Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 11-Jun-2019 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 268.2076999999998 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9958,5.3814,-1.393;1.2683,5.1784,-2.8104;3.396,4.5969,-1.4384;-.0615,-.7357,-.316;.9911,4.6675,-.1978;1.4815,2.4377,-.8626;3.2166,11.1663,-.8618;1.2307,1.1535,-.8834;2.2887,7.1068,-1.1189;1.3745,8.0727,-1.5872;3.4815,7.5288,-.4951;2.8941,9.8592,-.9088;1.6768,9.4446,-1.4875;3.788,8.898,-.3965;.7147,3.3383,-.1879;-.4029,2.8464,.5141;-.6817,1.4668,.4881;.1732,.6082,-.2296;.6986,-1.5046,.633;4.1867,11.4468,-.8442;2.4883,11.8658,-.8442;.4291,7.7572,-2.0286;4.1719,6.7911,-.0861;.9686,10.1855,-1.8583;4.7177,9.214,.0767;-1.0458,3.5269,1.0723;-1.548,1.0688,1.0166;.414,-1.2167,1.645;.496,-2.5655,.4865;1.7618,-1.3141,.4865; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 19 19 19 2 3 5 9 18 19 15 8 15 12 20 21 18 10 11 13 22 14 23 13 14 24 25 16 17 26 18 27 28 29 30 1.6062 1.6056 1.7169 1.7714 1.367 1.4387 1.3577 1.3087 1.3617 1.3471 1.01 1.01 1.3576 1.41 1.4107 1.4083 1.09 1.4066 1.09 1.4102 1.409 1.09 1.09 1.4084 1.4077 1.09 1.4082 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 5 18 1 8 12 12 20 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 5 5 6 15 15 17 16 16 18 4 4 8 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 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 19 19 19 19 19 19 3 5 9 5 9 9 19 15 15 20 21 21 18 10 11 11 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 6 16 16 17 26 26 18 27 27 8 17 17 28 29 30 29 30 30 107.9562 107.2601 109.5435 109.078 109.6411 113.2089 113.143 122.0946 123.2957 119.9996 119.9999 120.0004 122.3931 120.573 119.9707 119.3571 120.3031 119.9052 119.7917 120.4251 119.9331 119.6418 120.4158 119.8247 119.7512 120.0522 119.9078 120.04 120.0231 119.9004 120.0765 121.9527 120.4708 117.5691 119.3574 120.3485 120.2941 119.1194 120.4208 120.4598 119.8757 121.8281 118.2615 109.4713 109.4712 109.4709 109.4716 109.4714 109.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 9 2 2 3 3 5 5 19 19 18 18 18 1 1 15 8 8 20 20 21 21 6 6 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 7 7 14 14 7 7 13 13 5 5 6 6 15 15 26 26 16 16 27 27 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 9 9 9 9 9 9 18 18 19 19 19 15 15 8 15 15 12 12 12 12 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 10 11 10 11 10 11 8 17 28 29 30 6 16 18 5 16 13 14 13 14 4 17 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 17 26 17 26 18 27 18 27 4 8 4 8 63.0063 -53.6762 -176.0387 34.2793 -142.075 152.5757 -23.7786 -85.3759 98.2698 84.5976 -97.5855 62.1847 -177.8148 -57.8155 18.7556 -160.2292 0.1372 -179.2097 -0.1967 -152.8908 26.0634 27.109 -153.9369 178.2168 0.3226 -173.5347 6.4661 2.8418 -177.1574 173.4147 -6.5853 -2.984 177.016 -0.4487 179.551 179.5506 -0.4498 0.7263 -179.273 -179.2737 0.727 177.1268 -2.8728 -1.8281 178.1722 -177.2714 2.7279 1.6897 -178.3109 178.826 -1.1742 -0.2023 179.7975 0.644 -179.3566 -179.3557 0.6437 -178.5518 -0.7009 1.4487 179.2997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00488 0.00622 0.01127 0.01314 0.01462 0.01638 0.01850 0.01950 0.01968 0.01972 0.01973 0.01986 0.01988 0.02009 0.02023 0.02147 0.02160 0.02225 0.02389 0.02816 0.03775 0.04527 0.10015 0.10540 0.12522 0.13806 0.14255 0.15658 0.15911 0.15963 0.16000 0.16019 0.16053 0.16070 0.16090 0.16242 0.16381 0.19756 0.20841 0.21863 0.22309 0.22470 0.23303 0.23966 0.24865 0.24956 0.25106 0.25174 0.25318 0.26374 0.27947 0.30340 0.32265 0.34740 0.34779 0.34810 0.34815 0.34816 0.34817 0.34831 0.34933 0.35151 0.38695 0.39453 0.40280 0.40958 0.41385 0.42327 0.43037 0.43498 0.44042 0.44297 0.45982 0.46538 0.47597 0.48326 0.50518 0.51178 0.51572 0.52072 0.56108 0.59194 0.59895 -3.20616942e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.82209 2.82235 3.05651 3.39021 2.57330 2.70276 2.58653 2.56144 2.54673 2.62396 1.91124 1.91125 2.48532 2.64210 2.63957 2.62688 2.05033 2.62886 2.04972 2.66437 2.66235 2.05356 2.05361 2.71105 2.57857 2.04999 2.67756 2.05015 2.06767 2.06097 2.06782 1.99827 1.99517 1.85036 1.99687 1.84985 1.73977 2.04046 2.09837 2.09810 2.01704 2.01798 1.95358 2.10308 2.09796 2.09805 2.08717 2.10028 2.09001 2.09286 2.10046 2.08509 2.09761 2.10678 2.10745 2.06761 2.10543 2.09335 2.08439 2.10539 2.09338 2.08441 2.15057 2.03373 2.09889 2.07868 2.07635 2.12816 2.03867 2.14441 2.10011 2.09837 2.03587 2.14895 1.94174 1.84275 1.94171 1.92164 1.89431 1.92163 1.16955 -1.18319 3.13475 0.60612 -2.53161 2.73662 -0.40111 -1.46938 1.67608 -0.00154 3.14030 1.05790 -3.14090 -1.05654 0.00249 -3.13971 -0.00076 -3.13965 0.00258 2.76554 -0.43281 0.43512 -2.76322 3.14040 -0.00145 3.13685 -0.01254 -0.00858 3.12522 -3.13762 0.01154 0.00780 -3.12622 0.00304 3.13909 -3.13074 0.00531 -0.00149 -3.13863 3.13248 -0.00467 3.08935 -0.04672 0.00324 -3.13284 -3.09011 0.04706 -0.00402 3.13315 3.13995 -0.00166 -0.00223 3.13935 0.00013 -3.14149 -3.14144 0.00012 -3.14013 0.00172 0.00149 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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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-0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00001 0.00001 0.00002 0.00002 -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 0.00001 0.00000 0.00001 0.00000 2.82209 2.82235 3.05651 3.39021 2.57330 2.70276 2.58653 2.56144 2.54673 2.62396 1.91124 1.91125 2.48532 2.64209 2.63957 2.62688 2.05033 2.62886 2.04972 2.66437 2.66235 2.05356 2.05361 2.71105 2.57857 2.04999 2.67756 2.05015 2.06767 2.06097 2.06782 1.99827 1.99517 1.85036 1.99687 1.84986 1.73977 2.04046 2.09837 2.09810 2.01704 2.01798 1.95358 2.10308 2.09796 2.09805 2.08717 2.10028 2.09002 2.09286 2.10046 2.08509 2.09761 2.10678 2.10745 2.06761 2.10543 2.09335 2.08439 2.10539 2.09338 2.08441 2.15057 2.03373 2.09889 2.07868 2.07635 2.12816 2.03867 2.14441 2.10011 2.09837 2.03587 2.14895 1.94174 1.84275 1.94171 1.92164 1.89431 1.92163 1.16954 -1.18321 3.13474 0.60612 -2.53161 2.73662 -0.40111 -1.46938 1.67608 -0.00154 3.14029 1.05791 -3.14089 -1.05653 0.00251 -3.13969 -0.00077 -3.13964 0.00258 2.76553 -0.43281 0.43511 -2.76323 3.14039 -0.00145 3.13685 -0.01254 -0.00858 3.12522 -3.13763 0.01154 0.00780 -3.12622 0.00304 3.13909 -3.13074 0.00531 -0.00149 -3.13863 3.13248 -0.00467 3.08935 -0.04672 0.00324 -3.13284 -3.09011 0.04706 -0.00402 3.13315 3.13995 -0.00166 -0.00223 3.13935 0.00013 -3.14149 -3.14145 0.00012 -3.14012 0.00172 0.00150 -3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000058 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.059257e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 19 19 19 2 3 5 9 18 19 15 8 15 12 20 21 18 10 11 13 22 14 23 13 14 24 25 16 17 26 18 27 28 29 30 1.4934 1.4935 1.6174 1.794 1.3617 1.4302 1.3687 1.3555 1.3477 1.3885 1.0114 1.0114 1.3152 1.3981 1.3968 1.3901 1.085 1.3911 1.0847 1.4099 1.4089 1.0867 1.0867 1.4346 1.3645 1.0848 1.4169 1.0849 1.0942 1.0906 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 18 1 8 12 12 20 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 5 5 6 15 15 17 16 16 18 4 4 8 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 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 19 19 19 19 19 19 3 5 9 5 9 9 19 15 15 20 21 21 18 10 11 11 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 6 16 16 17 26 26 18 27 27 8 17 17 28 29 30 29 30 30 114.4923 114.3148 106.0178 114.4122 105.9889 99.6815 116.9096 120.2277 120.2121 115.568 115.6217 111.9316 120.4979 120.2043 120.2093 119.586 120.3372 119.749 119.9123 120.3476 119.4668 120.1842 120.7095 120.7479 118.4651 120.6321 119.9402 119.427 120.6299 119.9416 119.4279 123.2185 116.524 120.2575 119.0996 118.966 121.9344 116.8071 122.8657 120.3272 120.2277 116.6465 123.1257 111.2537 105.5818 111.2516 110.1018 108.5361 110.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 9 2 2 3 3 5 5 19 19 18 18 18 1 1 15 8 8 20 20 21 21 6 6 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 7 7 14 14 7 7 13 13 5 5 6 6 15 15 26 26 16 16 27 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 5 5 5 9 9 9 9 9 9 18 18 19 19 19 15 15 8 15 15 12 12 12 12 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 15 15 15 10 11 10 11 10 11 8 17 28 29 30 6 16 18 5 16 13 14 13 14 4 17 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 17 26 17 26 18 27 18 27 4 8 4 67.0105 -67.792 179.6079 34.7283 -145.0505 156.7969 -22.9819 -84.189 96.0322 -0.0881 179.9258 60.6133 -179.9603 -60.5353 0.1425 -179.8923 -0.0438 -179.8885 0.1476 158.4537 -24.7979 24.9305 -158.3211 179.9316 -0.0832 179.7282 -0.7184 -0.4916 179.0618 -179.7727 0.661 0.4472 -179.1191 0.1744 179.8567 -179.3783 0.304 -0.0853 -179.8305 179.4779 -0.2673 177.0069 -2.677 0.1857 -179.4983 -177.0502 2.6964 -0.2302 179.5164 179.9061 -0.0949 -0.1277 179.8713 0.0074 -179.9941 -179.9915 0.007 -179.9159 0.0984 0.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2076999999998 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6.414724 2.153467 1.084988 3.398176 3.414383 2.147966 3.874962 4.509267 5.363388 6.580008 6.995216 8.970989 5.403237 4.690465 0.000000 2.897173 4.154016 2.559247 8.506696 3.580910 5.287383 4.579713 6.548566 2.148980 3.396184 1.084663 3.415715 3.874559 2.151521 4.709902 5.647115 6.853183 7.200881 9.122662 4.693396 5.405411 4.290758 0.000000 4.924018 5.004734 5.984103 10.524481 5.344596 7.457399 2.664907 8.724451 3.402623 2.149680 3.876638 2.162023 1.086699 3.407963 6.615822 7.272939 8.580033 9.200318 11.306000 3.622156 2.428950 2.473512 4.961221 0.000000 4.923954 5.932574 4.942538 10.694458 5.475931 7.541223 2.664631 8.828635 3.402304 3.876731 2.150656 2.161094 3.408166 1.086723 6.759360 7.490191 8.797050 9.363310 11.432365 2.427471 3.621462 4.961648 2.478890 4.307927 0.000000 4.202505 4.993566 4.997248 4.502765 2.585952 3.380856 7.985959 3.837408 4.878484 5.329763 5.519978 6.807196 6.285124 6.448912 2.177697 1.084809 2.145849 3.379055 5.744958 8.296590 8.208761 5.250007 5.584614 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2.19269 2.22442 2.22481 2.25160 2.27176 2.28662 2.31188 2.32903 2.32969 2.33734 2.35170 2.37985 2.40363 2.40843 2.42489 2.43353 2.45272 2.46923 2.47566 2.47640 2.48685 2.49417 2.49840 2.50532 2.51951 2.53834 2.56923 2.59597 2.60010 2.60105 2.61028 2.61764 2.65724 2.67382 2.68143 2.69632 2.70088 2.73636 2.73821 2.75349 2.75720 2.76748 2.77925 2.84278 2.84940 2.86042 2.86321 2.89877 2.97444 2.99164 2.99728 3.02671 3.05403 3.06930 3.11318 3.19369 3.20213 3.24995 3.25318 3.27194 3.28546 3.28677 3.34422 3.36152 3.41807 3.44591 3.50685 3.55085 3.75141 3.79629 3.83485 3.87797 3.98683 4.04941 4.08542 4.11088 4.13566 4.14907 4.15840 4.20679 4.22944 4.33459 4.35619 4.43486 4.43927 4.45592 4.49158 4.75852 4.80663 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 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 1.092371 -0.630405 -0.627181 -0.531543 -0.714620 -0.428669 -0.671275 -0.402775 -0.175241 -0.106150 -0.109377 0.269805 -0.126991 -0.127321 0.447444 -0.086865 -0.106362 0.534113 -0.071595 0.282758 0.282781 0.111499 0.112660 0.100209 0.099688 0.105931 0.115551 0.119537 0.122465 0.119559 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.1469 -14.8716 9.0257 21.8052 -155.0752 -122.2584 -135.5742 -48.0100 25.9845 41.4378 -17.4393 15.3775 2.0617 -48.0100 25.9845 41.4378 -720.9042 -1083.6957 276.3749 -324.4721 -708.3577 160.2277 -255.5742 -648.2744 283.0394 144.3798 -3761.4559 -14098.9655 -1245.6297 -4440.0463 913.2456 -3574.5602 2947.9597 759.0900 1913.5975 -5158.9342 -879.7505 -4742.1900 1074.4631 1223.2843 -1622.0726 0 -1268.720069 7.411E-9 2.638E-6 -12.9656589,11.4328064,1.5328526,-35.6942765,19.3188703,30.8079583 C01 [X(C11H11N4O3S1)] -1.9551082 3.188707 2.3315583 0.000001655 -0.000001602 0.000000502 0.000002628 -0.000002494 0.000001070 0.000000316 -0.000001476 0.000002967 -0.000003782 0.000002042 0.000002554 -0.000000152 0.000000766 0.000000412 -0.000001174 -0.000001798 0.000002512 0.000003364 0.000001089 -0.000003760 -0.000001331 0.000000937 0.000002775 0.000000918 -0.000000619 -0.000001406 0.000003240 -0.000002955 -0.000002011 0.000001587 -0.000000568 0.000000567 0.000002105 -0.000002905 -0.000004282 0.000004007 -0.000000330 -0.000003330 0.000001837 -0.000001317 -0.000001412 -0.000001391 0.000000812 0.000000874 -0.000002463 0.000002214 -0.000000498 -0.000003147 0.000002151 0.000000119 -0.000003185 0.000002152 0.000003210 -0.000003784 0.000001120 0.000004414 0.000002643 -0.000000446 -0.000004579 0.000004064 -0.000000812 -0.000006363 0.000003561 -0.000001436 -0.000002987 0.000000050 -0.000000785 0.000001093 0.000004523 -0.000001665 -0.000005316 0.000001008 -0.000000354 -0.000001201 -0.000002686 0.000002745 -0.000001533 -0.000004296 0.000003693 -0.000000148 -0.000003654 0.000000560 0.000006161 -0.000004249 0.000001331 0.000005003 -0.000002212 -0.000000052 0.000004594 268.2076999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5101,5.0913,-1.3898;2.1182,4.8143,-2.804;3.8749,4.6105,-1.02;-.2698,-.3389,.6653;1.3632,4.7494,-.3017;1.5204,2.4062,-.7437;2.6915,11.0641,-.8917;1.0947,1.1458,-.4841;2.5552,6.8776,-1.2295;1.6455,7.6704,-1.9357;3.5022,7.4853,-.4019;2.6208,9.6797,-.9719;1.6743,9.0544,-1.8092;3.5367,8.8699,-.2718;.9819,3.4526,-.0869;-.0433,3.2403,.894;-.4649,1.9678,1.1487;.1546,.9295,.4098;.3506,-1.3912,-.0786;3.1299,11.4312,-.0575;1.8398,11.5595,-1.1201;.9186,7.202,-2.5911;4.2162,6.8692,.1339;.9657,9.6645,-2.3629;4.2781,9.3359,.3718;-.4606,4.0975,1.4117;-1.2354,1.7375,1.8768;1.428,-1.4276,.1089;-.1213,-2.3118,.2669;.1886,-1.266,-1.1535; Gaussian 16 GINC-ART ANDREA 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 0 268.2076999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5101,5.0913,-1.3898;2.1182,4.8143,-2.804;3.8749,4.6105,-1.02;-.2698,-.3389,.6653;1.3632,4.7494,-.3017;1.5204,2.4062,-.7437;2.6915,11.0641,-.8917;1.0947,1.1458,-.4841;2.5552,6.8776,-1.2295;1.6455,7.6704,-1.9357;3.5022,7.4853,-.4019;2.6208,9.6797,-.9719;1.6743,9.0544,-1.8092;3.5367,8.8699,-.2718;.9819,3.4526,-.0869;-.0433,3.2403,.894;-.4649,1.9678,1.1487;.1546,.9295,.4098;.3506,-1.3912,-.0786;3.1299,11.4312,-.0575;1.8398,11.5595,-1.1201;.9186,7.202,-2.5911;4.2162,6.8692,.1339;.9657,9.6645,-2.3629;4.2781,9.3359,.3718;-.4606,4.0975,1.4117;-1.2354,1.7375,1.8768;1.428,-1.4276,.1089;-.1213,-2.3118,.2669;.1886,-1.266,-1.1535; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 19 19 19 2 3 5 9 18 19 15 8 15 12 20 21 18 10 11 13 22 14 23 13 14 24 25 16 17 26 18 27 28 29 30 1.4934 1.4935 1.6174 1.794 1.3617 1.4302 1.3687 1.3555 1.3477 1.3885 1.0114 1.0114 1.3152 1.3981 1.3968 1.3901 1.085 1.3911 1.0847 1.4099 1.4089 1.0867 1.0867 1.4346 1.3645 1.0848 1.4169 1.0849 1.0942 1.0906 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 18 1 8 12 12 20 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 5 5 6 15 15 17 16 16 18 4 4 8 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 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 19 19 19 19 19 19 3 5 9 5 9 9 19 15 15 20 21 21 18 10 11 11 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 6 16 16 17 26 26 18 27 27 8 17 17 28 29 30 29 30 30 114.4923 114.3148 106.0178 114.4122 105.9889 99.6815 116.9096 120.2277 120.2121 115.568 115.6217 111.9316 120.4979 120.2043 120.2093 119.586 120.3372 119.749 119.9123 120.3476 119.4668 120.1842 120.7095 120.7479 118.4651 120.6321 119.9402 119.427 120.6299 119.9416 119.4279 123.2185 116.524 120.2575 119.0996 118.966 121.9344 116.8071 122.8657 120.3272 120.2277 116.6465 123.1257 111.2537 105.5818 111.2516 110.1018 108.5361 110.1016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 9 2 2 3 3 5 5 19 19 18 18 18 1 1 15 8 8 20 20 21 21 6 6 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 7 7 14 14 7 7 13 13 5 5 6 6 15 15 26 26 16 16 27 27 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 9 9 9 9 9 9 18 18 19 19 19 15 15 8 15 15 12 12 12 12 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 10 11 10 11 10 11 8 17 28 29 30 6 16 18 5 16 13 14 13 14 4 17 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 17 26 17 26 18 27 18 27 4 8 4 8 67.0105 -67.792 179.6079 34.7283 -145.0505 156.7969 -22.9819 -84.189 96.0322 -0.0881 179.9258 60.6133 -179.9603 -60.5353 0.1425 -179.8923 -0.0438 -179.8885 0.1476 158.4537 -24.7979 24.9305 -158.3211 179.9316 -0.0832 179.7282 -0.7184 -0.4916 179.0618 -179.7727 0.661 0.4472 -179.1191 0.1744 179.8567 -179.3783 0.304 -0.0853 -179.8305 179.4779 -0.2673 177.0069 -2.677 0.1857 -179.4983 -177.0502 2.6964 -0.2302 179.5164 179.9061 -0.0949 -0.1277 179.8713 0.0074 -179.9941 -179.9915 0.007 -179.9159 0.0984 0.0856 -179.9001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00465 0.00627 0.00644 0.01141 0.01308 0.01440 0.01506 0.01611 0.01742 0.01799 0.01929 0.02176 0.02257 0.02295 0.02413 0.02756 0.02813 0.02823 0.02851 0.02895 0.03918 0.04583 0.08404 0.08673 0.10251 0.11108 0.11318 0.11322 0.11761 0.12558 0.12940 0.13166 0.13467 0.14366 0.14944 0.16668 0.17040 0.17473 0.18283 0.18373 0.18623 0.18747 0.19257 0.19491 0.20214 0.20297 0.21394 0.23001 0.24379 0.25710 0.25877 0.27631 0.30641 0.31386 0.31421 0.33060 0.33625 0.34439 0.34666 0.35688 0.35853 0.36345 0.36379 0.36494 0.36622 0.37105 0.37841 0.38496 0.39596 0.41741 0.44797 0.46165 0.46406 0.46738 0.47096 0.47136 0.47779 0.50231 0.50783 0.51890 0.52603 0.54883 0.57826 Angle between quadratic step and forces= 71.41 degrees. 1 2 0.00002219 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 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 2.82209 2.82235 3.05651 3.39021 2.57330 2.70276 2.58653 2.56144 2.54673 2.62396 1.91124 1.91125 2.48532 2.64210 2.63957 2.62688 2.05033 2.62886 2.04972 2.66437 2.66235 2.05356 2.05361 2.71105 2.57857 2.04999 2.67756 2.05015 2.06767 2.06097 2.06782 1.99827 1.99517 1.85036 1.99687 1.84985 1.73977 2.04046 2.09837 2.09810 2.01704 2.01798 1.95358 2.10308 2.09796 2.09805 2.08717 2.10028 2.09001 2.09286 2.10046 2.08509 2.09761 2.10678 2.10745 2.06761 2.10543 2.09335 2.08439 2.10539 2.09338 2.08441 2.15057 2.03373 2.09889 2.07868 2.07635 2.12816 2.03867 2.14441 2.10011 2.09837 2.03587 2.14895 1.94174 1.84275 1.94171 1.92164 1.89431 1.92163 1.16955 -1.18319 3.13475 0.60612 -2.53161 2.73662 -0.40111 -1.46938 1.67608 -0.00154 3.14030 1.05790 -3.14090 -1.05654 0.00249 -3.13971 -0.00076 -3.13965 0.00258 2.76554 -0.43281 0.43512 -2.76322 3.14040 -0.00145 3.13685 -0.01254 -0.00858 3.12522 -3.13762 0.01154 0.00780 -3.12622 0.00304 3.13909 -3.13074 0.00531 -0.00149 -3.13863 3.13248 -0.00467 3.08935 -0.04672 0.00324 -3.13284 -3.09011 0.04706 -0.00402 3.13315 3.13995 -0.00166 -0.00223 3.13935 0.00013 -3.14149 -3.14144 0.00012 -3.14013 0.00172 0.00149 -3.13985 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -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 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -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 0.00000 0.00001 0.00000 2.82209 2.82235 3.05651 3.39021 2.57330 2.70276 2.58653 2.56144 2.54673 2.62397 1.91124 1.91125 2.48532 2.64209 2.63957 2.62688 2.05033 2.62886 2.04972 2.66437 2.66235 2.05356 2.05361 2.71105 2.57857 2.04999 2.67756 2.05015 2.06767 2.06097 2.06782 1.99827 1.99517 1.85036 1.99687 1.84985 1.73977 2.04046 2.09837 2.09810 2.01704 2.01798 1.95358 2.10309 2.09796 2.09805 2.08717 2.10028 2.09002 2.09286 2.10046 2.08509 2.09761 2.10678 2.10745 2.06761 2.10543 2.09335 2.08440 2.10539 2.09338 2.08441 2.15057 2.03373 2.09889 2.07868 2.07635 2.12816 2.03867 2.14441 2.10011 2.09837 2.03587 2.14895 1.94174 1.84275 1.94171 1.92164 1.89431 1.92163 1.16952 -1.18322 3.13472 0.60611 -2.53162 2.73661 -0.40112 -1.46939 1.67607 -0.00154 3.14029 1.05790 -3.14090 -1.05654 0.00253 -3.13968 -0.00077 -3.13964 0.00258 2.76553 -0.43282 0.43510 -2.76324 3.14039 -0.00145 3.13685 -0.01254 -0.00858 3.12522 -3.13763 0.01154 0.00780 -3.12622 0.00304 3.13909 -3.13074 0.00531 -0.00149 -3.13863 3.13248 -0.00467 3.08935 -0.04672 0.00324 -3.13284 -3.09011 0.04706 -0.00402 3.13315 3.13995 -0.00166 -0.00223 3.13935 0.00013 -3.14149 -3.14145 0.00012 -3.14012 0.00172 0.00150 -3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000071 0.000022 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.665159e-11 6-31G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.493387 0.000000 1.493525 2.512001 0.000000 6.437282 6.655340 6.671977 0.000000 1.617437 2.614467 2.616011 5.430736 0.000000 2.933768 3.225086 3.237142 3.567270 2.389709 0.000000 5.996258 6.560927 6.562437 11.883701 6.479798 8.738023 0.000000 4.288492 4.459544 4.474477 2.321039 3.618258 1.355458 10.054343 0.000000 1.794019 2.631971 2.631580 7.977997 2.609708 4.615225 4.202323 5.961761 0.000000 2.774356 3.022347 3.895065 8.636093 3.358818 5.398920 3.701562 6.706821 1.398137 0.000000 2.773316 3.849636 2.963980 8.751278 3.474219 5.462750 3.702037 6.781767 1.396800 2.415422 0.000000 4.608682 5.223137 5.222214 10.555016 5.132087 7.359816 1.388540 8.683038 2.814667 2.432584 2.432535 0.000000 4.071894 4.377804 5.021304 9.906383 4.571875 6.734807 2.432180 8.039807 2.418766 1.390085 2.789954 1.409923 0.000000 4.072031 4.987194 4.337785 10.008470 4.658665 6.787315 2.431714 8.103741 2.418639 2.790023 1.391132 1.408856 2.422038 0.000000 2.592023 3.244712 3.252822 4.062959 1.368732 1.347670 7.842598 2.343478 3.938481 4.652814 4.765927 6.499740 5.901389 5.992387 0.000000 3.893799 4.563368 4.570852 3.593687 2.384402 2.413047 8.478168 2.753466 4.948812 5.521283 5.680618 7.214182 6.637809 6.772534 1.434626 0.000000 5.005048 5.513425 5.524511 2.364866 3.630824 2.777448 9.842185 2.402915 6.235552 6.818085 6.970253 8.572718 7.971479 8.103638 2.413321 1.364520 0.000000 5.109549 5.410680 5.425343 1.361732 4.069223 2.318701 10.528036 1.315173 6.620381 7.291318 7.405616 9.195472 8.558433 8.657505 2.701250 2.369264 1.416906 0.000000 6.957448 7.004313 7.023357 1.430241 6.227564 4.028772 12.699456 2.674761 8.634694 9.340139 9.424933 11.336530 10.670420 10.746107 4.884742 4.748930 3.667980 2.379667 0.000000 6.507904 7.235329 6.928383 12.272532 6.915680 9.193022 1.011384 10.493512 4.736969 4.458131 3.978334 2.040373 3.291882 2.602210 8.262753 8.835397 10.194727 10.924978 13.120155 0.000000 6.508399 6.957802 7.241529 12.215160 6.875621 9.166618 1.011391 10.459735 4.737493 3.978488 4.458523 2.040961 2.603437 3.291340 8.217434 8.764200 10.122226 10.870920 13.077602 1.676281 0.000000 2.903563 2.680555 4.233614 8.299484 3.384381 5.174437 4.576784 6.414724 2.153467 1.084988 3.398176 3.414383 2.147966 3.874962 4.509267 5.363388 6.580008 6.995216 8.970989 5.403237 4.690465 0.000000 2.897173 4.154016 2.559247 8.506696 3.580910 5.287383 4.579713 6.548566 2.148980 3.396184 1.084663 3.415715 3.874559 2.151521 4.709902 5.647115 6.853183 7.200881 9.122662 4.693396 5.405411 4.290758 0.000000 4.924018 5.004734 5.984103 10.524481 5.344596 7.457399 2.664907 8.724451 3.402623 2.149680 3.876638 2.162023 1.086699 3.407963 6.615822 7.272939 8.580033 9.200318 11.306000 3.622156 2.428950 2.473512 4.961221 0.000000 4.923954 5.932574 4.942538 10.694458 5.475931 7.541223 2.664631 8.828635 3.402304 3.876731 2.150656 2.161094 3.408166 1.086723 6.759360 7.490191 8.797050 9.363310 11.432365 2.427471 3.621462 4.961648 2.478890 4.307927 0.000000 4.202505 4.993566 4.997248 4.502765 2.585952 3.380856 7.985959 3.837408 4.878484 5.329763 5.519978 6.807196 6.285124 6.448912 2.177697 1.084809 2.145849 3.379055 5.744958 8.296590 8.208761 5.250007 5.584614 6.875604 7.139878 0.000000 5.995640 6.528633 6.539151 2.590674 4.535482 3.861135 10.491484 3.369509 7.101976 7.618014 7.789382 9.277083 8.694248 8.846494 3.422558 2.155365 1.084891 2.176461 4.015937 10.805776 10.719627 7.379904 7.687155 9.255161 9.507868 2.527084 0.000000 6.775993 6.922641 6.612192 2.092209 6.191024 3.928571 12.595298 2.661760 8.487569 9.327474 9.165346 11.223363 10.658928 10.518114 4.904442 4.956906 4.024037 2.695963 1.094163 12.972010 13.051661 9.056489 8.752875 11.373625 11.137594 5.982528 4.498551 0.000000 8.029614 8.076263 8.095898 2.018175 7.237924 5.096613 13.717454 3.741274 9.687470 10.373826 10.467065 12.363215 11.692897 11.777130 5.879598 5.587967 4.382968 3.256171 1.090618 14.126007 14.077715 9.988048 10.154926 12.309699 12.451269 6.519521 4.497750 1.790782 0.000000 6.772019 6.589141 6.938255 2.092247 6.187893 3.927627 12.584266 2.661864 8.480798 9.088046 9.387710 11.214094 10.447340 10.710864 4.902184 4.955075 4.022952 2.695426 1.094245 13.079359 12.931369 8.620089 9.168440 11.024602 11.465152 5.980634 4.497928 1.776458 1.790846 0.000000 1.1870722 0.1362529 0.1311506 1 -1268.72006903 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. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.13D-14 1.08D-09 XBig12= 3.10D+02 8.83D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.13D-14 1.08D-09 XBig12= 5.14D+01 1.14D+00. 90 vectors produced by pass 2 Test12= 2.13D-14 1.08D-09 XBig12= 5.01D-01 7.00D-02. 90 vectors produced by pass 3 Test12= 2.13D-14 1.08D-09 XBig12= 2.95D-03 4.80D-03. 90 vectors produced by pass 4 Test12= 2.13D-14 1.08D-09 XBig12= 5.48D-06 2.68D-04. 82 vectors produced by pass 5 Test12= 2.13D-14 1.08D-09 XBig12= 6.48D-09 1.05D-05. 27 vectors produced by pass 6 Test12= 2.13D-14 1.08D-09 XBig12= 6.23D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.08D-09 XBig12= 5.88D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 562 with 93 vectors. Isotropic polarizability for W= 0.000000 231.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3749.200S 2019-06-11T21:56:39.000 -14.34081 -14.33217 -14.28743 -10.26374 -10.24173 -10.23426 -10.22909 -10.20082 -10.19672 -10.19670 -10.19510 -10.19439 -10.18663 -10.18621 -8.09884 -6.06350 -6.06338 -6.06223 -1.06696 -1.06256 -0.98183 -0.94962 -0.91943 -0.88129 -0.84200 -0.80224 -0.78045 -0.74724 -0.73573 -0.70693 -0.66435 -0.62412 -0.61533 -0.60050 -0.56754 -0.52977 -0.52096 -0.51332 -0.50828 -0.49026 -0.46964 -0.46422 -0.43990 -0.43922 -0.43821 -0.42093 -0.41725 -0.41325 -0.40525 -0.39991 -0.39414 -0.37947 -0.34900 -0.34618 -0.34199 -0.33562 -0.31960 -0.30919 -0.30091 -0.28621 -0.27463 -0.27245 -0.25776 -0.25424 -0.25308 -0.21824 -0.20500 -0.18439 -0.02915 -0.00363 0.00095 0.02301 0.08817 0.10311 0.11319 0.12289 0.12536 0.13030 0.13622 0.14067 0.14726 0.15792 0.16918 0.17506 0.17863 0.18107 0.18472 0.19097 0.20919 0.21596 0.22649 0.24964 0.25317 0.30168 0.31672 0.31849 0.33343 0.34222 0.34326 0.35167 0.37237 0.39457 0.42009 0.42513 0.42617 0.49077 0.49283 0.50931 0.52236 0.52746 0.52890 0.54046 0.55327 0.55390 0.56515 0.57094 0.57849 0.58291 0.58803 0.59154 0.59349 0.59544 0.60707 0.62067 0.62539 0.62813 0.64242 0.64703 0.65846 0.66400 0.68987 0.69661 0.71724 0.72740 0.73097 0.76908 0.77115 0.77643 0.78624 0.79437 0.80922 0.81941 0.82028 0.83282 0.83403 0.83473 0.83881 0.85205 0.85536 0.86160 0.87365 0.88361 0.89118 0.89221 0.89781 0.91300 0.91480 0.93234 0.94843 0.95941 0.96740 0.97609 0.98534 0.99732 1.00317 1.00867 1.03569 1.03702 1.04688 1.06538 1.07297 1.07570 1.08756 1.11604 1.13092 1.15165 1.16005 1.18767 1.20376 1.20593 1.22808 1.24515 1.26481 1.26787 1.29468 1.31280 1.31881 1.32586 1.33630 1.34648 1.36737 1.39253 1.39816 1.40289 1.41728 1.42357 1.42719 1.44422 1.47732 1.47834 1.49353 1.52500 1.53920 1.54838 1.57484 1.58096 1.66087 1.73336 1.73842 1.75338 1.76261 1.76473 1.78196 1.78784 1.80764 1.81515 1.81975 1.83944 1.84588 1.85450 1.86059 1.86843 1.87210 1.88315 1.89617 1.91013 1.91319 1.92415 1.92918 1.93374 1.94368 1.95603 1.96385 1.96791 1.97558 1.98759 1.99404 2.03020 2.04657 2.05556 2.05919 2.07439 2.08318 2.11348 2.11526 2.13357 2.15421 2.16116 2.17397 2.17735 2.19269 2.22442 2.22481 2.25160 2.27176 2.28662 2.31188 2.32903 2.32969 2.33734 2.35170 2.37985 2.40363 2.40843 2.42489 2.43353 2.45272 2.46923 2.47566 2.47640 2.48685 2.49417 2.49840 2.50532 2.51951 2.53834 2.56923 2.59597 2.60010 2.60105 2.61028 2.61764 2.65724 2.67382 2.68143 2.69632 2.70088 2.73636 2.73821 2.75349 2.75720 2.76748 2.77925 2.84278 2.84940 2.86042 2.86321 2.89877 2.97444 2.99164 2.99728 3.02671 3.05403 3.06930 3.11318 3.19369 3.20213 3.24995 3.25318 3.27194 3.28546 3.28677 3.34422 3.36152 3.41807 3.44591 3.50685 3.55085 3.75141 3.79629 3.83485 3.87797 3.98683 4.04941 4.08542 4.11088 4.13566 4.14907 4.15840 4.20679 4.22944 4.33459 4.35619 4.43486 4.43927 4.45592 4.49158 4.75852 4.80663 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 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 1.092371 -0.630404 -0.627181 -0.531543 -0.714621 -0.428667 -0.671276 -0.402774 -0.175242 -0.106149 -0.109378 0.269805 -0.126992 -0.127321 0.447444 -0.086865 -0.106362 0.534113 -0.071595 0.282758 0.282781 0.111499 0.112661 0.100209 0.099688 0.105931 0.115551 0.119537 0.122465 0.119559 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N N N C C C C C C C C C C C 1.092371 -0.630404 -0.627181 -0.531543 -0.714621 -0.428667 -0.105737 -0.402774 -0.175242 0.005350 0.003283 0.269805 -0.026783 -0.027633 0.447444 0.019066 0.009189 0.534113 0.289965 -1.00000 180.540 34.958 353.544 -1.523 -10.660 160.330 230.140 22.181 378.115 -0.604 -1.129 208.947 -6.6506 -0.0016 -0.0009 0.0016 10.7448 11.6696 24.7644 31.1795 40.8120 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 17.6843 29.9361 40.6157 67.7858 98.6980 104.6016 142.1971 161.3752 181.2297 214.3129 233.0723 271.8384 312.0985 315.2577 344.4190 348.6601 357.6826 405.9774 417.9634 437.3216 464.5995 492.9004 497.3264 518.6973 550.9802 573.7601 577.6203 607.3847 638.0878 648.5311 689.0056 721.5371 746.2921 759.3804 812.2367 828.1312 834.9919 844.2620 850.8401 943.5453 954.7711 966.0557 992.0314 1021.1702 1030.1741 1051.9047 1054.6392 1086.6374 1125.3094 1127.2817 1150.8898 1176.1685 1185.9922 1190.5568 1202.3838 1217.2064 1295.5478 1322.4132 1327.3635 1335.9524 1370.1650 1390.4561 1445.4299 1468.4620 1483.8665 1497.9335 1507.6557 1541.4753 1569.2931 1623.0654 1648.3515 1658.8391 1663.7304 3046.6203 3115.5347 3157.3146 3182.4737 3182.9793 3202.9287 3210.6310 3215.8669 3218.8987 3569.5809 3674.6415 3.8458 5.1879 6.2432 7.9478 4.6082 6.2441 4.1482 5.6167 5.7527 1.1990 4.5319 7.7496 6.0723 6.0407 1.1116 5.9777 3.9549 3.8283 3.1521 7.8907 5.1905 7.1446 6.5230 2.8783 2.1644 3.7209 3.1121 4.7199 8.6776 6.9809 8.1467 4.3145 8.0609 10.8428 7.5605 1.2821 1.9041 3.6427 1.6317 10.9886 1.2668 1.3071 1.2650 4.2074 4.1004 7.3580 4.4964 1.4485 1.9144 2.0117 1.2238 1.2699 12.3466 1.8471 1.1949 2.5369 2.5485 3.0332 1.5039 6.5169 4.3559 6.0318 2.4284 2.9028 1.0496 1.3916 1.1616 2.5413 6.2761 6.4001 2.3689 6.5880 1.6093 1.0306 1.1062 1.1053 1.0896 1.0890 1.0880 1.0928 1.0924 1.0984 1.0482 1.0993 0.0007 0.0027 0.0061 0.0215 0.0264 0.0403 0.0494 0.0862 0.1113 0.0324 0.1450 0.3374 0.3485 0.3537 0.0777 0.4281 0.2981 0.3718 0.3244 0.8891 0.6601 1.0227 0.9506 0.4563 0.3871 0.7217 0.6118 1.0259 2.0817 1.7299 2.2786 1.3234 2.6452 3.6839 2.9388 0.5180 0.7822 1.5298 0.6960 5.7639 0.6804 0.7188 0.7335 2.5850 2.5639 4.7969 2.9466 1.0077 1.4283 1.5062 0.9550 1.0351 10.2320 1.5425 1.0178 2.2145 2.5202 3.1252 1.5612 6.8528 4.8181 6.8708 2.9893 3.6880 1.3616 1.8397 1.5557 3.5578 9.1064 9.9337 3.7922 10.6810 2.6246 5.6360 6.3264 6.4915 6.5018 6.5005 6.5762 6.6369 6.6561 6.7053 7.8692 8.7455 0.3419 3.0828 6.3413 2.0201 5.4184 2.1309 5.5163 0.2383 2.2795 0.6796 0.7139 15.4333 24.0908 4.4439 34.4816 81.5720 8.5118 3.8171 0.5989 0.3404 45.0910 23.9829 142.4162 39.7012 736.6300 20.2387 46.6162 2.9710 21.8038 0.1429 170.9206 25.3498 0.1593 60.5768 241.4945 3.4105 46.4133 20.6175 50.7979 482.9112 2.2485 0.5011 0.0149 130.8185 96.3551 388.3270 138.3761 7.1504 38.5770 159.6021 48.2628 1.3043 308.0468 1.6998 24.7277 23.4487 626.5177 159.5577 13.6662 153.7171 12.9382 159.1077 1202.8465 4.6918 8.4238 379.0697 23.0363 85.2821 15.2653 13.2456 48.3319 17.4429 292.1160 74.7963 47.8490 38.6358 19.6891 28.7865 10.3449 10.6391 5.6135 15.1819 50.3961 28.8514 0.02 -0.00 0.03 0.07 -0.01 0.02 0.01 0.01 0.08 -0.03 -0.00 -0.04 -0.02 -0.00 -0.01 0.03 -0.00 0.04 -0.01 0.01 -0.05 0.03 -0.01 0.03 0.01 0.00 0.02 -0.14 -0.02 0.18 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