982 4.405215 5.155523 2.705066 3.350736 3.882500 2.160691 1.083769 2.145846 2.492131 3.377680 4.607789 4.770818 5.668610 3.891232 3.414195 0.000000 5.032550 5.055630 5.797211 6.128814 6.997101 5.972398 3.406757 3.889213 3.416575 4.296269 2.150937 2.667183 3.889437 2.404174 1.081950 2.162734 4.972923 0.000000 2.981634 2.698331 3.338821 4.398078 5.150968 3.896809 2.160525 3.414241 3.891099 4.972749 3.377570 4.607816 5.668984 4.770515 2.145862 1.083793 4.310417 2.491999 0.000000 1.9297991 0.2751942 0.2567217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.738,.4507,1.2582;-.122,.9516,1.7507;.4426,.1628,1.7981;-1.8799,.9321,-.431;-1.7835,.1407,-.9853;-2.0186,-1.1468,1.4992;-2.8022,1.7897,2.1008;-3.9671,2.2443,1.4726;-4.7694,3.1928,2.1002;-5.6731,3.5636,1.6351;-4.3811,3.6659,3.3515;-5.2251,4.67,4.0198;-6.243,5.0468,3.4388;-4.8688,5.08,5.1246;-3.2252,3.2295,3.9948;-2.4306,2.2811,3.3573;-4.2446,1.87,.4941;-2.9591,3.6278,4.965;-1.5211,1.9352,3.8344; 0.000000 1.762097 0.000000 2.264874 0.971154 0.000000 1.762159 2.801924 3.309835 0.000000 2.265210 3.302091 3.564144 0.971022 0.000000 1.639770 2.839617 2.803956 2.840198 2.808082 0.000000 1.906690 2.829917 3.642425 2.827770 3.644331 3.098239 0.000000 2.869125 4.066152 4.887179 3.114817 3.903183 3.911128 1.399431 0.000000 4.173406 5.171439 6.036345 4.457218 5.267951 5.173004 2.416323 1.391805 0.000000 5.031605 6.136042 6.999587 5.057813 5.806175 5.963364 3.406742 2.162708 1.081914 0.000000 4.658898 5.298117 6.160605 5.294988 6.162993 5.672245 2.752671 2.392175 1.392993 2.150824 0.000000 6.130943 6.709457 7.574538 6.706051 7.576918 7.104227 4.224782 3.735549 2.464652 2.666768 1.472112 0.000000 6.795166 7.555630 8.440572 7.137411 7.970571 7.743934 4.923228 4.110907 2.720438 2.403795 2.319766 1.231117 0.000000 6.795724 7.138595 7.965941 7.550066 8.440800 7.748602 4.923447 4.710770 3.566323 3.888895 2.319810 1.231168 2.175198 0.000000 4.174057 4.455902 5.261516 5.164854 6.034956 5.180362 2.416418 2.807554 2.444445 3.416440 1.392915 2.464754 3.566317 2.720697 0.000000 2.869904 3.111017 3.895367 4.058839 4.884462 3.920826 1.399339 2.431889 2.807369 3.889029 2.392062 3.735600 4.710630 4.111223 1.391876 0.000000 2.980089 4.406621 5.156037 2.706842 3.352025 3.881496 2.160681 1.083786 2.145871 2.492144 3.377676 4.607782 4.770450 5.668827 3.891293 3.414259 0.000000 5.032408 5.053980 5.797164 6.127614 6.996223 5.974337 3.406788 3.889254 3.416587 4.296269 2.150936 2.667233 3.889286 2.404442 1.081947 2.162739 4.972980 0.000000 2.981270 2.695698 3.338315 4.396468 5.149631 3.898695 2.160477 3.414189 3.891089 4.972735 3.377570 4.607922 5.668774 4.770909 2.145934 1.083769 4.310373 2.492148 0.000000 1.9299930 0.2751995 0.2567191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7379,.4507,1.2584;-.1219,.9525,1.7502;.4433,.1641,1.796;-1.8809,.9314,-.4309;-1.7843,.1396,-.9848;-2.0173,-1.1469,1.5001;-2.8023,1.7896,2.1011;-3.9669,2.2446,1.4725;-4.7691,3.1931,2.1;-5.6726,3.5643,1.6346;-4.3811,3.6659,3.3515;-5.225,4.6702,4.0196;-6.2427,5.0474,3.4385;-4.8689,5.08,5.1246;-3.2256,3.2291,3.9952;-2.4311,2.2805,3.3578;-4.2441,1.8705,.4938;-2.9598,3.6271,4.9655;-1.5219,1.9342,3.8352; 0.000000 1.762155 0.000000 2.264646 0.971100 0.000000 1.762187 2.802070 3.308996 0.000000 2.265167 3.302203 3.563099 0.971063 0.000000 1.639785 2.839499 2.803688 2.840198 2.807899 0.000000 1.906684 2.829926 3.642623 2.827788 3.644318 3.098413 0.000000 2.869159 4.065791 4.886948 3.114331 3.902925 3.912000 1.399410 0.000000 4.173437 5.171081 6.036270 4.456841 5.267757 5.173829 2.416309 1.391819 0.000000 5.031655 6.135566 6.999335 5.057258 5.805887 5.964449 3.406726 2.162720 1.081912 0.000000 4.658855 5.297916 6.160880 5.294879 6.162926 5.672591 2.752627 2.392158 1.392977 2.150821 0.000000 6.130936 6.709240 7.574865 6.705950 7.576878 7.104670 4.224774 3.735570 2.464662 2.666783 1.472147 0.000000 6.795269 7.555374 8.440773 7.137232 7.970531 7.744736 4.923302 4.111012 2.720530 2.403882 2.319871 1.231166 0.000000 6.795609 7.138406 7.966413 7.550027 8.440755 7.748703 4.923356 4.710713 3.566267 3.888860 2.319770 1.231126 2.175206 0.000000 4.174001 4.456020 5.262208 5.165081 6.035076 5.180188 2.416415 2.807570 2.444460 3.416455 1.392915 2.464761 3.566396 2.720616 0.000000 2.869838 3.111347 3.896152 4.059206 4.884644 3.920381 1.399365 2.431916 2.807394 3.889053 2.392049 3.735608 4.710720 4.111137 1.391871 0.000000 2.980141 4.406091 5.155432 2.705892 3.351514 3.882770 2.160658 1.083793 2.145907 2.492188 3.377678 4.607827 4.770583 5.668794 3.891316 3.414283 0.000000 5.032351 5.054251 5.798127 6.127980 6.996429 5.973930 3.406797 3.889266 3.416587 4.296265 2.150930 2.667207 3.889316 2.404338 1.081944 2.162744 4.973000 0.000000 2.981128 2.696510 3.339631 4.397083 5.149932 3.897566 2.160483 3.414190 3.891104 4.972749 3.377567 4.607941 5.668867 4.770846 2.145947 1.083758 4.310363 2.492194 0.000000 1.9300308 0.2751984 0.2567163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7378,.4508,1.2585;-.1217,.9528,1.7498;.4435,.1644,1.7954;-1.8811,.9312,-.4309;-1.7849,.1393,-.9847;-2.017,-1.1468,1.5004;-2.8022,1.7895,2.1012;-3.9667,2.2447,1.4725;-4.769,3.1932,2.0999;-5.6724,3.5645,1.6344;-4.3811,3.6659,3.3515;-5.225,4.6703,4.0196;-6.2427,5.0475,3.4383;-4.869,5.08,5.1246;-3.2258,3.2289,3.9953;-2.4312,2.2804,3.358;-4.2438,1.8707,.4937;-2.9601,3.6269,4.9657;-1.5221,1.9338,3.8356; 0.000000 1.762183 0.000000 2.264635 0.971114 0.000000 1.762208 2.802085 3.308871 0.000000 2.265142 3.302338 3.563088 0.971064 0.000000 1.639785 2.839520 2.803687 2.840205 2.807782 0.000000 1.906691 2.830031 3.642742 2.827857 3.644261 3.098369 0.000000 2.869110 4.065720 4.886909 3.114130 3.902595 3.912089 1.399413 0.000000 4.173405 5.171067 6.036312 4.456669 5.267437 5.173905 2.416307 1.391821 0.000000 5.031615 6.135494 6.999315 5.057004 5.805474 5.964580 3.406730 2.162730 1.081913 0.000000 4.658841 5.298031 6.161071 5.294837 6.162740 5.672568 2.752603 2.392149 1.392972 2.150818 0.000000 6.130928 6.709359 7.575078 6.705890 7.576670 7.104667 4.224755 3.735564 2.464656 2.666771 1.472152 0.000000 6.795221 7.555400 8.440885 7.137066 7.970203 7.744757 4.923265 4.110984 2.720499 2.403844 2.319857 1.231159 0.000000 6.795637 7.138621 7.966739 7.550059 8.440650 7.748674 4.923354 4.710728 3.566282 3.888867 2.319794 1.231143 2.175221 0.000000 4.174035 4.456304 5.262563 5.165209 6.035075 5.180075 2.416406 2.807579 2.444470 3.416463 1.392915 2.464756 3.566379 2.720622 0.000000 2.869888 3.111693 3.896524 4.059413 4.884731 3.920215 1.399363 2.431930 2.807407 3.889067 2.392043 3.735603 4.710701 4.111144 1.391871 0.000000 2.980052 4.405880 5.155232 2.705476 3.350979 3.882949 2.160665 1.083796 2.145917 2.492209 3.377676 4.607829 4.770563 5.668816 3.891328 3.414297 0.000000 5.032408 5.054630 5.798597 6.128170 6.996500 5.973779 3.406792 3.889273 3.416590 4.296262 2.150928 2.667194 3.889295 2.404329 1.081943 2.162748 4.973010 0.000000 2.981203 2.697100 3.340216 4.397426 5.150175 3.897254 2.160476 3.414195 3.891111 4.972757 3.377562 4.607938 5.668849 4.770855 2.145948 1.083751 4.310367 2.492209 0.000000 1.9300091 0.2751980 0.2567159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7378,.4508,1.2585;-.1217,.9528,1.7498;.4435,.1644,1.7955;-1.8811,.9312,-.4309;-1.785,.1393,-.9847;-2.017,-1.1468,1.5004;-2.8022,1.7895,2.1012;-3.9667,2.2447,1.4725;-4.769,3.1932,2.0999;-5.6724,3.5645,1.6344;-4.3811,3.6659,3.3515;-5.225,4.6703,4.0196;-6.2427,5.0475,3.4383;-4.869,5.08,5.1246;-3.2258,3.2289,3.9953;-2.4312,2.2804,3.358;-4.2438,1.8707,.4937;-2.9601,3.6269,4.9657;-1.5221,1.9339,3.8356; 0.000000 1.762190 0.000000 2.264628 0.971110 0.000000 1.762207 2.802084 3.308907 0.000000 2.265142 3.302334 3.563127 0.971066 0.000000 1.639785 2.839524 2.803657 2.840208 2.807788 0.000000 1.906693 2.830055 3.642729 2.827857 3.644262 3.098362 0.000000 2.869104 4.065741 4.886902 3.114123 3.902584 3.912069 1.399413 0.000000 4.173402 5.171094 6.036305 4.456659 5.267425 5.173888 2.416307 1.391822 0.000000 5.031610 6.135519 6.999312 5.056993 5.805459 5.964559 3.406731 2.162731 1.081913 0.000000 4.658842 5.298065 6.161060 5.294829 6.162732 5.672557 2.752602 2.392148 1.392971 2.150817 0.000000 6.130930 6.709397 7.575070 6.705882 7.576660 7.104655 4.224754 3.735564 2.464654 2.666768 1.472153 0.000000 6.795217 7.555434 8.440877 7.137053 7.970187 7.744735 4.923262 4.110980 2.720494 2.403837 2.319857 1.231159 0.000000 6.795646 7.138667 7.966734 7.550057 8.440647 7.748671 4.923357 4.710731 3.566283 3.888865 2.319798 1.231144 2.175221 0.000000 4.174042 4.456343 5.262549 5.165206 6.035074 5.180073 2.416405 2.807580 2.444471 3.416463 1.392916 2.464758 3.566379 2.720628 0.000000 2.869896 3.111727 3.896504 4.059412 4.884733 3.920218 1.399362 2.431930 2.807408 3.889068 2.392044 3.735605 4.710701 4.111151 1.391873 0.000000 2.980039 4.405891 5.155227 2.705465 3.350962 3.882918 2.160664 1.083796 2.145918 2.492213 3.377676 4.607828 4.770559 5.668819 3.891329 3.414296 0.000000 5.032416 5.054672 5.798583 6.128169 6.996502 5.973781 3.406791 3.889274 3.416590 4.296261 2.150928 2.667195 3.889296 2.404334 1.081942 2.162749 4.973009 0.000000 2.981216 2.697139 3.340193 4.397431 5.150185 3.897267 2.160475 3.414195 3.891111 4.972758 3.377561 4.607939 5.668849 4.770861 2.145948 1.083751 4.310366 2.492209 0.000000 1.9300053 0.2751977 0.2567157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7378,.4508,1.2585;-.1217,.9528,1.7498;.4435,.1644,1.7955;-1.8811,.9312,-.4309;-1.785,.1393,-.9847;-2.017,-1.1468,1.5004;-2.8022,1.7895,2.1012;-3.9667,2.2447,1.4725;-4.769,3.1932,2.0999;-5.6724,3.5645,1.6344;-4.3811,3.6659,3.3515;-5.225,4.6703,4.0196;-6.2427,5.0475,3.4383;-4.869,5.08,5.1246;-3.2258,3.2289,3.9953;-2.4312,2.2804,3.358;-4.2438,1.8707,.4937;-2.9601,3.6269,4.9657;-1.5221,1.9339,3.8356; 0.000000 1.762190 0.000000 2.264628 0.971110 0.000000 1.762207 2.802084 3.308907 0.000000 2.265142 3.302334 3.563127 0.971066 0.000000 1.639785 2.839524 2.803657 2.840208 2.807788 0.000000 1.906693 2.830055 3.642729 2.827857 3.644262 3.098362 0.000000 2.869104 4.065741 4.886902 3.114123 3.902584 3.912069 1.399413 0.000000 4.173402 5.171094 6.036305 4.456659 5.267425 5.173888 2.416307 1.391822 0.000000 5.031610 6.135519 6.999312 5.056993 5.805459 5.964559 3.406731 2.162731 1.081913 0.000000 4.658842 5.298065 6.161060 5.294829 6.162732 5.672557 2.752602 2.392148 1.392971 2.150817 0.000000 6.130930 6.709397 7.575070 6.705882 7.576660 7.104655 4.224754 3.735564 2.464654 2.666768 1.472153 0.000000 6.795217 7.555434 8.440877 7.137053 7.970187 7.744735 4.923262 4.110980 2.720494 2.403837 2.319857 1.231159 0.000000 6.795646 7.138667 7.966734 7.550057 8.440647 7.748671 4.923357 4.710731 3.566283 3.888865 2.319798 1.231144 2.175221 0.000000 4.174042 4.456343 5.262549 5.165206 6.035074 5.180073 2.416405 2.807580 2.444471 3.416463 1.392916 2.464758 3.566379 2.720628 0.000000 2.869896 3.111727 3.896504 4.059412 4.884733 3.920218 1.399362 2.431930 2.807408 3.889068 2.392044 3.735605 4.710701 4.111151 1.391873 0.000000 2.980039 4.405891 5.155227 2.705465 3.350962 3.882918 2.160664 1.083796 2.145918 2.492213 3.377676 4.607828 4.770559 5.668819 3.891329 3.414296 0.000000 5.032416 5.054672 5.798583 6.128169 6.996502 5.973781 3.406791 3.889274 3.416590 4.296261 2.150928 2.667195 3.889296 2.404334 1.081942 2.162749 4.973009 0.000000 2.981216 2.697139 3.340193 4.397431 5.150185 3.897267 2.160475 3.414195 3.891111 4.972758 3.377561 4.607939 5.668849 4.770861 2.145948 1.083751 4.310366 2.492209 0.000000 1.9300053 0.2751977 0.2567157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 8 1 8 1 8 6 6 6 1 6 7 8 8 6 6 1 1 1 -0.092742739 -0.096811155 0.031997066 0.114070476 -0.027059900 -0.022466996 -0.051989947 0.054250861 0.032551271 -0.069675284 0.008916252 -0.076977049 0.082289222 0.006041489 0.024353197 0.011952887 0.037832959 -0.002005688 0.016779729 0.002920839 -0.005794495 0.007092094 0.047562358 0.118060215 -0.045574603 0.005423959 -0.052469958 0.025587047 -0.011054874 0.016481977 -0.017044909 0.024478675 0.030867975 -0.065981301 0.062704515 0.041863990 0.124828555 -0.047904534 0.071079325 -0.019246591 -0.051000346 -0.142156952 -0.023616488 -0.029245464 -0.084667033 -0.100206325 0.045683160 -0.041683128 -0.025258683 -0.030981481 -0.109952304 0.022561119 0.037153818 0.105662544 0.106175743 -0.038911131 0.065256044 0.142156952 0.060189446 4 -2896.81413657 PT74817.800S 2026-01-23T16:49:08.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 As O H O H O C C C H C N O O C C H H H 1.103824 -0.597031 0.411150 -0.622413 0.392623 -0.705735 0.013063 -0.059375 -0.098738 0.165301 0.303128 0.122024 -0.338954 -0.338932 -0.033032 -0.073874 0.105191 0.129503 0.122278 -0.00000 -19.19791 -19.19789 -19.18570 -19.18567 -19.12468 -14.58832 -10.26841 -10.24372 -10.23086 -10.23083 -10.23015 -10.23015 -7.00071 -5.15397 -5.15273 -5.14996 -1.74695 -1.74604 -1.74367 -1.74203 -1.74191 -1.24037 -1.06673 -1.04811 -1.01531 -0.93195 -0.90405 -0.82453 -0.78547 -0.72462 -0.64696 -0.64079 -0.59884 -0.57343 -0.54627 -0.53247 -0.52011 -0.50348 -0.48314 -0.47561 -0.47025 -0.45683 -0.41337 -0.41293 -0.40152 -0.38212 -0.36166 -0.35067 -0.33521 -0.32685 -0.32549 -0.30758 -0.30286 -0.28811 -0.28602 -0.28271 -0.10766 -0.03658 -0.02562 0.00062 0.04837 0.07195 0.09013 0.11478 0.11996 0.12427 0.13603 0.14810 0.16472 0.18074 0.19368 0.24930 0.25703 0.26075 0.27748 0.27827 0.32882 0.35191 0.35855 0.39425 0.40503 0.44126 0.47962 0.48542 0.49749 0.50819 0.52923 0.55656 0.56214 0.56285 0.58307 0.58670 0.60360 0.62157 0.64867 0.67837 0.68769 0.69898 0.70517 0.72772 0.74345 0.75052 0.78630 0.79033 0.79280 0.80278 0.80759 0.81846 0.83255 0.83543 0.86186 0.90307 0.91264 0.92966 0.93494 0.94191 0.95718 0.96833 0.97950 0.98257 0.99688 1.03462 1.06017 1.06548 1.08679 1.09523 1.10145 1.12866 1.15364 1.16405 1.21115 1.21221 1.21645 1.24386 1.25580 1.32666 1.33978 1.34995 1.35847 1.36810 1.39643 1.40241 1.40669 1.42104 1.44169 1.47248 1.52804 1.56390 1.56551 1.61606 1.65295 1.67464 1.68908 1.69825 1.75546 1.75866 1.76000 1.76999 1.78917 1.79376 1.81184 1.83321 1.87727 1.87755 1.90282 1.91069 1.92335 1.94417 1.97766 1.98304 2.00515 2.02886 2.05035 2.07279 2.09145 2.09447 2.11622 2.12391 2.18400 2.23795 2.23982 2.25937 2.31430 2.33085 2.34912 2.35564 2.37351 2.38791 2.39132 2.39728 2.45085 2.46661 2.49544 2.50507 2.56787 2.56896 2.57345 2.57887 2.61607 2.63462 2.66239 2.66548 2.67465 2.69051 2.69454 2.75067 2.76946 2.78680 2.87331 2.87550 2.99336 3.02814 3.03670 3.18010 3.23341 3.32016 3.32528 3.36063 3.37636 3.50248 3.71246 3.75547 3.81668 3.84792 3.90227 3.96838 4.05362 4.11178 4.12723 4.17591 4.38655 4.40382 4.75946 7.14819 63.19818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 As O H O H O C C C H C N O O C C H H H 1.096780 -0.601357 0.360040 -0.601433 0.359977 -0.659047 -0.013858 -0.112131 -0.080640 0.157077 0.260210 0.396905 -0.410273 -0.410209 -0.080589 -0.111842 0.146662 0.157076 0.146653 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9548 -1.2853 -2.3467 3.9862 -101.8866 -111.1290 -91.4294 14.3976 21.2215 -10.9745 -0.4049 -9.6473 10.0522 14.3976 21.2215 -10.9745 919.0157 -688.1660 -642.5860 417.1910 -318.3785 -326.1245 355.0388 -264.3853 -317.1055 105.4743 -7290.2224 -4991.9857 -4182.3608 3344.2602 3011.3638 3271.3361 -2513.8891 2674.3385 -2265.6701 -2749.3499 -2312.1045 -1946.7972 -1360.6865 1489.5914 1375.6016 0 -2896.8141366 7.196E-9 1.071E-6 -0.3010523,-7.172539,7.4735913,10.7042346,15.7777011,-8.1592576 C01 [X(C6H6As1N1O5)] 1.1624973 -0.5056853 -0.9232701 -0.000000791 -0.000000179 -0.000000893 0.000001266 0.000002560 -0.000000530 0.000001249 0.000001364 -0.000000686 -0.000000485 -0.000001887 0.000000650 -0.000000650 -0.000000827 0.000000812 0.000001782 0.000000201 0.000001815 0.000000551 0.000000304 0.000001164 -0.000000708 -0.000001133 -0.000000233 -0.000000787 -0.000001657 0.000000431 -0.000001162 -0.000002092 0.000000597 -0.000000296 0.000000080 -0.000000104 -0.000000463 -0.000000458 -0.000000131 -0.000001208 -0.000001064 0.000000032 -0.000000240 0.000000671 -0.000001140 0.000000440 0.000001201 -0.000000367 0.000000332 0.000000638 -0.000001047 -0.000000682 -0.000001863 0.000001267 0.000000623 0.000001830 -0.000001042 0.000001229 0.000002314 -0.000000595 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7378,.4508,1.2585;-.1217,.9528,1.7498;.4435,.1644,1.7955;-1.8811,.9312,-.4309;-1.785,.1393,-.9847;-2.017,-1.1468,1.5004;-2.8022,1.7895,2.1012;-3.9667,2.2447,1.4725;-4.769,3.1932,2.0999;-5.6724,3.5645,1.6344;-4.3811,3.6659,3.3515;-5.225,4.6703,4.0196;-6.2427,5.0475,3.4383;-4.869,5.08,5.1246;-3.2258,3.2289,3.9953;-2.4312,2.2804,3.358;-4.2438,1.8707,.4937;-2.9601,3.6269,4.9657;-1.5221,1.9339,3.8356; Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7378,.4508,1.2585;-.1217,.9528,1.7498;.4435,.1644,1.7955;-1.8811,.9312,-.4309;-1.785,.1393,-.9847;-2.017,-1.1468,1.5004;-2.8022,1.7895,2.1012;-3.9667,2.2447,1.4725;-4.769,3.1932,2.0999;-5.6724,3.5645,1.6344;-4.3811,3.6659,3.3515;-5.225,4.6703,4.0196;-6.2427,5.0475,3.4383;-4.869,5.08,5.1246;-3.2258,3.2289,3.9953;-2.4312,2.2804,3.358;-4.2438,1.8707,.4937;-2.9601,3.6269,4.9657;-1.5221,1.9339,3.8356; NEW-compound opt 6-31G** 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 1 1 1 1 2 4 7 7 8 8 9 9 11 11 12 12 15 15 16 2 4 6 7 3 5 8 16 9 17 10 11 12 15 13 14 16 18 19 1.7622 1.7622 1.6398 1.9067 0.9711 0.9711 1.3994 1.3994 1.3918 1.0838 1.0819 1.393 1.4722 1.3929 1.2312 1.2311 1.3919 1.0819 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 6 1 1 1 1 8 7 7 9 8 8 10 9 9 12 11 11 13 11 11 16 7 7 15 1 1 1 1 1 1 2 4 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 4 6 7 6 7 7 3 5 8 16 16 9 17 17 10 11 11 12 15 15 13 14 14 16 18 18 15 19 19 105.3206 113.1138 100.8802 113.1549 100.7716 121.5884 108.3972 108.4395 119.6247 119.6838 120.6683 119.9198 120.4114 119.6657 121.4132 118.4099 120.1765 118.658 122.6721 118.6698 117.9455 117.9417 124.1128 118.4018 120.1895 121.4083 119.928 120.4014 119.6678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 6 7 2 6 7 2 2 4 4 6 6 1 1 16 16 1 1 8 8 7 7 17 17 8 8 10 10 9 9 15 15 9 9 12 12 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 2 2 2 4 4 4 7 7 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 3 3 3 5 5 5 8 16 8 16 8 16 9 17 9 17 15 19 15 19 10 11 10 11 12 15 12 15 13 14 13 14 16 18 16 18 7 19 7 19 -104.5815 19.4896 150.9419 103.7114 -20.3338 -151.7318 145.3744 -36.3662 37.2881 -144.4526 -88.6478 89.6115 178.1258 -2.5102 -0.1161 179.248 -178.1085 2.5058 0.1323 -179.2533 179.7783 0.0104 0.4095 -179.3584 179.9422 0.0815 0.1714 -179.6894 0.1031 -179.9192 179.9696 -0.0527 -0.0656 179.7072 -179.9264 -0.1536 -0.042 179.3481 -179.8118 -0.4217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00199 0.00247 0.00267 0.01500 0.01766 0.01867 0.02042 0.02154 0.02376 0.02753 0.02827 0.03004 0.05954 0.06726 0.07280 0.10351 0.10765 0.10792 0.11125 0.11171 0.12107 0.12741 0.13415 0.13846 0.15510 0.16620 0.17353 0.18226 0.21526 0.22887 0.24414 0.28345 0.29073 0.30408 0.34530 0.36635 0.36670 0.36895 0.38165 0.38804 0.42637 0.44504 0.47321 0.47352 0.48216 0.51581 0.51616 0.51678 0.59327 0.77765 Angle between quadratic step and forces= 67.55 degrees. 1 2 0.00000511 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 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 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 3.33006 3.33009 3.09875 3.60313 1.83513 1.83505 2.64451 2.64441 2.63016 2.04808 2.04452 2.63233 2.78197 2.63223 2.32655 2.32653 2.63026 2.04457 2.04799 1.83819 1.97421 1.76069 1.97492 1.75880 2.12212 1.89189 1.89263 2.08784 2.08888 2.10606 2.09300 2.10157 2.08856 2.11906 2.06664 2.09748 2.07097 2.14103 2.07118 2.05854 2.05847 2.16618 2.06650 2.09770 2.11897 2.09314 2.10140 2.08860 -1.82529 0.34016 2.63443 1.81010 -0.35489 -2.64822 2.53726 -0.63471 0.65080 -2.52117 -1.54720 1.56402 3.10888 -0.04381 -0.00203 3.12847 -3.10858 0.04374 0.00231 -3.12856 3.13772 0.00018 0.00715 -3.13039 3.14058 0.00142 0.00299 -3.13617 0.00180 -3.14018 3.14106 -0.00092 -0.00114 3.13648 -3.14031 -0.00268 -0.00073 3.13022 -3.13831 -0.00736 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -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 3.33006 3.33008 3.09875 3.60313 1.83513 1.83505 2.64451 2.64441 2.63016 2.04808 2.04452 2.63233 2.78197 2.63223 2.32655 2.32653 2.63026 2.04457 2.04799 1.83819 1.97421 1.76069 1.97493 1.75880 2.12212 1.89188 1.89263 2.08784 2.08888 2.10606 2.09300 2.10157 2.08856 2.11906 2.06664 2.09748 2.07097 2.14103 2.07118 2.05854 2.05847 2.16618 2.06650 2.09770 2.11897 2.09314 2.10140 2.08860 -1.82530 0.34015 2.63442 1.81010 -0.35489 -2.64822 2.53727 -0.63471 0.65080 -2.52117 -1.54720 1.56401 3.10888 -0.04381 -0.00203 3.12847 -3.10858 0.04374 0.00231 -3.12856 3.13772 0.00018 0.00714 -3.13039 3.14058 0.00142 0.00299 -3.13617 0.00179 -3.14019 3.14105 -0.00093 -0.00115 3.13648 -3.14031 -0.00268 -0.00073 3.13021 -3.13831 -0.00736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000020 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.270292e-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 1 1 1 1 2 4 7 7 8 8 9 9 11 11 12 12 15 15 16 2 4 6 7 3 5 8 16 9 17 10 11 12 15 13 14 16 18 19 1.7622 1.7622 1.6398 1.9067 0.9711 0.9711 1.3994 1.3994 1.3918 1.0838 1.0819 1.393 1.4722 1.3929 1.2312 1.2311 1.3919 1.0819 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 6 1 1 1 1 8 7 7 9 8 8 10 9 9 12 11 11 13 11 11 16 7 7 15 1 1 1 1 1 1 2 4 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 4 6 7 6 7 7 3 5 8 16 16 9 17 17 10 11 11 12 15 15 13 14 14 16 18 18 15 19 19 105.3206 113.1138 100.8802 113.1549 100.7716 121.5884 108.3972 108.4395 119.6247 119.6838 120.6683 119.9198 120.4114 119.6657 121.4132 118.4099 120.1765 118.658 122.6721 118.6698 117.9455 117.9417 124.1128 118.4018 120.1895 121.4083 119.928 120.4014 119.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 7 2 6 7 2 2 4 4 6 6 1 1 16 16 1 1 8 8 7 7 17 17 8 8 10 10 9 9 15 15 9 9 12 12 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 2 2 2 4 4 4 7 7 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 3 3 3 5 5 5 8 16 8 16 8 16 9 17 9 17 15 19 15 19 10 11 10 11 12 15 12 15 13 14 13 14 16 18 16 18 7 19 7 -104.5815 19.4896 150.9419 103.7114 -20.3338 -151.7318 145.3744 -36.3662 37.2881 -144.4526 -88.6478 89.6115 178.1258 -2.5102 -0.1161 179.248 -178.1085 2.5058 0.1323 -179.2533 179.7783 0.0104 0.4095 -179.3584 179.9422 0.0815 0.1714 -179.6894 0.1031 -179.9192 179.9696 -0.0527 -0.0656 179.7072 -179.9264 -0.1536 -0.042 179.3481 -179.8118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 19 19 19 1.00e+00 60 F 0.000000 1.762190 0.000000 2.264628 0.971110 0.000000 1.762207 2.802084 3.308907 0.000000 2.265142 3.302334 3.563127 0.971066 0.000000 1.639785 2.839524 2.803657 2.840208 2.807788 0.000000 1.906693 2.830055 3.642729 2.827857 3.644262 3.098362 0.000000 2.869104 4.065741 4.886902 3.114123 3.902584 3.912069 1.399413 0.000000 4.173402 5.171094 6.036305 4.456659 5.267425 5.173888 2.416307 1.391822 0.000000 5.031610 6.135519 6.999312 5.056993 5.805459 5.964559 3.406731 2.162731 1.081913 0.000000 4.658842 5.298065 6.161060 5.294829 6.162732 5.672557 2.752602 2.392148 1.392971 2.150817 0.000000 6.130930 6.709397 7.575070 6.705882 7.576660 7.104655 4.224754 3.735564 2.464654 2.666768 1.472153 0.000000 6.795217 7.555434 8.440877 7.137053 7.970187 7.744735 4.923262 4.110980 2.720494 2.403837 2.319857 1.231159 0.000000 6.795646 7.138667 7.966734 7.550057 8.440647 7.748671 4.923357 4.710731 3.566283 3.888865 2.319798 1.231144 2.175221 0.000000 4.174042 4.456343 5.262549 5.165206 6.035074 5.180073 2.416405 2.807580 2.444471 3.416463 1.392916 2.464758 3.566379 2.720628 0.000000 2.869896 3.111727 3.896504 4.059412 4.884733 3.920218 1.399362 2.431930 2.807408 3.889068 2.392044 3.735605 4.710701 4.111151 1.391873 0.000000 2.980039 4.405891 5.155227 2.705465 3.350962 3.882918 2.160664 1.083796 2.145918 2.492213 3.377676 4.607828 4.770559 5.668819 3.891329 3.414296 0.000000 5.032416 5.054672 5.798583 6.128169 6.996502 5.973781 3.406791 3.889274 3.416590 4.296261 2.150928 2.667195 3.889296 2.404334 1.081942 2.162749 4.973009 0.000000 2.981216 2.697139 3.340193 4.397431 5.150185 3.897267 2.160475 3.414195 3.891111 4.972758 3.377561 4.607939 5.668849 4.770861 2.145948 1.083751 4.310366 2.492209 0.000000 1.9300053 0.2751977 0.2567157 1 -2896.81413657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=469431466. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.82D-14 1.67D-09 XBig12= 1.31D+02 4.48D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.82D-14 1.67D-09 XBig12= 4.06D+01 2.31D+00. 57 vectors produced by pass 2 Test12= 1.82D-14 1.67D-09 XBig12= 3.05D-01 1.04D-01. 57 vectors produced by pass 3 Test12= 1.82D-14 1.67D-09 XBig12= 1.92D-03 6.02D-03. 57 vectors produced by pass 4 Test12= 1.82D-14 1.67D-09 XBig12= 7.06D-06 4.60D-04. 55 vectors produced by pass 5 Test12= 1.82D-14 1.67D-09 XBig12= 9.40D-09 1.20D-05. 10 vectors produced by pass 6 Test12= 1.82D-14 1.67D-09 XBig12= 9.15D-12 4.01D-07. 3 vectors produced by pass 7 Test12= 1.82D-14 1.67D-09 XBig12= 9.09D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 353 with 60 vectors. Isotropic polarizability for W= 0.000000 141.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3512.200S 2026-01-23T16:51:43.000 -19.19791 -19.19789 -19.18570 -19.18567 -19.12468 -14.58832 -10.26841 -10.24372 -10.23086 -10.23083 -10.23015 -10.23015 -7.00071 -5.15397 -5.15273 -5.14996 -1.74695 -1.74604 -1.74367 -1.74203 -1.74191 -1.24037 -1.06673 -1.04811 -1.01531 -0.93195 -0.90405 -0.82453 -0.78547 -0.72462 -0.64696 -0.64079 -0.59884 -0.57343 -0.54627 -0.53247 -0.52011 -0.50348 -0.48314 -0.47561 -0.47025 -0.45683 -0.41337 -0.41293 -0.40152 -0.38212 -0.36166 -0.35067 -0.33521 -0.32685 -0.32549 -0.30758 -0.30286 -0.28811 -0.28602 -0.28271 -0.10766 -0.03658 -0.02562 0.00062 0.04837 0.07195 0.09013 0.11478 0.11996 0.12427 0.13603 0.14810 0.16472 0.18074 0.19368 0.24930 0.25703 0.26075 0.27748 0.27827 0.32882 0.35191 0.35855 0.39425 0.40503 0.44126 0.47962 0.48542 0.49749 0.50819 0.52923 0.55656 0.56214 0.56285 0.58307 0.58670 0.60360 0.62157 0.64867 0.67837 0.68769 0.69898 0.70517 0.72772 0.74345 0.75052 0.78630 0.79033 0.79280 0.80278 0.80759 0.81846 0.83255 0.83543 0.86186 0.90307 0.91264 0.92966 0.93494 0.94191 0.95718 0.96833 0.97950 0.98257 0.99688 1.03462 1.06017 1.06548 1.08679 1.09523 1.10145 1.12866 1.15364 1.16405 1.21115 1.21221 1.21645 1.24386 1.25580 1.32666 1.33978 1.34995 1.35847 1.36810 1.39643 1.40241 1.40669 1.42104 1.44169 1.47248 1.52804 1.56390 1.56551 1.61606 1.65295 1.67464 1.68908 1.69825 1.75546 1.75866 1.76000 1.76999 1.78917 1.79376 1.81184 1.83321 1.87727 1.87755 1.90282 1.91069 1.92335 1.94417 1.97766 1.98304 2.00515 2.02886 2.05035 2.07279 2.09145 2.09447 2.11622 2.12391 2.18400 2.23795 2.23982 2.25937 2.31430 2.33085 2.34912 2.35564 2.37351 2.38791 2.39132 2.39728 2.45085 2.46661 2.49544 2.50507 2.56787 2.56896 2.57345 2.57887 2.61607 2.63462 2.66239 2.66548 2.67465 2.69051 2.69454 2.75067 2.76946 2.78680 2.87331 2.87550 2.99336 3.02814 3.03670 3.18010 3.23341 3.32016 3.32528 3.36063 3.37636 3.50248 3.71246 3.75547 3.81668 3.84792 3.90227 3.96838 4.05362 4.11178 4.12723 4.17591 4.38655 4.40382 4.75946 7.14819 63.19818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 As O H O H O C C C H C N O O C C H H H 1.096780 -0.601357 0.360040 -0.601433 0.359977 -0.659047 -0.013859 -0.112132 -0.080640 0.157077 0.260211 0.396906 -0.410273 -0.410210 -0.080589 -0.111842 0.146662 0.157076 0.146653 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 6 7 8 9 11 12 13 14 15 16 As O O O C C C C N O O C C 1.096780 -0.241317 -0.241456 -0.659047 -0.013859 0.034530 0.076437 0.260211 0.396906 -0.410273 -0.410210 0.076487 0.034812 0.00000 143.859 -52.653 135.292 7.128 43.199 144.863 180.158 -50.503 166.464 30.272 42.213 190.725 -6.5622 -0.6277 -0.0021 0.0059 0.0086 10.6799 27.0270 54.9645 63.4783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9831 54.9498 63.4708 107.6361 151.7757 156.7335 200.7639 233.6655 246.6785 273.7946 303.2914 313.7987 319.4951 339.0205 419.8835 478.1815 500.4099 532.9373 636.1769 708.6886 713.4310 732.5751 735.4005 770.9644 862.8647 866.1972 887.4049 975.8232 1000.3147 1017.6760 1018.7729 1025.7687 1032.8439 1109.9468 1124.3434 1131.8884 1208.4709 1330.3085 1364.4189 1394.2651 1430.9112 1523.3074 1599.5023 1641.7499 1657.8036 3225.3278 3227.0101 3253.8080 3255.3633 3785.0651 3787.6145 6.6085 6.4478 9.3709 7.2484 10.0817 2.0813 9.3862 4.0646 5.9731 1.7936 2.9390 5.7289 2.6020 4.8545 2.8747 8.5133 3.5212 7.4857 7.0993 10.2404 4.2555 9.0572 16.0593 3.6693 9.6471 1.2522 1.7206 7.4712 1.1076 1.3671 1.3762 1.9266 1.8172 2.8017 3.9512 1.3114 1.2436 1.4762 5.0449 14.1638 2.9606 2.1622 11.0865 5.7368 8.7615 1.0913 1.0910 1.0938 1.0936 1.0660 1.0665 0.0028 0.0115 0.0222 0.0495 0.1368 0.0301 0.2229 0.1308 0.2141 0.0792 0.1593 0.3324 0.1565 0.3287 0.2986 1.1469 0.5195 1.2527 1.6929 3.0303 1.2762 2.8638 5.1171 1.2850 4.2319 0.5535 0.7983 4.1916 0.6530 0.8342 0.8416 1.1944 1.1421 2.0336 2.9429 0.9899 1.0700 1.5392 5.5335 16.2226 3.5715 2.9561 16.7114 9.1103 14.1871 6.6888 6.6939 6.8229 6.8285 8.9985 9.0146 1.4551 0.3485 2.3729 2.3760 4.1322 7.0968 30.4415 7.0469 17.3602 262.0720 154.9750 36.4762 49.1380 2.0192 0.4697 6.1933 14.9656 2.1316 0.0369 43.3708 46.7849 135.1686 207.0801 13.1964 59.3667 0.3458 39.7203 62.0878 138.9583 2.7193 59.4397 65.1028 101.5817 87.8887 24.6323 4.3767 0.0173 1.4749 33.1732 525.2253 19.9939 4.1314 319.1904 3.5655 97.2444 1.3191 1.6166 2.6545 2.5439 122.0768 209.1071 -0.01 -0.00 -0.01 -0.01 -0.17 0.18 -0.11 -0.24 0.27 0.18 0.17 0.03 0.30 0.24 -0.05 -0.14 -0.00 -0.18 0.00 -0.00 0.00 -0.08 -0.12 0.07 -0.09 -0.12 0.07 -0.15 -0.21 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 -0.18 0.10 0.12 0.18 -0.11 0.08 0.12 -0.07 0.08 0.11 -0.07 -0.15 -0.20 0.12 0.15 0.21 -0.13 0.14 0.20 -0.12 -0.00 -0.00 -0.00 0.01 -0.04 0.02 -0.04 -0.07 0.09 0.02 0.04 0.01 0.10 0.07 -0.02 -0.03 -0.00 -0.03 0.00 -0.00 0.00 -0.11 -0.16 0.10 -0.11 -0.15 0.09 -0.19 -0.26 0.15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.17 0.25 -0.15 -0.18 -0.24 0.14 0.10 0.15 -0.09 0.11 0.16 -0.09 -0.21 -0.29 0.17 0.18 0.26 -0.16 0.20 0.28 -0.17 0.01 -0.00 -0.01 -0.06 0.18 0.05 0.07 0.27 -0.09 -0.06 0.18 0.05 0.07 0.26 -0.05 0.26 -0.08 -0.21 -0.13 -0.19 0.11 -0.14 -0.19 0.11 -0.10 -0.14 0.08 -0.08 -0.11 0.07 -0.06 -0.08 0.05 0.07 0.10 -0.06 0.13 0.18 -0.11 0.13 0.19 -0.11 -0.10 -0.14 0.08 -0.14 -0.20 0.12 -0.14 -0.20 0.12 -0.08 -0.12 0.07 -0.15 -0.21 0.12 -0.01 -0.00 -0.01 -0.14 0.19 0.22 -0.05 0.25 0.32 0.25 -0.19 -0.08 0.39 -0.24 0.02 0.09 0.00 0.11 -0.13 -0.00 -0.17 -0.16 0.03 -0.10 -0.11 0.03 -0.04 -0.13 0.06 0.02 -0.03 0.00 -0.04 0.05 0.00 0.07 0.03 0.08 0.17 0.16 -0.08 0.07 -0.01 -0.04 -0.11 -0.07 -0.03 -0.17 -0.22 0.05 -0.09 0.05 -0.06 -0.12 -0.05 -0.05 -0.23 -0.05 -0.09 0.04 -0.15 0.12 0.18 0.08 0.27 -0.20 -0.18 0.08 0.10 -0.04 0.17 -0.00 0.29 -0.19 -0.27 -0.02 -0.04 0.03 0.06 0.08 -0.04 0.15 0.20 -0.12 0.17 0.23 -0.14 0.14 0.20 -0.11 -0.00 0.01 0.00 -0.08 -0.11 0.06 -0.09 -0.11 0.07 0.15 0.21 -0.12 0.06 0.08 -0.04 0.04 0.04 -0.02 0.18 0.25 -0.14 0.04 0.05 -0.02 0.00 -0.00 0.01 0.06 -0.10 -0.07 -0.21 -0.26 0.55 -0.09 0.10 0.05 0.64 0.29 -0.09 0.09 -0.01 0.09 -0.04 -0.00 -0.04 -0.03 0.02 -0.04 -0.02 0.03 -0.04 -0.01 0.04 -0.03 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 0.02 0.04 0.03 -0.03 0.01 -0.02 -0.01 -0.04 -0.03 -0.01 -0.04 -0.04 0.02 -0.04 -0.02 -0.02 -0.03 -0.03 -0.02 -0.05 0.06 -0.07 -0.05 0.13 -0.20 -0.14 -0.11 -0.35 0.20 0.16 -0.20 -0.09 -0.23 -0.36 0.07 0.22 -0.12 -0.17 -0.03 0.03 0.02 -0.05 0.08 0.08 -0.07 0.09 0.09 -0.07 0.07 0.05 -0.12 0.12 0.10 -0.14 0.16 0.11 -0.14 0.18 0.12 -0.15 0.18 0.11 -0.10 0.09 0.05 -0.09 0.08 0.04 -0.10 0.11 0.07 -0.07 0.06 0.06 -0.10 0.11 0.08 -0.05 -0.00 -0.06 -0.08 0.05 0.02 -0.18 0.00 0.45 0.05 -0.04 -0.07 0.66 0.05 -0.09 0.06 -0.00 0.08 0.00 -0.00 0.01 -0.00 0.04 0.07 0.07 0.04 0.13 0.07 0.08 0.18 0.10 0.01 0.13 0.00 0.00 0.01 0.05 -0.12 -0.15 -0.16 0.13 0.01 0.11 -0.03 0.09 0.06 -0.04 0.01 -0.07 0.07 0.07 0.17 -0.07 0.10 0.08 -0.07 -0.04 0.01 0.08 -0.01 -0.01 -0.17 0.29 -0.24 -0.33 0.44 -0.27 -0.17 -0.06 -0.41 -0.31 0.12 0.14 0.05 -0.10 0.06 0.10 -0.05 0.03 0.04 -0.04 -0.03 -0.06 0.03 -0.05 -0.08 0.06 -0.04 -0.10 0.04 0.01 -0.05 -0.01 0.05 -0.01 -0.05 0.04 0.01 -0.04 -0.02 -0.06 0.03 0.05 0.04 -0.03 0.06 0.06 -0.05 -0.04 -0.08 0.05 0.07 0.05 -0.06 0.04 -0.03 -0.02 -0.01 0.00 0.09 0.26 0.15 -0.61 -0.10 -0.01 -0.01 0.67 0.15 -0.10 -0.06 -0.01 0.02 0.05 0.03 -0.03 0.03 0.02 -0.01 -0.01 -0.02 0.02 -0.02 -0.04 0.01 -0.05 -0.02 0.03 -0.03 0.02 0.02 -0.02 0.05 0.02 -0.02 0.04 0.01 -0.03 -0.01 0.01 0.01 0.03 -0.02 0.02 0.04 -0.01 -0.03 -0.03 0.02 0.01 0.05 -0.00 -0.01 -0.02 -0.05 -0.03 -0.11 0.09 0.06 -0.07 -0.50 0.04 0.16 -0.02 -0.76 0.14 -0.13 0.12 -0.00 0.22 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.03 -0.01 0.03 0.01 -0.02 -0.01 -0.03 -0.01 0.11 -0.00 -0.07 0.04 0.04 0.13 -0.05 0.01 0.65 -0.15 -0.02 -0.05 -0.30 -0.04 -0.05 -0.18 0.07 0.07 -0.08 -0.18 0.06 -0.08 -0.14 0.09 0.05 0.06 -0.03 0.07 0.08 -0.06 0.11 0.18 -0.09 0.01 0.09 -0.01 -0.06 -0.02 0.06 -0.07 -0.01 0.05 0.04 0.05 -0.04 -0.10 -0.14 0.06 -0.16 -0.20 0.13 0.07 0.06 -0.05 -0.15 -0.20 0.11 0.03 -0.07 -0.01 -0.03 0.13 0.00 -0.07 0.15 0.75 -0.04 0.08 0.04 -0.49 0.11 -0.07 -0.07 -0.05 0.00 0.06 0.05 -0.06 0.06 0.07 -0.04 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.07 -0.08 0.06 -0.03 -0.01 0.03 0.01 0.04 -0.00 -0.01 0.05 -0.00 -0.02 -0.04 0.01 0.05 0.07 -0.07 0.08 0.12 -0.07 -0.01 -0.06 0.02 0.09 0.12 -0.10 -0.05 -0.01 -0.07 -0.09 0.04 0.03 -0.17 0.01 0.45 0.04 -0.02 -0.08 0.30 0.01 -0.08 0.05 -0.00 0.07 0.15 0.00 0.18 0.19 -0.08 0.10 0.06 -0.08 -0.07 0.08 -0.16 -0.20 -0.06 -0.00 -0.07 -0.04 0.00 -0.04 -0.07 0.10 0.09 0.10 -0.10 -0.05 -0.08 0.07 0.04 0.06 0.09 0.20 0.30 -0.16 0.09 -0.22 0.16 0.04 0.03 0.18 0.31 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.06 0.00 0.01 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.11 -0.15 0.09 0.11 0.15 -0.09 0.24 0.33 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.11 -0.15 0.09 0.11 0.15 -0.09 -0.24 -0.33 0.19 -0.24 -0.34 0.20 0.23 0.33 -0.20 0.06 -0.06 -0.04 0.03 0.00 0.02 0.09 0.05 0.01 -0.01 0.00 -0.03 0.01 0.05 -0.09 -0.02 -0.04 0.02 -0.13 0.16 0.10 -0.17 0.20 0.12 -0.18 0.18 0.09 -0.19 0.22 0.18 -0.06 0.08 0.05 0.10 -0.12 -0.08 0.13 -0.19 -0.17 0.19 -0.19 -0.08 -0.13 0.18 0.15 -0.16 0.19 0.14 -0.19 0.19 0.12 -0.21 0.23 0.15 -0.17 0.19 0.16 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.04 0.05 0.00 0.01 0.02 -0.04 0.04 -0.03 0.02 -0.03 -0.01 0.16 0.22 -0.14 -0.02 -0.03 0.01 -0.07 -0.10 0.06 -0.27 -0.38 0.22 0.14 0.19 -0.12 0.06 0.09 -0.05 -0.02 -0.03 0.02 -0.03 -0.03 0.02 -0.07 -0.10 0.06 -0.02 -0.03 0.02 -0.18 -0.25 0.15 -0.27 -0.38 0.23 -0.18 -0.26 0.16 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.04 0.00 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.01 0.05 0.00 0.06 0.06 -0.07 -0.05 -0.09 -0.07 -0.22 -0.06 -0.19 -0.38 -0.11 -0.00 -0.14 0.17 0.00 0.20 0.27 -0.21 -0.03 -0.09 0.22 0.25 -0.20 0.06 -0.14 -0.06 0.07 0.05 0.20 -0.17 -0.06 -0.37 0.17 -0.14 -0.10 0.17 0.18 0.00 0.00 0.00 0.02 0.01 0.01 0.02 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.08 0.00 0.10 -0.02 0.20 0.31 -0.29 0.19 -0.03 -0.27 0.10 -0.15 -0.08 -0.00 -0.10 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 -0.00 -0.02 0.03 -0.20 -0.29 0.31 -0.19 0.04 0.07 0.13 0.31 -0.09 -0.11 -0.29 0.29 -0.13 0.13 0.07 0.04 -0.05 -0.40 -0.11 -0.12 -0.27 -0.00 -0.08 0.03 -0.11 0.43 0.02 -0.00 0.29 0.02 0.10 -0.02 0.14 -0.10 -0.11 0.09 -0.01 0.16 0.12 0.04 0.10 0.14 -0.11 -0.05 -0.11 0.11 0.09 -0.07 -0.02 0.06 0.00 -0.04 -0.11 0.11 -0.03 0.02 -0.08 0.03 -0.14 -0.14 -0.02 -0.12 -0.15 0.01 0.22 0.08 -0.11 -0.12 -0.24 0.01 0.10 0.01 0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 -0.03 0.00 -0.01 0.04 0.02 -0.01 0.04 -0.00 0.02 -0.00 -0.09 -0.17 0.08 0.08 0.09 -0.03 -0.07 -0.12 0.09 0.03 0.00 -0.02 0.00 0.05 -0.00 0.17 0.25 -0.14 -0.05 -0.08 0.03 -0.04 -0.08 0.05 -0.10 -0.12 0.05 0.05 0.09 -0.08 0.32 0.46 -0.24 0.03 0.00 -0.03 0.29 0.46 -0.27 0.06 0.00 -0.06 -0.21 -0.06 -0.06 -0.10 0.03 -0.05 0.02 -0.07 0.27 0.02 0.03 0.13 -0.00 0.03 0.00 -0.14 0.17 0.11 -0.16 -0.00 -0.18 -0.17 0.00 -0.18 -0.19 0.26 0.05 0.15 -0.20 -0.12 0.10 -0.06 -0.08 0.03 0.07 0.18 -0.17 0.07 -0.06 0.14 0.01 0.20 0.14 0.01 0.20 0.09 -0.11 -0.22 -0.10 0.26 0.17 0.23 -0.11 -0.05 -0.14 -0.00 -0.17 0.59 0.17 0.18 0.30 -0.06 -0.02 0.05 -0.15 0.57 -0.08 0.05 0.27 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.01 0.01 0.02 -0.04 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.02 0.01 0.00 -0.03 0.01 -0.01 -0.05 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 -0.04 -0.01 -0.00 0.00 0.01 0.00 0.00 0.04 0.03 0.02 0.00 0.00 -0.00 -0.02 0.03 -0.04 0.00 -0.02 -0.00 0.13 0.17 -0.11 -0.06 -0.09 0.06 0.03 0.04 -0.02 0.33 0.44 -0.27 -0.13 -0.17 0.11 0.13 0.19 -0.11 -0.04 -0.06 0.02 -0.03 -0.06 0.04 0.03 0.04 -0.03 -0.07 -0.09 0.05 -0.05 -0.07 0.05 0.32 0.44 -0.28 -0.06 -0.07 0.04 -0.01 -0.00 0.01 0.03 0.01 0.01 -0.02 -0.03 -0.01 -0.00 0.01 -0.03 0.00 -0.03 0.03 0.01 0.02 -0.01 0.07 -0.09 -0.05 0.10 0.10 0.21 0.09 0.05 0.12 -0.01 -0.14 0.18 0.00 -0.05 -0.00 0.23 -0.24 -0.18 0.19 0.05 0.34 -0.29 0.04 -0.26 -0.11 0.02 -0.10 -0.20 0.07 -0.13 -0.23 0.05 0.33 -0.06 0.02 -0.12 -0.28 0.18 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.04 -0.03 0.04 0.06 -0.04 -0.29 -0.40 0.23 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.04 -0.06 0.04 -0.03 -0.05 0.03 -0.24 -0.32 0.18 0.28 0.40 -0.24 0.23 0.30 -0.20 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 0.03 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.04 0.00 -0.01 -0.00 0.04 0.05 -0.04 -0.03 -0.05 0.04 -0.04 -0.05 0.04 0.25 0.34 -0.20 0.07 0.10 -0.06 -0.05 -0.09 0.04 0.02 0.02 0.00 0.00 0.02 -0.02 -0.05 -0.06 0.03 -0.05 -0.05 0.03 0.27 0.36 -0.20 0.25 0.35 -0.22 0.24 0.36 -0.23 -0.03 -0.11 0.03 0.02 -0.03 -0.00 0.41 0.27 0.16 0.01 -0.04 -0.01 -0.08 0.31 -0.51 0.11 0.57 -0.09 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.04 0.01 -0.02 -0.03 0.04 -0.03 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 0.01 0.04 -0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.04 0.03 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.05 -0.01 0.52 0.36 0.20 -0.01 0.05 -0.01 0.10 -0.39 0.62 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.02 0.01 -0.00 -0.02 0.01 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.10 0.07 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.06 -0.08 0.05 0.05 0.07 -0.04 -0.27 -0.36 0.24 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 0.04 0.06 -0.04 0.37 0.44 -0.28 0.18 0.21 -0.14 -0.23 -0.30 0.21 -0.00 0.01 0.00 -0.01 -0.03 -0.01 0.33 0.23 0.13 0.00 -0.03 0.01 -0.05 0.20 -0.31 0.00 -0.03 0.00 -0.01 0.03 0.01 -0.03 -0.04 0.00 0.06 0.03 0.00 -0.13 -0.21 0.18 -0.03 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.06 -0.07 -0.03 -0.07 0.05 0.13 0.19 -0.13 -0.29 -0.34 0.17 0.28 0.37 -0.22 0.00 -0.01 0.00 0.01 0.04 0.01 -0.36 -0.25 -0.15 -0.01 0.03 -0.01 0.06 -0.21 0.33 -0.00 0.02 -0.00 0.05 -0.02 -0.04 0.03 -0.02 0.11 -0.08 0.05 -0.11 -0.20 -0.26 -0.12 0.01 -0.04 -0.01 0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.09 0.06 0.09 -0.11 -0.04 -0.04 0.31 0.14 -0.03 0.06 -0.29 0.25 0.13 0.19 -0.33 -0.01 0.03 0.00 -0.00 -0.05 -0.01 0.47 0.32 0.19 0.01 -0.04 0.01 -0.08 0.28 -0.45 -0.00 -0.07 0.00 0.01 -0.05 -0.01 0.07 0.04 0.07 -0.10 -0.00 -0.07 0.01 0.00 -0.28 0.03 -0.02 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.05 -0.00 0.11 -0.06 0.04 -0.08 0.04 -0.18 0.16 0.28 0.01 0.05 -0.15 -0.18 -0.07 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.00 0.00 0.00 0.02 -0.02 0.04 0.00 0.02 -0.00 -0.20 0.23 0.16 0.04 0.02 0.06 0.09 -0.07 -0.01 0.18 -0.31 -0.36 -0.04 0.05 0.03 0.01 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.08 -0.08 -0.05 0.02 -0.05 0.31 -0.23 0.09 0.41 -0.32 -0.10 -0.02 -0.22 -0.31 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.06 -0.04 -0.03 -0.06 -0.15 -0.08 0.03 -0.05 -0.00 -0.28 -0.48 -0.23 0.27 0.18 0.04 -0.05 -0.03 0.08 -0.02 0.06 -0.04 -0.03 -0.09 0.03 0.03 0.08 0.13 -0.05 0.07 -0.06 -0.07 -0.16 0.52 -0.31 0.10 0.13 -0.03 0.12 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.04 -0.00 0.04 0.03 -0.05 -0.05 -0.06 0.05 0.01 -0.15 0.37 0.42 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.05 -0.06 -0.06 0.05 0.01 0.29 -0.28 -0.05 0.42 -0.35 -0.06 -0.12 0.29 0.28 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.04 -0.01 -0.03 0.03 0.03 -0.09 0.26 0.31 -0.04 0.05 0.03 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.02 -0.03 0.03 0.02 0.02 -0.04 -0.05 0.44 -0.36 0.00 -0.33 0.25 0.02 0.10 -0.36 -0.42 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.09 -0.00 -0.11 0.02 -0.01 -0.00 -0.03 0.06 0.07 0.07 -0.26 -0.36 0.03 0.00 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.06 -0.01 -0.01 0.02 0.02 0.42 -0.32 0.00 -0.37 0.25 -0.01 -0.09 0.33 0.40 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.16 0.00 0.19 -0.22 0.14 -0.04 0.01 -0.09 -0.14 0.03 -0.15 -0.21 0.21 0.00 0.25 0.01 0.00 0.01 -0.03 0.02 -0.01 0.00 -0.02 -0.03 -0.14 0.09 -0.02 0.01 -0.14 -0.22 0.38 -0.32 -0.04 -0.22 0.14 -0.02 -0.12 0.33 0.36 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.08 -0.11 0.10 -0.11 -0.08 -0.41 0.49 0.33 0.38 -0.18 0.16 -0.07 -0.19 -0.40 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.05 0.04 0.00 0.11 -0.08 0.01 -0.01 0.04 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 0.13 0.00 0.16 0.05 -0.11 -0.12 -0.11 0.12 0.06 -0.04 -0.19 -0.37 0.09 0.00 0.11 0.01 0.00 0.02 -0.02 0.01 -0.01 -0.00 -0.01 -0.03 0.08 -0.12 -0.10 -0.13 0.10 0.02 -0.41 0.23 -0.14 -0.36 0.19 -0.12 -0.05 -0.23 -0.42 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 -0.08 -0.05 -0.11 0.05 -0.04 0.01 0.07 0.13 0.12 -0.28 -0.33 0.07 -0.09 -0.06 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.13 0.06 -0.04 0.02 0.06 0.11 0.38 -0.32 -0.05 0.35 -0.27 -0.05 0.13 -0.32 -0.36 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.17 -0.00 -0.21 0.15 -0.05 0.09 -0.05 -0.07 -0.18 -0.12 0.14 0.10 0.16 0.00 0.20 0.37 0.01 0.46 -0.24 0.09 -0.14 -0.08 -0.09 -0.26 -0.16 0.06 -0.09 0.06 0.06 0.16 -0.14 0.17 0.10 0.12 -0.14 -0.09 0.13 -0.17 -0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 0.12 0.08 0.22 -0.20 -0.07 -0.12 0.20 0.19 -0.02 -0.16 -0.30 0.09 -0.10 -0.07 0.01 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.01 0.02 -0.21 0.20 0.07 0.12 -0.21 -0.20 -0.35 0.21 -0.08 0.29 -0.15 0.09 0.00 0.22 0.35 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.16 -0.00 -0.20 0.17 -0.07 0.09 -0.11 -0.05 -0.22 -0.20 0.17 0.05 0.29 0.01 0.36 -0.24 -0.01 -0.29 0.12 -0.03 0.08 0.06 0.04 0.13 -0.19 0.05 -0.15 0.05 0.08 0.18 -0.20 0.21 0.10 0.09 -0.17 -0.18 0.14 -0.22 -0.18 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.08 0.01 -0.00 0.01 -0.14 0.06 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.25 0.33 0.88 0.01 0.02 0.04 -0.11 0.04 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.07 0.03 -0.04 0.04 0.05 0.13 -0.05 -0.07 -0.17 0.81 -0.31 0.43 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.08 -0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.24 0.36 0.88 0.16 -0.06 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.07 0.03 -0.04 0.82 -0.33 0.43 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.06 0.15 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.03 -0.00 0.36 -0.48 0.03 0.00 -0.04 -0.03 -0.08 0.64 0.47 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 0.00 -0.48 0.64 -0.04 0.00 -0.03 -0.02 -0.06 0.48 0.35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 33 8 1 8 1 8 6 6 6 1 6 7 8 8 6 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 8 1 8 1 8 6 6 6 1 6 7 8 8 6 6 1 1 1 74.92160 15.99491 1.00783 15.99491 1.00783 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 15.99491 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 246.94619 935.09652 6557.98034 7030.11737 -0.57409 0.63124 0.5215 0.68094 0.01438 0.7322 0.45469 0.77546 -0.43809 asymmetric 1 0.09263 0.01321 0.01232 1.93001 0.27520 0.25672 327534.4 38.82 79.06 91.32 154.86 218.37 225.50 288.85 336.19 354.92 393.93 436.37 451.49 459.68 487.77 604.12 688.00 719.98 766.78 915.32 1019.64 1026.47 1054.01 1058.08 1109.25 1241.47 1246.26 1276.78 1403.99 1439.23 1464.21 1465.79 1475.85 1486.03 1596.97 1617.68 1628.53 1738.72 1914.02 1963.09 2006.04 2058.76 2191.70 2301.33 2362.11 2385.21 4640.53 4642.95 4681.50 4683.74 5445.86 5449.53 0.124751 0.137817 0.138762 0.083360 -2896.689385 -2896.676319 -2896.675375 -2896.730777 86.482 46.712 116.603 0.000 0.000 0.000 0.889 2.981 42.413 0.889 2.981 32.133 84.704 40.751 42.058 1 0.593 1.984 6.040 2 0.596 1.976 4.631 3 0.597 1.972 4.346 4 0.606 1.943 3.311 5 0.619 1.901 2.650 6 0.620 1.895 2.589 7 0.638 1.839 2.126 8 0.654 1.789 1.851 9 0.661 1.768 1.754 10 0.676 1.722 1.572 11 0.695 1.667 1.399 12 0.702 1.647 1.342 13 0.705 1.636 1.313 14 0.719 1.598 1.217 15 0.783 1.427 0.892 16 0.835 1.298 0.715 17 0.856 1.249 0.657 18 0.888 1.177 0.581 0.454245e-38 -38.342710 -88.287352 0.109355e+20 19.038840 43.838548 0.126705e-52 -52.897207 -121.800321 1 0.767436e+01 0.885042 2.037884 2 0.376014e+01 0.575203 1.324455 3 0.325215e+01 0.512171 1.179318 4 0.190376e+01 0.279612 0.643831 5 0.133529e+01 0.125575 0.289147 6 0.129115e+01 0.110977 0.255533 7 0.992892e+00 -0.003098 -0.007134 8 0.841546e+00 -0.074922 -0.172515 9 0.792436e+00 -0.101036 -0.232643 10 0.704489e+00 -0.152126 -0.350282 11 0.625876e+00 -0.203512 -0.468603 12 0.601258e+00 -0.220939 -0.508731 13 0.588550e+00 -0.230216 -0.530093 14 0.548048e+00 -0.261181 -0.601392 15 0.418222e+00 -0.378593 -0.871742 16 0.350300e+00 -0.455560 -1.048966 17 0.328317e+00 -0.483707 -1.113776 18 0.299267e+00 -0.523941 -1.206418 0.305030e+05 4.484342 10.325579 1 0.819063e+01 0.913317 2.102990 2 0.429323e+01 0.632784 1.457040 3 0.379037e+01 0.578681 1.332463 4 0.246833e+01 0.392402 0.903540 5 0.192583e+01 0.284618 0.655357 6 0.188458e+01 0.275215 0.633706 7 0.161168e+01 0.207279 0.477278 8 0.147888e+01 0.169932 0.391283 9 0.143699e+01 0.157454 0.362552 10 0.136389e+01 0.134779 0.310341 11 0.130107e+01 0.114302 0.263190 12 0.128199e+01 0.107885 0.248415 13 0.127226e+01 0.104577 0.240798 14 0.124186e+01 0.094073 0.216611 15 0.115185e+01 0.061396 0.141370 16 0.111050e+01 0.045518 0.104810 17 0.109816e+01 0.040665 0.093633 18 0.108272e+01 0.034516 0.079475 0.100000e+01 0.000000 0.000000 0.152531e+09 8.183357 18.842877 0.235039e+07 6.371140 14.670092 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9548 -1.2853 -2.3467 3.9862 -101.8865 -111.1290 -91.4295 14.3975 21.2216 -10.9745 -0.4049 -9.6473 10.0522 14.3975 21.2216 -10.9745 919.0152 -688.1661 -642.5864 417.1909 -318.3782 -326.1244 355.0390 -264.3856 -317.1057 105.4744 -7290.2193 -4991.9864 -4182.3635 3344.2583 3011.3630 3271.3360 -2513.8905 2674.3403 -2265.6724 -2749.3490 -2312.1052 -1946.7991 -1360.6865 1489.5921 1375.6029 0 -2896.8141366 4.778E-9 1.073E-6 0.1247513 0.1378175 -0.3010088,-7.1725409,7.4735497,10.7042095,15.7777024,-8.1592772 C01 [X(C6H6As1N1O5)] 1.1624949 -0.5056843 -0.9232715 2.7264479 -0.4595773 -0.1839829 -0.3354015 2.6401403 0.2629879 -0.1870308 0.3661648 2.636849 -1.555917 0.0703217 -0.069089 -0.002039 -0.7700471 -0.100002 -0.138885 -0.0407964 -0.7628917 0.41203 0.0602592 0.0288994 -0.0622401 0.2851871 -0.0151769 0.0124241 -0.021311 0.3738508 -0.7572154 0.0550253 0.0376623 0.0985036 -0.7695021 0.0165948 0.1056313 -0.068612 -1.5639718 0.3672563 0.0353905 0.0000673 0.0045236 0.2854208 0.0638459 0.0206252 -0.0535537 0.4169181 -0.944068 0.0975403 0.0678433 0.0499563 -1.2286966 -0.0363389 0.0688982 -0.0739706 -0.9121223 -0.2107747 -0.0032499 0.1061833 0.0926597 -0.3572122 -0.0698531 0.1041524 0.007701 -0.165068 -0.2028492 0.026421 -0.1085386 0.2167184 -0.1657798 0.1363273 0.219692 -0.0795327 0.057213 -0.0127275 0.044664 0.128871 -0.1885732 0.0211962 -0.107396 -0.2408604 0.1538594 -0.0887119 0.082842 0.0260465 -0.0348317 0.0380714 0.131294 0.0169566 -0.0170924 0.0030351 0.1326694 -0.0911654 0.286034 0.2494457 0.2801435 -0.2480469 -0.2189098 0.2472605 -0.2224873 0.02349 1.6920346 -0.8616727 0.1814826 -0.8515706 1.3823899 0.7032681 0.1823673 0.7113602 1.7331439 -1.1548947 0.4576623 -0.2608064 0.5008768 -0.6885693 -0.0470439 -0.1810112 -0.1036549 -0.688225 -0.6262864 0.1936375 -0.0661065 0.1446993 -0.7045526 -0.4955835 -0.1458132 -0.4431198 -1.2035681 -0.06092 -0.1494157 -0.2525484 0.0678382 0.0219503 0.2010233 0.1186549 -0.0739141 -0.0402816 0.0225602 0.0938014 0.2687578 -0.085963 -0.1727504 -0.233845 -0.0605023 -0.0098434 -0.1657677 0.1288377 -0.0091929 -0.0278253 -0.0048486 0.1025119 -0.0503415 -0.0419785 -0.039638 0.028435 0.1416349 0.0026605 -0.0032079 -0.0090253 0.1306568 -0.0408751 -0.0207199 -0.0274009 0.078194 0.0431748 0.0336445 -0.062276 0.0456703 0.1044095 0.0143617 -0.0458122 0.0157141 0.109845 143.8591855|-52.6533274|135.2915573|7.1276291|43.1989998|144.8629648 -0.000000763 -0.000000202 -0.000000916 0.000001293 0.000002550 -0.000000530 0.000001235 0.000001380 -0.000000683 -0.000000486 -0.000001869 0.000000633 -0.000000651 -0.000000837 0.000000807 0.000001772 0.000000167 0.000001821 0.000000643 0.000000284 0.000001239 -0.000000863 -0.000001037 -0.000000250 -0.000000778 -0.000001564 0.000000596 -0.000001121 -0.000002121 0.000000600 -0.000000299 0.000000070 -0.000000133 -0.000000681 -0.000000565 -0.000000586 -0.000000975 -0.000001115 0.000000259 -0.000000222 0.000000733 -0.000001023 0.000000358 0.000001206 -0.000000457 0.000000366 0.000000667 -0.000000964 -0.000000676 -0.000001891 0.000001230 0.000000641 0.000001825 -0.000001028 0.000001208 0.000002316 -0.000000617 240.98949999999996 AuxInfo=1/0/N:7;8;9;11;15;16;1;12;2;4;6;13;14;3;5;10;17;18;19/rA:19nAs0O0H0O0H0O0C0C0C0H0C0N0O0O0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7378,.4508,1.2585;-.1217,.9528,1.7498;.4435,.1644,1.7955;-1.8811,.9312,-.4309;-1.785,.1393,-.9847;-2.017,-1.1468,1.5004;-2.8022,1.7895,2.1012;-3.9667,2.2447,1.4725;-4.769,3.1932,2.0999;-5.6724,3.5645,1.6344;-4.3811,3.6659,3.3515;-5.225,4.6703,4.0196;-6.2427,5.0475,3.4383;-4.869,5.08,5.1246;-3.2258,3.2289,3.9953;-2.4312,2.2804,3.358;-4.2438,1.8707,.4937;-2.9601,3.6269,4.9657;-1.5221,1.9339,3.8356;