Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (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 252.20829999999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2685,.3127,1.3247;2.6857,.7049,1.5463;.5586,-.1741,2.5391;.583,1.5891,.6013;-1.1533,2.7512,-.3312;-1.5119,.4737,.361;1.5908,-4.3066,-2.4933;1.3403,-1.0722,.1798;2.3239,-1.0904,-.8157;.4266,-2.1262,.2636;1.4814,-3.2182,-1.638;2.3949,-2.1473,-1.7156;.4969,-3.1893,-.6304;-.723,1.5768,.2167;-2.4205,2.8205,-.747;-3.2977,1.7326,-.6366;-2.7697,.5781,-.0687;-2.8648,4.1327,-1.3453;2.0588,-4.127,-3.3717;.7472,-4.8501,-2.6185;3.0433,-.2806,-.8763;-.3364,-2.1049,1.0317;3.165,-2.1563,-2.4822;-.2124,-4.0093,-.5542;-4.3261,1.7857,-.974;-3.3909,-.3109,.048;-2.7485,4.9422,-.617;-2.2419,4.3876,-2.2091;-3.9088,4.0985,-1.6651;1.0094,2.4746,.3685; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 18 18 2 3 4 8 14 30 14 15 14 17 11 19 20 9 10 12 21 13 22 12 13 23 24 16 18 17 25 26 27 28 29 1.4871 1.4885 1.6194 1.7983 1.3615 1.01 1.3655 1.3355 1.3638 1.3333 1.3886 1.0114 1.0113 1.3996 1.3974 1.3899 1.0849 1.3908 1.0829 1.4097 1.409 1.0867 1.0869 1.4019 1.5091 1.3907 1.0836 1.0908 1.0951 1.095 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 14 14 14 11 11 19 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 5 5 16 15 15 17 6 6 16 15 15 15 27 27 28 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 30 30 15 17 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 5 6 6 16 18 18 17 25 25 16 26 26 27 28 29 28 29 29 114.7831 105.1951 105.066 114.8557 106.6543 109.8466 121.6761 127.9747 110.3492 117.9417 116.6328 115.6098 115.5809 111.9574 119.4009 121.1025 119.4957 120.418 119.7388 119.8381 120.3267 119.236 120.4373 120.6956 120.7706 118.4602 120.5904 119.9505 119.4571 120.7077 119.9095 119.3828 114.07 122.1598 123.7665 121.9354 116.6114 121.4532 116.0281 122.0933 121.8786 123.695 116.0375 120.2675 110.3548 110.3455 111.729 106.9857 108.6222 108.662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 8 8 2 2 3 3 4 4 1 1 30 30 15 15 14 14 17 17 14 14 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 7 7 13 13 7 7 12 12 5 5 18 18 5 5 5 16 16 16 15 15 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 15 15 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 14 30 14 30 14 30 9 10 9 10 9 10 5 6 5 6 4 6 16 18 4 5 16 26 12 13 12 13 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 17 25 17 25 27 28 29 27 28 29 6 26 6 26 178.5122 -1.4877 -54.2926 125.7075 65.9064 -114.0936 -35.1394 145.1884 -157.3911 22.9367 77.5501 -102.1221 177.6233 -3.0505 -2.3767 176.9495 179.4015 0.0876 -0.1385 179.8993 -179.1538 0.1062 -0.259 179.7808 -24.9218 158.2465 -158.4868 24.6815 -179.7036 1.118 -0.0261 -179.2045 179.9954 0.0385 0.3235 -179.6334 -0.1859 -179.6724 178.9917 -0.4948 -0.4111 179.525 179.5453 -0.5186 -176.8027 2.6863 0.1009 179.5899 177.098 -2.8385 0.1968 -179.7397 0.0005 -179.9402 179.9609 0.0202 -59.5121 58.5153 179.5237 120.5255 -121.4471 -0.4388 0.21 -179.8315 -179.8492 0.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 48 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00205 0.00237 0.00558 0.00757 0.01390 0.01547 0.01868 0.01981 0.01994 0.02015 0.02074 0.02099 0.02140 0.02143 0.02166 0.02175 0.02205 0.02281 0.02298 0.02385 0.02792 0.04912 0.07005 0.07381 0.07775 0.10979 0.11571 0.14819 0.15790 0.15955 0.15971 0.15995 0.16001 0.16011 0.16022 0.16064 0.16150 0.16310 0.16992 0.19055 0.20524 0.21991 0.22118 0.22706 0.22885 0.23703 0.24473 0.24870 0.24958 0.25275 0.25601 0.26551 0.28930 0.31347 0.32779 0.34206 0.34232 0.34543 0.34723 0.35179 0.35203 0.35453 0.35567 0.35729 0.39536 0.41684 0.41934 0.44037 0.44630 0.45342 0.45622 0.45762 0.46034 0.46263 0.46605 0.48008 0.49741 0.52348 0.55739 0.58397 0.68635 0.69953 0.80131 -5.90615031e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.77892 2.76888 3.21471 3.33997 2.63485 1.91675 2.53057 2.53846 2.52621 2.53181 2.59403 1.90822 1.90827 2.65003 2.64700 2.61729 2.04944 2.61910 2.04630 2.67259 2.67060 2.05188 2.05198 2.64657 2.84042 2.62582 2.04680 2.05551 2.06945 2.06791 2.06252 2.09140 1.77493 1.90430 1.89359 1.90304 1.88440 2.22393 1.97083 2.01652 2.03429 2.00563 2.05469 2.05433 1.99081 2.08188 2.09974 2.10157 2.09112 2.09798 2.09403 2.08980 2.09167 2.10172 2.10521 2.10662 2.07046 2.10589 2.09177 2.08551 2.10751 2.09097 2.08470 1.99475 2.06103 2.22733 2.10900 2.03803 2.13615 2.04347 2.12168 2.11802 2.14655 2.02777 2.10886 1.92062 1.92294 1.94838 1.86950 1.89738 1.90311 2.97924 0.25808 -1.08356 2.47847 0.97657 -1.74458 -0.49773 2.64581 -2.81139 0.33214 1.41774 -1.72191 -2.90255 0.25058 -0.19071 2.96243 -3.11495 0.01379 -0.00948 3.13225 3.12240 -0.00591 -0.00626 3.13588 -0.34811 2.83943 -2.84004 0.34750 -3.14075 0.01219 -0.00110 -3.13135 -3.13997 0.00067 0.00359 -3.13895 0.00058 -3.13437 3.13086 -0.00410 -0.00556 3.13453 3.13698 -0.00610 -3.09906 0.03591 -0.00248 3.13250 3.10154 -0.03856 0.00499 -3.13511 -0.00101 -3.13698 3.14044 0.00447 -1.10188 0.95571 3.07293 2.03985 -2.18574 -0.06852 0.00941 -3.13275 -3.13779 0.00324 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 2.77892 2.76888 3.21471 3.33997 2.63485 1.91675 2.53057 2.53846 2.52622 2.53181 2.59404 1.90822 1.90827 2.65003 2.64700 2.61729 2.04944 2.61910 2.04630 2.67259 2.67060 2.05188 2.05198 2.64657 2.84042 2.62582 2.04680 2.05551 2.06945 2.06791 2.06252 2.09140 1.77493 1.90430 1.89359 1.90304 1.88440 2.22394 1.97082 2.01652 2.03429 2.00563 2.05469 2.05433 1.99081 2.08188 2.09974 2.10157 2.09112 2.09798 2.09403 2.08980 2.09167 2.10172 2.10521 2.10662 2.07046 2.10589 2.09177 2.08551 2.10751 2.09097 2.08470 1.99475 2.06103 2.22733 2.10900 2.03803 2.13615 2.04347 2.12168 2.11802 2.14655 2.02777 2.10886 1.92062 1.92294 1.94838 1.86950 1.89738 1.90311 2.97924 0.25809 -1.08356 2.47848 0.97657 -1.74458 -0.49774 2.64580 -2.81140 0.33214 1.41773 -1.72192 -2.90254 0.25059 -0.19071 2.96242 -3.11495 0.01379 -0.00948 3.13226 3.12241 -0.00591 -0.00626 3.13588 -0.34811 2.83943 -2.84004 0.34750 -3.14075 0.01219 -0.00110 -3.13135 -3.13997 0.00067 0.00359 -3.13896 0.00058 -3.13437 3.13086 -0.00410 -0.00556 3.13453 3.13698 -0.00611 -3.09906 0.03592 -0.00248 3.13250 3.10154 -0.03856 0.00500 -3.13511 -0.00100 -3.13698 3.14043 0.00446 -1.10187 0.95572 3.07293 2.03987 -2.18573 -0.06851 0.00941 -3.13275 -3.13779 0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000030 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.558653e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 18 18 2 3 4 8 14 30 14 15 14 17 11 19 20 9 10 12 21 13 22 12 13 23 24 16 18 17 25 26 27 28 29 1.4705 1.4652 1.7012 1.7674 1.3943 1.0143 1.3391 1.3433 1.3368 1.3398 1.3727 1.0098 1.0098 1.4023 1.4007 1.385 1.0845 1.386 1.0829 1.4143 1.4132 1.0858 1.0859 1.4005 1.5031 1.3895 1.0831 1.0877 1.0951 1.0943 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 14 14 14 11 11 19 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 5 5 16 15 15 17 6 6 16 15 15 15 27 27 28 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 30 30 15 17 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 5 6 6 16 18 18 17 25 25 16 26 26 27 28 29 28 29 29 119.8286 101.6958 109.1083 108.4945 109.0363 107.968 127.4221 112.9201 115.5383 116.5562 114.9142 117.7252 117.7042 114.0648 119.2827 120.306 120.4112 119.8124 120.2055 119.9789 119.7367 119.8436 120.4197 120.6199 120.7006 118.6285 120.6587 119.8494 119.4908 120.7517 119.8039 119.4444 114.291 118.0883 127.6168 120.8368 116.7707 122.3925 117.0823 121.5633 121.3535 122.9884 116.1827 120.8289 110.0432 110.1765 111.6339 107.1145 108.7117 109.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 8 8 2 2 3 3 4 4 1 1 30 30 15 15 14 14 17 17 14 14 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 7 7 13 13 7 7 12 12 5 5 18 18 5 5 5 16 16 16 15 15 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 15 15 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 14 30 14 30 14 30 9 10 9 10 9 10 5 6 5 6 4 6 16 18 4 5 16 26 12 13 12 13 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 17 25 17 25 27 28 29 27 28 29 6 26 6 170.6978 14.7871 -62.0835 142.0058 55.9534 -99.9573 -28.5178 151.5935 -161.0809 19.0304 81.2304 -98.6582 -166.3038 14.3574 -10.9266 169.7346 -178.4737 0.7898 -0.5431 179.4649 178.9006 -0.3386 -0.3585 179.6725 -19.9454 162.6872 -162.7223 19.9102 -179.9517 0.6982 -0.0631 -179.4132 -179.907 0.0386 0.2055 -179.8488 0.0332 -179.5863 179.3848 -0.2347 -0.3187 179.5956 179.7359 -0.3498 -177.5632 2.0577 -0.142 179.4789 177.7052 -2.2094 0.2861 -179.6285 -0.0577 -179.7356 179.9338 0.2559 -63.1332 54.7581 176.0657 116.875 -125.2338 -3.9261 0.5393 -179.4931 -179.782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20829999999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2685,.3127,1.3247;2.6857,.7049,1.5463;.5586,-.1741,2.5391;.583,1.5891,.6013;-1.1533,2.7512,-.3312;-1.5119,.4737,.361;1.5908,-4.3066,-2.4933;1.3403,-1.0722,.1798;2.3239,-1.0904,-.8157;.4266,-2.1262,.2636;1.4814,-3.2182,-1.638;2.3949,-2.1473,-1.7156;.4969,-3.1893,-.6304;-.723,1.5768,.2167;-2.4205,2.8205,-.747;-3.2977,1.7326,-.6366;-2.7697,.5781,-.0687;-2.8648,4.1327,-1.3453;2.0588,-4.127,-3.3717;.7472,-4.8501,-2.6185;3.0433,-.2806,-.8763;-.3364,-2.1049,1.0317;3.165,-2.1563,-2.4822;-.2124,-4.0093,-.5542;-4.3261,1.7857,-.974;-3.3909,-.3109,.048;-2.7485,4.9422,-.617;-2.2419,4.3876,-2.2091;-3.9088,4.0985,-1.6651;1.0094,2.4746,.3685; 0.000000 1.487072 0.000000 1.488523 2.506561 0.000000 1.619387 2.469045 2.620026 0.000000 3.814892 4.738172 4.441464 2.287962 0.000000 2.947077 4.367864 3.074205 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0.58391 0.58725 0.60020 0.60811 0.61771 0.62366 0.63767 0.64660 0.65516 0.66172 0.67400 0.67789 0.68449 0.69890 0.72079 0.73256 0.75481 0.76289 0.76483 0.77994 0.79121 0.80111 0.80934 0.82014 0.82558 0.83984 0.84282 0.84726 0.85483 0.85509 0.86256 0.86911 0.87410 0.88322 0.88943 0.89814 0.90778 0.92841 0.92904 0.93922 0.96556 0.97192 0.98187 0.98997 1.00085 1.01052 1.03486 1.04665 1.06338 1.08231 1.08970 1.11288 1.11470 1.13738 1.14407 1.15318 1.15992 1.17605 1.19622 1.21253 1.23614 1.24178 1.25597 1.27784 1.29248 1.29704 1.30488 1.33241 1.35366 1.37829 1.38721 1.38992 1.39828 1.40563 1.41833 1.43373 1.44427 1.47304 1.49866 1.50202 1.53848 1.59041 1.61776 1.66618 1.69461 1.71398 1.72625 1.72900 1.73547 1.74488 1.75628 1.77368 1.79780 1.80326 1.80660 1.82661 1.83172 1.83894 1.85390 1.85625 1.86175 1.86902 1.87916 1.91104 1.92374 1.94458 1.94954 1.95422 1.96311 1.97817 1.99558 2.01985 2.02758 2.03845 2.05277 2.05738 2.06599 2.07906 2.08358 2.09706 2.11938 2.12448 2.14152 2.15607 2.17343 2.17740 2.20070 2.23121 2.23918 2.25499 2.26968 2.30852 2.31576 2.31807 2.33726 2.34219 2.35765 2.36428 2.38284 2.39881 2.40342 2.43937 2.45128 2.46315 2.47398 2.47555 2.48695 2.48907 2.49296 2.50707 2.51709 2.54894 2.55408 2.57491 2.58426 2.59630 2.59946 2.64581 2.65223 2.66148 2.69201 2.69977 2.71066 2.72541 2.73745 2.75615 2.76250 2.77529 2.80098 2.83083 2.83973 2.86165 2.86547 2.87846 2.96757 2.99323 3.00827 3.05705 3.10997 3.17792 3.18449 3.20160 3.24390 3.24914 3.26140 3.28931 3.29519 3.36140 3.41622 3.42173 3.46220 3.49901 3.57890 3.70269 3.77246 3.81419 3.99531 4.03505 4.04720 4.11658 4.11899 4.14967 4.18008 4.18063 4.22657 4.25133 4.35297 4.39032 4.42757 4.43121 4.48704 4.67066 4.79796 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 1.215738 -0.578440 -0.559434 -0.688231 -0.533454 -0.487327 -0.664045 -0.204534 -0.090782 -0.072789 0.297051 -0.124985 -0.128699 0.642854 0.299865 -0.138291 0.115819 -0.371410 0.293597 0.293517 0.132407 0.131316 0.114894 0.113683 0.121377 0.130183 0.146631 0.143842 0.129546 0.320103 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6977 -2.5389 -10.2239 11.5344 -100.7477 -86.5120 -109.4726 -7.0472 -10.0380 10.5547 -1.8370 12.3988 -10.5618 -7.0472 -10.0380 10.5547 -100.8242 -44.9852 -60.5889 -39.0537 21.3251 -40.2305 -1.7413 -49.6628 -62.8270 25.6738 -2317.3998 -2844.5117 -1246.7005 731.9776 -152.2996 814.0368 -28.5076 -226.9346 -44.3184 -891.6357 -599.4651 -519.1529 -108.6516 -39.8057 177.5977 0 -1194.0294236 8.058E-9 1.031E-6 -1.3657401,9.2182024,-7.8524623,-5.2394221,-7.4629748,7.8471274 C01 [X(C11H12N4O2S1)] -1.8482176 -0.9988675 -4.0223733 -0.000000270 -0.000000820 -0.000000185 0.000000333 -0.000001102 0.000000139 -0.000000385 -0.000000100 -0.000000006 0.000000247 -0.000000399 -0.000000015 0.000001391 0.000000311 -0.000000317 -0.000000151 0.000000547 0.000000110 -0.000001818 -0.000001037 0.000000602 -0.000000336 -0.000000428 0.000000395 -0.000000494 -0.000001468 0.000000214 -0.000001201 -0.000000319 0.000000263 -0.000001567 -0.000000876 0.000000067 -0.000000922 -0.000001341 0.000000421 -0.000001552 -0.000000387 0.000000346 0.000001041 0.000000825 -0.000000248 0.000001354 0.000001476 -0.000000064 0.000000914 0.000001475 -0.000000282 0.000000493 0.000001203 -0.000000596 0.000002304 0.000001039 -0.000000527 -0.000001775 -0.000001332 0.000000505 -0.000002229 -0.000000586 0.000000408 -0.000000104 -0.000001667 0.000000270 -0.000001156 0.000000118 0.000000156 -0.000000833 -0.000001847 0.000000405 -0.000001989 -0.000000010 0.000000348 0.000000943 0.000002112 -0.000000507 -0.000000233 0.000001753 -0.000000063 0.000002442 0.000001148 -0.000000576 0.000002174 0.000000821 -0.000000561 0.000002080 0.000001653 -0.000000579 0.000001299 -0.000000761 -0.000000122 252.20829999999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3623,.2065,1.4684;2.7185,.7602,1.5967;.6585,-.2809,2.6575;.5052,1.5352,.8409;-1.1184,2.6488,-.3412;-1.5814,.4954,.6149;1.4495,-4.0774,-2.6495;1.3704,-1.0657,.2415;2.3015,-1.0032,-.8052;.4546,-2.1232,.3136;1.4013,-3.0701,-1.7182;2.317,-1.9937,-1.7732;.4727,-3.1155,-.6538;-.799,1.546,.3481;-2.3751,2.7211,-.8101;-3.2851,1.6799,-.5882;-2.8277,.5825,.1309;-2.7424,3.9625,-1.5738;1.9226,-3.8888,-3.5214;.6378,-4.6711,-2.7415;3.0153,-.1881,-.8526;-.262,-2.161,1.1245;3.0421,-1.9495,-2.5801;-.2324,-3.9392,-.5953;-4.2998,1.724,-.9644;-3.4806,-.2641,.3314;-2.6725,4.8391,-.9212;-2.0415,4.1189,-2.3994;-3.7562,3.9037,-1.9737;1.1132,2.2651,.4851; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20829999999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3623,.2065,1.4684;2.7185,.7602,1.5967;.6585,-.2809,2.6575;.5052,1.5352,.8409;-1.1184,2.6488,-.3412;-1.5814,.4954,.6149;1.4495,-4.0774,-2.6495;1.3704,-1.0657,.2415;2.3015,-1.0032,-.8052;.4546,-2.1232,.3136;1.4013,-3.0701,-1.7182;2.317,-1.9937,-1.7732;.4727,-3.1155,-.6538;-.799,1.546,.3481;-2.3751,2.7211,-.8101;-3.2851,1.6799,-.5882;-2.8277,.5825,.1309;-2.7424,3.9625,-1.5738;1.9226,-3.8888,-3.5214;.6378,-4.6711,-2.7415;3.0153,-.1881,-.8526;-.262,-2.161,1.1245;3.0421,-1.9495,-2.5801;-.2324,-3.9392,-.5952;-4.2998,1.724,-.9644;-3.4806,-.2641,.3314;-2.6725,4.8391,-.9212;-2.0415,4.1189,-2.3994;-3.7562,3.9037,-1.9737;1.1132,2.2651,.4851; 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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 18 18 2 3 4 8 14 30 14 15 14 17 11 19 20 9 10 12 21 13 22 12 13 23 24 16 18 17 25 26 27 28 29 1.4705 1.4652 1.7012 1.7674 1.3943 1.0143 1.3391 1.3433 1.3368 1.3398 1.3727 1.0098 1.0098 1.4023 1.4007 1.385 1.0845 1.386 1.0829 1.4143 1.4132 1.0858 1.0859 1.4005 1.5031 1.3895 1.0831 1.0877 1.0951 1.0943 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 14 14 14 11 11 19 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 5 5 16 15 15 17 6 6 16 15 15 15 27 27 28 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 30 30 15 17 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 5 6 6 16 18 18 17 25 25 16 26 26 27 28 29 28 29 29 119.8286 101.6958 109.1083 108.4945 109.0363 107.968 127.4221 112.9201 115.5383 116.5562 114.9142 117.7252 117.7042 114.0648 119.2827 120.306 120.4112 119.8124 120.2055 119.9789 119.7367 119.8436 120.4197 120.6199 120.7006 118.6285 120.6587 119.8494 119.4908 120.7517 119.8039 119.4444 114.291 118.0883 127.6168 120.8368 116.7707 122.3925 117.0823 121.5633 121.3535 122.9884 116.1827 120.8289 110.0432 110.1765 111.6339 107.1145 108.7117 109.0399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 8 8 2 2 3 3 4 4 1 1 30 30 15 15 14 14 17 17 14 14 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 7 7 13 13 7 7 12 12 5 5 18 18 5 5 5 16 16 16 15 15 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 15 15 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 14 30 14 30 14 30 9 10 9 10 9 10 5 6 5 6 4 6 16 18 4 5 16 26 12 13 12 13 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 17 25 17 25 27 28 29 27 28 29 6 26 6 26 170.6978 14.7871 -62.0835 142.0058 55.9534 -99.9573 -28.5178 151.5935 -161.0809 19.0304 81.2304 -98.6582 -166.3038 14.3574 -10.9266 169.7346 -178.4737 0.7898 -0.5431 179.4649 178.9006 -0.3386 -0.3585 179.6725 -19.9454 162.6872 -162.7223 19.9102 -179.9517 0.6982 -0.0631 -179.4132 -179.907 0.0386 0.2055 -179.8488 0.0332 -179.5863 179.3848 -0.2347 -0.3187 179.5956 179.7359 -0.3498 -177.5632 2.0577 -0.142 179.4789 177.7052 -2.2094 0.2861 -179.6285 -0.0577 -179.7356 179.9338 0.2559 -63.1332 54.7581 176.0657 116.875 -125.2338 -3.9261 0.5393 -179.4931 -179.782 0.1856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00164 0.00194 0.00501 0.00777 0.00862 0.01036 0.01362 0.01461 0.01482 0.01749 0.01919 0.02029 0.02090 0.02155 0.02212 0.02663 0.02748 0.02767 0.02876 0.02933 0.03999 0.05102 0.05542 0.05696 0.09406 0.11060 0.11227 0.11326 0.11475 0.11788 0.12314 0.12352 0.12402 0.12795 0.13098 0.14145 0.14205 0.14332 0.15752 0.16787 0.17327 0.17880 0.18600 0.19179 0.19756 0.20107 0.21094 0.21358 0.22069 0.22198 0.22916 0.25004 0.26766 0.27111 0.31386 0.31805 0.32966 0.33817 0.34447 0.35022 0.35590 0.35968 0.36079 0.36441 0.36593 0.37020 0.37243 0.37644 0.42209 0.44163 0.45612 0.45745 0.46191 0.46326 0.47315 0.47700 0.49740 0.51779 0.52013 0.53722 0.58011 0.58639 0.59885 Angle between quadratic step and forces= 80.34 degrees. 1 2 0.00003137 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.77892 2.76888 3.21471 3.33997 2.63485 1.91675 2.53057 2.53846 2.52621 2.53181 2.59403 1.90822 1.90827 2.65003 2.64700 2.61729 2.04944 2.61910 2.04630 2.67259 2.67060 2.05188 2.05198 2.64657 2.84042 2.62582 2.04680 2.05551 2.06945 2.06791 2.06252 2.09140 1.77493 1.90430 1.89359 1.90304 1.88440 2.22393 1.97083 2.01652 2.03429 2.00563 2.05469 2.05433 1.99081 2.08188 2.09974 2.10157 2.09112 2.09798 2.09403 2.08980 2.09167 2.10172 2.10521 2.10662 2.07046 2.10589 2.09177 2.08551 2.10751 2.09097 2.08470 1.99475 2.06103 2.22733 2.10900 2.03803 2.13615 2.04347 2.12168 2.11802 2.14655 2.02777 2.10886 1.92062 1.92294 1.94838 1.86950 1.89738 1.90311 2.97924 0.25808 -1.08356 2.47847 0.97657 -1.74458 -0.49773 2.64581 -2.81139 0.33214 1.41774 -1.72191 -2.90255 0.25058 -0.19071 2.96243 -3.11495 0.01379 -0.00948 3.13225 3.12240 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0.25810 -1.08358 2.47849 0.97656 -1.74456 -0.49774 2.64580 -2.81141 0.33213 1.41772 -1.72192 -2.90252 0.25062 -0.19071 2.96242 -3.11495 0.01378 -0.00948 3.13225 3.12241 -0.00590 -0.00626 3.13588 -0.34811 2.83943 -2.84004 0.34751 -3.14074 0.01219 -0.00110 -3.13135 -3.13998 0.00067 0.00359 -3.13896 0.00058 -3.13437 3.13086 -0.00410 -0.00556 3.13453 3.13698 -0.00610 -3.09906 0.03591 -0.00248 3.13250 3.10154 -0.03856 0.00500 -3.13511 -0.00100 -3.13697 3.14044 0.00447 -1.10192 0.95567 3.07289 2.03982 -2.18577 -0.06855 0.00941 -3.13275 -3.13779 0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000125 0.000031 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.089450e-11 6-31G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.470541 0.000000 1.465228 2.540254 0.000000 1.701153 2.463869 2.573358 0.000000 3.923434 4.695130 4.553368 2.296407 0.000000 3.078498 4.418531 3.129277 2.342293 2.401177 0.000000 5.942752 6.560710 6.572961 6.676566 7.560766 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-1194.02942360 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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=1620229485. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.97D-14 1.08D-09 XBig12= 2.10D+02 7.86D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.97D-14 1.08D-09 XBig12= 3.52D+01 8.99D-01. 90 vectors produced by pass 2 Test12= 1.97D-14 1.08D-09 XBig12= 2.36D-01 5.71D-02. 90 vectors produced by pass 3 Test12= 1.97D-14 1.08D-09 XBig12= 1.10D-03 3.39D-03. 90 vectors produced by pass 4 Test12= 1.97D-14 1.08D-09 XBig12= 2.50D-06 1.68D-04. 76 vectors produced by pass 5 Test12= 1.97D-14 1.08D-09 XBig12= 2.78D-09 4.62D-06. 20 vectors produced by pass 6 Test12= 1.97D-14 1.08D-09 XBig12= 2.90D-12 1.32D-07. 3 vectors produced by pass 7 Test12= 1.97D-14 1.08D-09 XBig12= 3.12D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 549 with 93 vectors. Isotropic polarizability for W= 0.000000 215.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6963.200S Fri Oct 1 02:48:25 2021 -14.34355 -14.34171 -10.30665 -10.25416 -10.24999 -10.24480 -10.22069 -10.21291 -10.21128 -10.19947 -10.19799 -10.19698 -10.18903 -8.15148 -6.11693 -6.11576 -6.11421 -1.12115 -1.01298 -1.01027 -0.93322 -0.92550 -0.90171 -0.85957 -0.79705 -0.76217 -0.76153 -0.73137 -0.68866 -0.65823 -0.63556 -0.62975 -0.59233 -0.55731 -0.55306 -0.53080 -0.52413 -0.50971 -0.49646 -0.48507 -0.46226 -0.45713 -0.45213 -0.43974 -0.43303 -0.42925 -0.41797 -0.41037 -0.40629 -0.39686 -0.38963 -0.35731 -0.35614 -0.34805 -0.33499 -0.32691 -0.32179 -0.31362 -0.31216 -0.30568 -0.26865 -0.26068 -0.25304 -0.21881 -0.04352 -0.02962 -0.01348 -0.01206 0.05734 0.08296 0.08658 0.09153 0.10997 0.11081 0.11763 0.12403 0.12796 0.12851 0.14695 0.15905 0.16168 0.16957 0.17925 0.18675 0.19104 0.20377 0.22052 0.23651 0.24371 0.26464 0.28776 0.30070 0.30892 0.32057 0.32544 0.33980 0.34559 0.35950 0.36479 0.37945 0.41172 0.44340 0.48004 0.49723 0.50262 0.51158 0.52456 0.52584 0.53697 0.54294 0.54482 0.55373 0.56976 0.57115 0.58115 0.58277 0.58391 0.58725 0.60020 0.60811 0.61771 0.62366 0.63767 0.64660 0.65516 0.66172 0.67400 0.67789 0.68449 0.69890 0.72079 0.73256 0.75481 0.76289 0.76483 0.77994 0.79121 0.80111 0.80934 0.82014 0.82558 0.83984 0.84282 0.84726 0.85483 0.85509 0.86256 0.86911 0.87410 0.88322 0.88943 0.89814 0.90778 0.92841 0.92904 0.93922 0.96556 0.97192 0.98187 0.98997 1.00085 1.01052 1.03486 1.04665 1.06338 1.08231 1.08970 1.11288 1.11470 1.13738 1.14407 1.15318 1.15992 1.17605 1.19622 1.21253 1.23614 1.24178 1.25597 1.27784 1.29248 1.29704 1.30488 1.33241 1.35366 1.37829 1.38721 1.38992 1.39828 1.40563 1.41833 1.43373 1.44427 1.47304 1.49866 1.50202 1.53848 1.59041 1.61776 1.66618 1.69461 1.71398 1.72625 1.72900 1.73547 1.74488 1.75628 1.77368 1.79780 1.80326 1.80660 1.82661 1.83172 1.83894 1.85390 1.85625 1.86175 1.86902 1.87916 1.91104 1.92374 1.94458 1.94954 1.95422 1.96311 1.97817 1.99558 2.01985 2.02758 2.03845 2.05277 2.05738 2.06599 2.07906 2.08358 2.09706 2.11938 2.12448 2.14152 2.15607 2.17343 2.17740 2.20070 2.23121 2.23918 2.25499 2.26968 2.30852 2.31576 2.31807 2.33726 2.34219 2.35765 2.36428 2.38284 2.39881 2.40342 2.43937 2.45128 2.46315 2.47398 2.47555 2.48695 2.48907 2.49296 2.50707 2.51709 2.54894 2.55408 2.57491 2.58426 2.59630 2.59946 2.64581 2.65223 2.66148 2.69201 2.69977 2.71066 2.72541 2.73745 2.75615 2.76250 2.77529 2.80098 2.83083 2.83973 2.86165 2.86547 2.87846 2.96757 2.99323 3.00827 3.05705 3.10997 3.17792 3.18449 3.20160 3.24390 3.24914 3.26140 3.28931 3.29519 3.36140 3.41622 3.42173 3.46220 3.49901 3.57890 3.70269 3.77246 3.81419 3.99531 4.03505 4.04720 4.11658 4.11899 4.14967 4.18008 4.18063 4.22657 4.25133 4.35297 4.39032 4.42757 4.43121 4.48704 4.67066 4.79796 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 1.215737 -0.578439 -0.559434 -0.688232 -0.533455 -0.487327 -0.664044 -0.204534 -0.090783 -0.072790 0.297050 -0.124985 -0.128698 0.642855 0.299863 -0.138291 0.115820 -0.371410 0.293597 0.293517 0.132407 0.131317 0.114894 0.113683 0.121377 0.130183 0.146631 0.143842 0.129546 0.320103 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N N N C C C C C C C C C C C 1.215737 -0.578439 -0.559434 -0.368130 -0.533455 -0.487327 -0.076930 -0.204534 0.041624 0.058527 0.297050 -0.010091 -0.015016 0.642855 0.299863 -0.016914 0.246002 0.048609 0.00000 216.812 7.586 240.120 -3.035 23.519 189.319 260.202 32.137 282.589 -8.853 21.587 234.107 -6.5256 -5.0084 -0.0020 -0.0008 0.0020 7.8424 18.0919 30.2969 37.5099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7948 30.0551 37.4930 47.1177 82.9622 110.3673 162.2979 166.8394 197.3959 222.7892 250.4435 279.4167 299.5891 340.3176 363.1223 395.1823 405.8325 415.8913 421.5335 441.3726 450.5976 471.8066 502.2095 527.9955 547.3214 558.8316 627.4456 644.6102 666.6529 680.9231 710.3347 800.2783 803.8945 814.8960 820.7148 832.5458 838.5754 846.2330 957.5381 964.6024 972.9947 1006.9674 1009.9008 1015.8903 1055.2426 1061.0651 1076.9997 1079.8167 1124.8934 1136.2803 1157.5017 1209.9080 1267.7572 1272.4981 1296.4758 1334.2435 1339.2958 1349.1443 1362.8734 1381.7024 1414.1779 1454.5020 1478.7219 1478.8085 1484.5802 1503.6717 1540.4737 1611.8463 1613.1080 1629.6871 1644.1069 1663.9902 3055.8287 3118.3014 3152.6267 3180.2060 3195.2522 3196.1182 3220.2743 3232.0962 3239.7744 3590.2933 3601.2761 3703.1510 5.0145 3.5875 1.1011 3.8657 6.2152 6.9026 6.4905 6.2349 3.9313 5.9832 5.3036 9.1677 10.4296 5.4016 4.0532 3.0663 1.2222 1.5633 2.0350 4.0817 3.5564 1.1802 3.5698 7.2902 5.6603 5.7492 3.5425 6.9340 7.0752 7.5824 3.7325 5.4564 8.2933 5.3158 1.2853 1.8108 1.2040 4.8121 1.2560 1.3186 2.2889 1.4079 7.3709 3.5691 1.9955 1.6279 1.4381 4.3227 5.0576 1.4332 1.1852 1.2028 5.3591 2.4367 5.4998 1.5251 2.0949 2.8060 2.5520 4.5102 1.2537 3.2918 2.0805 1.2735 1.1515 2.6600 2.5290 5.7987 6.2931 5.9516 3.2748 1.3757 1.0373 1.1004 1.1032 1.0911 1.0904 1.0893 1.0937 1.0948 1.0927 1.0474 1.0770 1.1017 0.0009 0.0019 0.0009 0.0051 0.0252 0.0495 0.1007 0.1023 0.0903 0.1750 0.1960 0.4217 0.5515 0.3686 0.3149 0.2821 0.1186 0.1593 0.2130 0.4685 0.4254 0.1548 0.5305 1.1974 0.9990 1.0578 0.8217 1.6976 1.8526 2.0714 1.1096 2.0589 3.1577 2.0798 0.5101 0.7395 0.4988 2.0303 0.6785 0.7229 1.2767 0.8411 4.4292 2.1702 1.3092 1.0798 0.9828 2.9697 3.7707 1.0903 0.9356 1.0374 5.0747 2.3247 5.4466 1.5996 2.2140 3.0092 2.7928 5.0731 1.4773 4.1031 2.6803 1.6408 1.4953 3.5435 3.5360 8.8762 9.6480 9.3131 5.2155 2.2443 5.7072 6.3045 6.4602 6.5017 6.5589 6.5563 6.6823 6.7385 6.7573 7.9550 8.2295 8.9010 2.2816 0.4800 0.8640 0.2106 1.5176 0.9771 2.9752 2.8090 1.4169 4.2803 7.6136 3.4161 7.9936 88.3639 9.9246 23.6544 29.5611 561.2223 118.8179 4.8446 1.2272 199.7583 45.2467 128.9691 8.8686 224.8227 6.3702 0.8473 120.4059 13.3714 11.4333 95.8776 30.8709 188.6144 9.3458 74.2414 20.2901 35.3814 0.0427 0.6673 77.4464 0.0429 24.3102 5.8131 79.1583 10.7416 1.4628 128.8860 585.3760 8.7766 21.4958 13.9622 59.9381 38.2399 136.1754 3.0566 103.3717 135.0273 21.8967 15.3065 10.4154 977.3309 32.4109 4.1767 77.6791 10.8288 75.5206 231.7879 66.4608 386.7077 189.7162 389.4461 11.6298 11.8795 21.1904 29.9106 14.9236 14.9618 4.1043 6.2414 1.2989 112.7723 139.4431 47.5042 -0.02 0.00 -0.07 -0.02 0.00 -0.05 -0.05 0.03 -0.07 -0.00 -0.02 -0.11 -0.05 0.08 0.04 -0.01 0.01 -0.10 0.15 -0.15 0.09 0.01 -0.03 -0.03 0.09 -0.10 0.03 -0.02 -0.00 -0.06 0.10 -0.11 0.05 0.14 -0.13 0.07 0.02 -0.04 -0.02 -0.02 0.02 -0.05 -0.07 0.11 0.11 -0.06 0.10 0.07 -0.03 0.05 -0.03 -0.10 0.17 0.21 0.22 -0.19 0.12 0.14 -0.13 0.05 0.12 -0.12 0.06 -0.08 0.05 -0.11 0.20 -0.19 0.13 -0.01 -0.02 -0.05 -0.08 0.13 0.12 -0.03 0.03 -0.06 -0.04 0.13 0.26 -0.16 0.21 0.17 -0.13 0.22 0.28 -0.00 0.01 -0.07 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.05 -0.03 0.03 0.12 0.00 0.03 -0.04 0.01 0.00 -0.01 0.14 -0.09 0.10 -0.11 0.10 -0.12 0.01 0.03 -0.03 0.14 -0.08 0.09 -0.11 0.11 -0.13 -0.01 -0.00 0.03 -0.01 -0.04 -0.02 -0.04 -0.00 0.08 -0.04 0.04 0.15 0.01 -0.10 -0.11 0.12 -0.01 0.02 -0.05 0.12 -0.14 0.23 -0.16 0.19 -0.20 0.17 -0.20 0.23 -0.15 0.17 -0.21 0.19 -0.22 -0.05 0.00 0.11 -0.06 0.07 0.22 0.15 -0.03 -0.21 -0.07 -0.24 -0.20 -0.04 -0.06 0.00 0.00 -0.04 -0.07 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.02 0.02 -0.02 0.01 0.01 -0.00 -0.00 -0.01 0.02 -0.02 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.02 -0.00 -0.02 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.04 0.03 -0.03 0.04 -0.04 0.02 -0.03 0.03 -0.03 0.05 -0.04 0.02 -0.01 0.03 0.03 -0.01 0.02 0.01 0.57 0.09 -0.21 -0.30 -0.35 -0.37 -0.17 0.22 0.41 -0.00 -0.00 0.00 -0.03 -0.03 -0.02 -0.03 -0.03 -0.00 -0.04 -0.05 -0.03 -0.02 -0.02 -0.00 0.03 -0.02 -0.07 -0.09 0.09 0.13 0.14 -0.05 0.00 -0.01 -0.01 -0.03 -0.06 0.05 -0.07 0.07 -0.08 0.00 0.08 -0.03 -0.01 -0.01 0.04 -0.06 0.11 -0.09 0.01 -0.03 0.02 0.02 0.01 0.03 -0.02 -0.06 0.12 0.11 -0.11 0.14 0.18 0.07 -0.01 -0.11 0.10 -0.02 -0.01 0.19 -0.12 0.04 -0.12 0.10 -0.10 0.10 -0.13 0.03 -0.04 0.09 -0.09 0.18 -0.15 0.05 -0.07 0.16 0.14 -0.16 0.21 0.27 -0.23 -0.01 -0.07 0.28 0.11 0.10 0.19 -0.12 -0.38 -0.00 -0.06 -0.07 0.00 0.00 -0.03 0.02 -0.01 -0.14 0.14 -0.12 0.01 -0.07 0.09 0.25 -0.03 0.06 0.15 -0.03 0.03 0.09 0.15 -0.16 0.15 -0.12 0.09 -0.13 -0.09 0.05 -0.10 -0.12 0.09 -0.12 0.02 -0.05 0.02 -0.02 -0.01 -0.03 -0.07 0.04 -0.05 -0.05 0.06 0.16 0.03 0.00 0.00 0.06 -0.06 -0.13 0.03 -0.03 -0.07 0.06 -0.01 -0.03 0.22 -0.26 0.17 0.20 -0.23 0.16 -0.09 0.05 -0.11 -0.15 0.13 -0.14 0.02 -0.06 0.00 -0.06 0.03 -0.03 0.11 -0.12 -0.27 0.04 -0.06 -0.15 0.09 0.01 -0.06 0.06 -0.06 -0.04 0.06 0.00 -0.03 -0.09 0.10 0.24 0.06 -0.00 0.00 -0.00 0.19 -0.15 0.23 -0.06 0.08 -0.15 -0.11 0.06 -0.05 -0.06 0.05 -0.23 -0.05 -0.02 -0.11 0.06 -0.06 0.11 -0.05 0.06 0.11 -0.07 0.05 0.10 -0.04 0.07 0.00 -0.00 0.01 0.06 -0.05 0.04 0.05 -0.02 0.05 -0.15 -0.10 0.04 -0.01 0.05 -0.02 -0.08 0.09 -0.11 -0.20 0.05 -0.10 0.15 0.11 0.00 -0.13 0.09 -0.07 -0.15 0.12 -0.06 0.13 -0.08 0.06 0.12 -0.04 0.09 0.05 -0.06 0.03 0.03 -0.00 0.05 -0.06 0.16 -0.18 -0.27 0.09 -0.16 0.21 0.08 0.04 0.21 0.07 0.04 0.16 0.23 -0.05 -0.22 -0.04 0.09 0.01 -0.02 0.04 0.04 -0.05 -0.16 0.15 0.13 0.18 0.00 -0.08 -0.06 0.07 -0.13 -0.16 0.01 -0.10 -0.11 0.21 0.04 0.05 -0.14 -0.03 0.08 -0.16 0.08 0.08 -0.17 -0.02 -0.02 -0.01 0.07 0.00 -0.10 0.14 0.03 -0.11 0.04 -0.08 0.03 -0.12 -0.12 0.03 -0.02 -0.01 -0.04 0.06 0.09 -0.03 -0.01 -0.01 0.06 0.04 0.08 0.29 0.06 0.10 0.30 -0.07 -0.02 -0.19 0.11 0.14 -0.21 -0.06 -0.06 -0.08 0.20 0.05 -0.10 0.02 -0.16 -0.08 0.15 0.23 -0.05 0.01 -0.00 0.11 -0.02 0.15 0.04 0.08 0.08 0.04 0.12 0.11 -0.00 -0.06 -0.03 0.04 0.01 0.02 -0.02 0.11 0.22 -0.03 -0.16 -0.09 -0.03 -0.06 0.02 0.05 -0.14 -0.11 -0.02 -0.12 -0.11 -0.04 -0.12 0.18 0.11 0.11 -0.07 0.04 0.08 -0.14 0.03 0.19 -0.04 -0.05 0.04 0.02 -0.05 0.04 -0.10 -0.07 0.17 -0.00 0.01 -0.13 -0.08 0.02 -0.03 0.01 -0.06 0.06 0.12 -0.05 -0.02 -0.01 0.08 0.01 0.04 -0.04 -0.27 0.15 -0.04 -0.13 0.28 0.06 0.06 -0.21 0.05 0.27 -0.02 -0.08 -0.03 -0.14 -0.12 0.21 0.04 -0.11 0.17 0.25 -0.08 0.00 -0.02 0.10 -0.02 0.08 0.11 0.02 0.07 0.09 0.08 0.02 -0.08 0.01 0.08 0.01 -0.00 0.00 0.01 -0.00 0.04 -0.03 0.02 -0.02 0.02 -0.02 -0.05 0.05 -0.09 -0.13 -0.09 0.10 0.23 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.01 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