Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Dec-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 75 75 359 (5D, 7F) def2SVP 96 96 C1[X(C14H13N3O4)] C1[X(C14H13N3O4)] RM062X def2SVP FOpt # opt freq M062X/def2SVP SCRF=(SMD,solvent=THF) 274.16749999999996 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2651,1.0879,-.3783;-1.5439,1.8912,-.9336;-3.3678,1.3895,.3076;-3.4766,2.7752,.692;-4.3792,2.8368,1.2988;-2.5945,3.0487,1.2758;-3.5523,3.4184,-.1873;-1.9717,-.3884,-.3741;-2.9373,-1.5816,-.5518;-3.4818,-1.9142,.3316;-1.594,-2.2864,-.929;-1.512,-3.2763,-1.371;-1.1754,-.9633,-1.5839;-.1133,-.7469,-1.7035;-1.7068,-.7323,-2.509;-3.5921,-1.4727,-1.4189;.6795,-1.9766,.3016;-.1653,-.0176,1.1704;.9782,-.6404,.6875;-.2743,1.0729,1.6806;1.5038,-2.797,-.0181;-1.2712,-.8736,.8927;-.7611,-2.173,.4272;2.1294,.111,.2377;1.9175,1.3364,-.4155;3.4215,-.3914,.3877;3.0103,2.0601,-.8922;.9113,1.7178,-.5479;4.5052,.3397,-.1069;3.5722,-1.3481,.8728;4.3076,1.5668,-.7399;2.8399,3.0095,-1.3914;5.509,-.0575,.0111;5.1563,2.1314,-1.1149; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/Pdt.log chk=Pdt.chk # opt freq M062X/def2SVP SCRF=(SMD,solvent=THF) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 22 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2141 1.3332 1.5052 1.4421 1.0893 1.0925 1.092 1.5452 1.5583 1.5268 1.0897 1.5631 1.092 1.0872 1.5345 1.5956 1.0905 1.0917 1.4226 1.2061 1.4593 1.3888 1.2089 1.4257 1.4464 1.4714 1.4047 1.3945 1.3947 1.0841 1.3977 1.0832 1.3962 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 13 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 8 8 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 22 13 22 22 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.2384 122.3078 112.4407 114.6397 105.382 108.7832 110.8869 110.9276 110.9645 109.8054 129.4382 117.3421 113.7939 86.8569 97.8602 107.0049 117.0455 80.7313 112.896 119.1666 111.9931 111.6335 124.9938 87.0545 102.2063 126.2252 111.7732 99.151 81.22 120.6409 109.3356 118.9212 114.2895 109.8281 124.5615 108.0775 127.3001 128.7193 107.5597 123.6332 110.0375 124.7977 122.0433 109.0688 100.2055 108.8407 116.852 98.6703 104.514 118.5367 121.1232 120.2714 119.5615 120.2425 120.1959 119.4667 119.6891 120.8385 120.4939 119.1862 120.318 120.7277 119.1373 120.1344 119.4679 120.3168 120.2147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 8 2 2 2 3 3 3 1 1 1 1 1 1 13 13 13 22 22 22 1 1 1 9 9 9 22 22 22 1 1 9 9 13 13 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 8 8 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 22 9 13 22 5 6 7 10 11 16 10 11 16 10 11 16 11 14 15 11 14 15 11 14 15 18 23 18 23 18 23 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 8 23 8 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -17.0819 161.6192 -138.6558 -28.4507 97.551 42.5994 152.8045 -81.1938 -175.8606 -56.8572 63.9961 -82.9338 158.9598 49.2917 153.6689 35.5624 -74.1056 46.9251 -71.1813 179.1506 -169.731 71.7624 -56.9687 -36.2728 -154.7794 76.4895 60.9906 -57.516 173.7529 -48.8603 -163.0281 171.5244 57.3566 82.4217 -31.7461 -169.529 -36.1903 62.5409 74.5884 -152.073 -53.3418 -58.4684 74.8702 173.6015 35.7835 156.038 -71.5456 168.1719 -71.5737 60.8427 -66.1135 54.141 -173.4426 -144.8415 -33.6581 79.2497 -169.5668 -55.8962 55.2873 -171.6948 28.0529 5.6407 -154.6117 108.3371 0.5427 -74.4215 177.7841 173.7134 -25.393 -9.6425 151.251 -98.5022 9.9207 78.3532 -173.2239 122.6304 -54.3629 -35.3775 147.6291 -12.7645 107.9958 -127.1062 -6.3458 -178.1687 1.8601 -1.1489 178.8799 177.4841 -1.6614 0.5425 -178.603 0.8347 -179.6634 -179.1941 0.3078 0.386 -179.8772 179.5214 -0.7418 0.081 179.8215 -179.4153 0.3252 -0.6986 179.5607 179.5673 -0.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 380 A 359 A 616 380 1754.5402917830 34 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00613 0.00994 0.01105 0.01268 0.01448 0.01802 0.02070 0.02087 0.02103 0.02137 0.02142 0.02146 0.02151 0.02153 0.02175 0.02226 0.02422 0.02696 0.02917 0.03057 0.03191 0.03640 0.03792 0.03906 0.04292 0.04498 0.04966 0.05003 0.05461 0.05922 0.06477 0.07022 0.08060 0.09320 0.10141 0.10539 0.11016 0.14078 0.14700 0.15821 0.15947 0.15998 0.16000 0.16003 0.16021 0.16043 0.16053 0.20685 0.21609 0.21866 0.21952 0.22512 0.22937 0.23753 0.23984 0.24232 0.24651 0.24789 0.25004 0.25069 0.25732 0.26464 0.27161 0.30063 0.30962 0.32359 0.34528 0.34578 0.34622 0.34686 0.34823 0.34898 0.34958 0.35160 0.35265 0.35275 0.35297 0.35550 0.35675 0.36523 0.37951 0.39403 0.40126 0.41778 0.42070 0.42401 0.45383 0.46069 0.46251 0.46503 0.46679 0.58108 0.97620 1.00943 1.03787 -3.95980841e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.26906 2.50143 2.84735 2.69405 2.06781 2.07538 2.07519 2.93234 2.91691 2.79503 2.07254 2.91932 2.06853 2.06455 2.93380 2.80299 2.07848 2.06876 2.65499 2.26853 2.62589 2.64271 2.27218 2.62768 2.68756 2.70199 2.63988 2.64059 2.63424 2.05808 2.63170 2.06001 2.63531 2.06195 2.63703 2.06184 2.06189 2.18223 2.15175 1.94851 2.02473 1.85505 1.92245 1.93021 1.92342 1.92504 1.90735 2.15913 2.16176 1.99862 1.51540 1.73677 1.79560 2.03871 1.41427 1.95429 2.05882 1.96976 1.96459 2.17434 1.51415 1.73731 2.18763 1.97070 1.78326 1.41454 2.06155 1.95435 2.07139 1.96380 1.94411 2.22136 1.84372 2.21805 2.23688 1.84131 2.20500 1.93288 2.16226 2.18335 2.12337 1.76599 1.89430 2.14834 1.77099 1.88905 2.09801 2.07859 2.10658 2.08166 2.09456 2.10695 2.08447 2.09258 2.10612 2.10236 2.08337 2.09743 2.10011 2.08498 2.09806 2.09107 2.09622 2.09590 -0.06827 3.11261 -1.84444 0.10265 2.31817 1.25866 -3.07743 -0.86191 -3.13503 -1.05163 1.05858 -1.35408 2.88920 0.95528 2.67184 0.63193 -1.30199 0.88223 -1.15768 -3.09160 -2.88341 1.34342 -0.95024 -0.62829 -2.68465 1.30487 1.10022 -0.95613 3.03338 -1.05442 3.13134 2.88978 0.79235 1.33826 -0.75916 -2.92555 -0.62777 1.14912 1.33883 -2.64658 -0.86969 -1.00292 1.29485 3.07175 0.63159 2.67773 -1.29122 2.91881 -1.31823 0.99601 -1.09747 0.94867 -3.02028 -2.89300 -0.78314 1.04976 -3.12356 -1.34468 0.76519 2.95745 -0.08473 -0.19444 3.04657 2.15637 0.10238 -0.99550 -3.04949 -2.93753 0.10319 0.20745 -3.03502 -2.17160 -0.13728 0.97330 3.00761 2.32244 -0.81578 -0.70547 2.43950 -0.00775 2.27512 -2.26088 0.02199 3.13632 0.00151 -0.00870 3.13967 3.13317 -0.00250 -0.00503 -3.14070 0.01436 -3.13597 -3.13406 -0.00120 0.01326 -3.13617 -3.13431 -0.00056 -0.00628 3.13450 -3.13906 0.00172 -0.00768 3.13472 -3.14138 0.00102 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00011 0.00007 0.00009 -0.00003 -0.00005 -0.00017 -0.00018 -0.00005 -0.00007 -0.00009 -0.00010 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00004 -0.00000 0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 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-0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00004 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00006 -0.00009 -0.00011 -0.00005 -0.00008 -0.00009 0.00029 0.00029 0.00031 -0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00001 0.00003 0.00004 -0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00008 -0.00005 -0.00007 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00006 -0.00004 0.00004 0.00003 0.00004 0.00003 0.00004 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00004 0.00007 0.00008 -0.00010 -0.00013 -0.00004 -0.00007 0.00008 0.00007 0.00014 0.00013 -0.00017 -0.00016 -0.00015 -0.00013 -0.00002 -0.00005 -0.00003 -0.00007 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 2.26906 2.50143 2.84736 2.69405 2.06781 2.07538 2.07520 2.93236 2.91694 2.79505 2.07254 2.91930 2.06853 2.06455 2.93378 2.80299 2.07848 2.06875 2.65496 2.26854 2.62590 2.64270 2.27216 2.62772 2.68757 2.70201 2.63988 2.64057 2.63423 2.05808 2.63171 2.06001 2.63532 2.06195 2.63702 2.06184 2.06189 2.18220 2.15175 1.94853 2.02474 1.85505 1.92246 1.93021 1.92341 1.92503 1.90736 2.15914 2.16176 1.99863 1.51538 1.73680 1.79558 2.03871 1.41428 1.95426 2.05881 1.96977 1.96461 2.17433 1.51415 1.73734 2.18765 1.97068 1.78324 1.41455 2.06151 1.95436 2.07138 1.96382 1.94413 2.22137 1.84372 2.21804 2.23685 1.84131 2.20502 1.93290 2.16226 2.18333 2.12340 1.76598 1.89428 2.14830 1.77100 1.88906 2.09797 2.07861 2.10660 2.08166 2.09454 2.10697 2.08446 2.09258 2.10613 2.10234 2.08338 2.09743 2.10011 2.08499 2.09805 2.09108 2.09622 2.09588 -0.06830 3.11257 -1.84450 0.10256 2.31806 1.25862 -3.07751 -0.86201 -3.13473 -1.05134 1.05889 -1.35409 2.88918 0.95524 2.67184 0.63193 -1.30201 0.88225 -1.15766 -3.09160 -2.88339 1.34345 -0.95021 -0.62829 -2.68463 1.30489 1.10024 -0.95610 3.03342 -1.05441 3.13136 2.88975 0.79234 1.33826 -0.75915 -2.92559 -0.62779 1.14908 1.33878 -2.64660 -0.86973 -1.00300 1.29481 3.07167 0.63160 2.67770 -1.29123 2.91882 -1.31827 0.99599 -1.09749 0.94861 -3.02031 -2.89296 -0.78311 1.04980 -3.12353 -1.34464 0.76521 2.95741 -0.08475 -0.19444 3.04659 2.15640 0.10242 -0.99543 -3.04940 -2.93764 0.10306 0.20740 -3.03508 -2.17151 -0.13722 0.97344 3.00774 2.32226 -0.81594 -0.70562 2.43936 -0.00777 2.27507 -2.26091 0.02192 3.13634 0.00152 -0.00870 3.13967 3.13315 -0.00250 -0.00504 -3.14069 0.01437 -3.13597 -3.13405 -0.00121 0.01326 -3.13617 -3.13432 -0.00057 -0.00628 3.13450 -3.13906 0.00173 -0.00769 3.13472 -3.14138 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000620 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.632163e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 22 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2007 1.3237 1.5068 1.4256 1.0942 1.0982 1.0981 1.5517 1.5436 1.4791 1.0967 1.5448 1.0946 1.0925 1.5525 1.4833 1.0999 1.0947 1.405 1.2005 1.3896 1.3985 1.2024 1.3905 1.4222 1.4298 1.397 1.3973 1.394 1.0891 1.3926 1.0901 1.3945 1.0911 1.3955 1.0911 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 13 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 8 8 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 22 13 22 22 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.0323 123.2861 111.6414 116.0087 106.2863 110.1483 110.593 110.2037 110.2968 109.283 123.7093 123.8599 114.5124 86.8261 99.5099 102.8801 116.8093 81.0316 111.9727 117.9615 112.8587 112.5628 124.5807 86.7546 99.5407 125.3417 112.9126 102.1733 81.0473 118.1179 111.976 118.682 112.5173 111.3895 127.2748 105.6374 127.0849 128.1635 105.4991 126.3371 110.7461 123.8885 125.0965 121.6603 101.1841 108.5354 123.0909 101.4704 108.2349 120.2068 119.0947 120.6982 119.2701 120.0096 120.7192 119.4314 119.8961 120.6716 120.4561 119.3682 120.1738 120.3276 119.4608 120.2101 119.8095 120.1043 120.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 8 2 2 2 3 3 3 1 1 1 1 1 1 13 13 13 22 22 22 1 1 1 9 9 9 22 22 22 1 1 9 9 13 13 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 8 8 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 22 9 13 22 5 6 7 10 11 16 10 11 16 10 11 16 11 14 15 11 14 15 11 14 15 18 23 18 23 18 23 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 8 23 8 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -3.9118 178.3395 -105.6788 5.8814 132.8213 72.116 -176.3238 -49.3839 -179.6237 -60.254 60.6519 -77.5828 165.5389 54.7336 153.0852 36.207 -74.5984 50.5479 -66.3304 -177.1357 -165.2071 76.9725 -54.4449 -35.9984 -153.8189 74.7637 63.038 -54.7824 173.8002 -60.4135 179.4126 165.572 45.3982 76.6769 -43.4969 -167.6218 -35.9688 65.8396 76.7091 -151.6379 -49.8295 -57.4632 74.1897 175.9981 36.1873 153.4225 -73.9815 167.2357 -75.5291 57.0669 -62.8804 54.3548 -173.0492 -165.7567 -44.8705 60.1469 -178.9668 -77.0444 43.8419 169.4496 -4.8545 -11.1405 174.5555 123.5507 5.8659 -57.0379 -174.7227 -168.3083 5.9123 11.8857 -173.8936 -124.4234 -7.8658 55.7661 172.3236 133.0657 -46.7408 -40.4207 139.7728 -0.4439 130.3548 -129.5388 1.2599 179.698 0.0863 -0.4986 179.8897 179.5172 -0.143 -0.2883 -179.9486 0.823 -179.6777 -179.5682 -0.0689 0.7595 -179.6895 -179.5829 -0.0319 -0.3598 179.5937 -179.8551 0.0984 -0.4403 179.6062 -179.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999996 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 0.297731 -0.252966 -0.340576 0.126902 0.075203 0.068059 0.065036 -0.301483 0.201138 0.078706 -0.104706 0.070948 0.134993 0.088908 0.091183 0.093470 0.361124 0.371254 -0.383957 -0.253213 -0.248123 -0.212169 -0.233210 0.128703 -0.017935 -0.019088 -0.048868 0.040414 -0.050443 0.042705 -0.016606 0.049397 0.049683 0.047787 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5152 0.9740 -0.0973 2.6990 -97.9732 -118.9564 -120.4773 -11.5014 3.7157 2.2527 14.4958 -6.4875 -8.0083 -11.5014 3.7157 2.2527 -4.6164 -25.8215 -3.7157 -59.4175 -28.6353 -38.5440 -1.9134 2.4181 2.4264 -42.0669 -5131.9519 -1678.9929 -497.2293 -8.1473 61.7967 21.8608 18.3395 16.2157 13.0035 -1123.0347 -1091.0446 -350.5865 13.5812 55.3159 6.0988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1005.3282857 5.785E-9 6.021E-6 11.1669902,-5.8095277,-5.3574625,8.5331657,-1.0964348,1.8419101 C01 [X(C14H13N3O4)] -0.9974475 -0.3625411 -0.0348093 0.000003358 -0.000003657 0.000006836 -0.000000259 0.000008161 0.000003180 -0.000007924 -0.000001155 -0.000002044 0.000004116 -0.000004208 0.000004999 -0.000000867 -0.000006976 0.000007219 -0.000001594 -0.000003384 0.000010724 -0.000002136 -0.000004543 0.000007929 -0.000004694 0.000004171 0.000002824 0.000000854 -0.000007138 -0.000013266 0.000000455 -0.000003678 -0.000010189 -0.000001861 0.000002669 -0.000009817 0.000000707 0.000003371 -0.000010450 -0.000001493 -0.000002577 -0.000007935 0.000001697 0.000008092 0.000001509 0.000001748 0.000008600 -0.000005160 -0.000000571 0.000004994 -0.000010437 0.000001370 0.000011483 0.000000157 0.000007237 0.000017378 0.000000908 -0.000009166 -0.000004514 -0.000000452 0.000005773 -0.000014294 0.000005899 0.000004409 -0.000004584 -0.000014393 -0.000005524 -0.000002693 -0.000003556 0.000003264 -0.000002081 -0.000009035 0.000008945 -0.000002298 0.000003594 0.000006925 0.000002932 0.000004931 -0.000007327 -0.000001750 -0.000001287 -0.000008759 0.000005021 0.000005814 -0.000002712 0.000003334 0.000007480 0.000003045 0.000001035 -0.000000581 -0.000000672 -0.000004754 -0.000004205 0.000000878 -0.000005612 0.000008857 0.000000660 0.000003058 0.000011770 -0.000000139 -0.000003474 -0.000000199 0.000000257 -0.000000928 0.000008378 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0473,.988,-.3642;-3.4294,1.6207,-1.3105;-3.2826,1.2966,.9013;-3.9765,2.5213,1.1275;-4.0782,2.6205,2.2125;-3.3998,3.3633,.7221;-4.9665,2.4977,.6528;-2.2763,-.3006,-.4878;-2.8863,-1.6995,-.2069;-3.0026,-1.9862,.8453;-1.6,-2.1405,-.94;-1.4115,-3.1519,-1.3074;-1.7806,-.881,-1.8295;-.8908,-.4296,-2.2924;-2.5943,-.9921,-2.5533;-3.7895,-1.8788,-.7988;.7659,-1.5834,-.2518;-.027,.5248,.2467;1.1155,-.2519,.0293;-.1086,1.7223,.3188;1.4871,-2.4552,-.6528;-1.0744,-.3813,.3705;-.5878,-1.6857,.0443;2.4451,.2489,-.0327;2.7129,1.4528,-.6888;3.4748,-.4811,.5668;4.0224,1.9287,-.7323;1.902,2.0117,-1.1538;4.7809,-.0023,.5016;3.2512,-1.4194,1.0747;5.0578,1.204,-.1428;4.2325,2.8715,-1.2398;5.586,-.5746,.9652;6.0817,1.5786,-.186; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 96 C1[X(C14H13N3O4)] RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0473,.988,-.3642;-3.4294,1.6207,-1.3105;-3.2826,1.2966,.9013;-3.9765,2.5213,1.1275;-4.0782,2.6205,2.2125;-3.3998,3.3633,.7221;-4.9665,2.4977,.6528;-2.2763,-.3006,-.4878;-2.8863,-1.6995,-.2069;-3.0026,-1.9862,.8453;-1.6,-2.1405,-.94;-1.4115,-3.1519,-1.3074;-1.7806,-.881,-1.8295;-.8908,-.4296,-2.2924;-2.5943,-.9921,-2.5533;-3.7895,-1.8788,-.7988;.7659,-1.5834,-.2518;-.027,.5248,.2467;1.1155,-.2519,.0293;-.1086,1.7223,.3188;1.4871,-2.4552,-.6528;-1.0744,-.3813,.3705;-.5878,-1.6857,.0443;2.4451,.2489,-.0327;2.7129,1.4528,-.6888;3.4748,-.4811,.5668;4.0224,1.9287,-.7323;1.902,2.0117,-1.1538;4.7809,-.0023,.5016;3.2512,-1.4194,1.0747;5.0578,1.204,-.1428;4.2325,2.8715,-1.2398;5.586,-.5746,.9652;6.0817,1.5786,-.186; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 22 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2007 1.3237 1.5068 1.4256 1.0942 1.0982 1.0981 1.5517 1.5436 1.4791 1.0967 1.5448 1.0946 1.0925 1.5525 1.4833 1.0999 1.0947 1.405 1.2005 1.3896 1.3985 1.2024 1.3905 1.4222 1.4298 1.397 1.3973 1.394 1.0891 1.3926 1.0901 1.3945 1.0911 1.3955 1.0911 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 13 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 8 8 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 22 13 22 22 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.0323 123.2861 111.6414 116.0087 106.2863 110.1483 110.593 110.2037 110.2968 109.283 123.7093 123.8599 114.5124 86.8261 99.5099 102.8801 116.8093 81.0316 111.9727 117.9615 112.8587 112.5628 124.5807 86.7546 99.5407 125.3417 112.9126 102.1733 81.0473 118.1179 111.976 118.682 112.5173 111.3895 127.2748 105.6374 127.0849 128.1635 105.4991 126.3371 110.7461 123.8885 125.0965 121.6603 101.1841 108.5354 123.0909 101.4704 108.2349 120.2068 119.0947 120.6982 119.2701 120.0096 120.7192 119.4314 119.8961 120.6716 120.4561 119.3682 120.1738 120.3276 119.4608 120.2101 119.8095 120.1043 120.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 8 2 2 2 3 3 3 1 1 1 1 1 1 13 13 13 22 22 22 1 1 1 9 9 9 22 22 22 1 1 9 9 13 13 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 8 8 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 22 9 13 22 5 6 7 10 11 16 10 11 16 10 11 16 11 14 15 11 14 15 11 14 15 18 23 18 23 18 23 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 8 23 8 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -3.9118 178.3395 -105.6788 5.8814 132.8213 72.116 -176.3238 -49.3839 -179.6237 -60.254 60.6519 -77.5828 165.5389 54.7336 153.0852 36.207 -74.5984 50.5479 -66.3304 -177.1357 -165.2071 76.9725 -54.4449 -35.9984 -153.8189 74.7637 63.038 -54.7824 173.8002 -60.4135 179.4126 165.572 45.3982 76.6769 -43.4969 -167.6218 -35.9688 65.8396 76.7091 -151.6379 -49.8295 -57.4632 74.1897 175.9981 36.1873 153.4225 -73.9815 167.2357 -75.5291 57.0669 -62.8804 54.3548 -173.0492 -165.7567 -44.8705 60.1469 -178.9668 -77.0444 43.8419 169.4496 -4.8545 -11.1405 174.5555 123.5507 5.8659 -57.0379 -174.7227 -168.3083 5.9123 11.8857 -173.8936 -124.4234 -7.8658 55.7661 172.3236 133.0657 -46.7408 -40.4207 139.7728 -0.4439 130.3548 -129.5388 1.2599 179.698 0.0863 -0.4986 179.8897 179.5172 -0.143 -0.2883 -179.9486 0.823 -179.6777 -179.5682 -0.0689 0.7595 -179.6895 -179.5829 -0.0319 -0.3598 179.5937 -179.8551 0.0984 -0.4403 179.6062 -179.9879 0.0586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00265 0.00360 0.00499 0.00817 0.01337 0.01465 0.01652 0.01693 0.01706 0.01798 0.01813 0.01942 0.01974 0.02105 0.02356 0.02415 0.02468 0.02626 0.02830 0.02887 0.03034 0.03058 0.03337 0.03410 0.03532 0.03818 0.03882 0.04319 0.04389 0.04476 0.05027 0.05299 0.05531 0.07984 0.08085 0.08295 0.09354 0.09643 0.10467 0.10963 0.11266 0.11948 0.12209 0.13090 0.13326 0.14109 0.17039 0.17523 0.18229 0.18662 0.18863 0.19012 0.19087 0.19335 0.19743 0.20217 0.21022 0.21854 0.23637 0.24121 0.25320 0.25643 0.25667 0.26512 0.29214 0.29802 0.33048 0.33198 0.34622 0.34979 0.35068 0.35350 0.35759 0.35832 0.35936 0.36032 0.36363 0.36505 0.36654 0.36709 0.36838 0.36981 0.37195 0.38912 0.39611 0.39994 0.43800 0.43879 0.47130 0.49635 0.49807 0.52504 0.53700 0.92716 0.94582 0.96719 Angle between quadratic step and forces= 74.56 degrees. 1 2 0.00016736 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.26906 2.50143 2.84735 2.69405 2.06781 2.07538 2.07519 2.93234 2.91691 2.79503 2.07254 2.91932 2.06853 2.06455 2.93380 2.80299 2.07848 2.06876 2.65499 2.26853 2.62589 2.64271 2.27218 2.62768 2.68756 2.70199 2.63988 2.64059 2.63424 2.05808 2.63170 2.06001 2.63531 2.06195 2.63703 2.06184 2.06189 2.18223 2.15175 1.94851 2.02473 1.85505 1.92245 1.93021 1.92342 1.92504 1.90735 2.15913 2.16176 1.99862 1.51540 1.73677 1.79560 2.03871 1.41427 1.95429 2.05882 1.96976 1.96459 2.17434 1.51415 1.73731 2.18763 1.97070 1.78326 1.41454 2.06155 1.95435 2.07139 1.96380 1.94411 2.22136 1.84372 2.21805 2.23688 1.84131 2.20500 1.93288 2.16226 2.18335 2.12337 1.76599 1.89430 2.14834 1.77099 1.88905 2.09801 2.07859 2.10658 2.08166 2.09456 2.10695 2.08447 2.09258 2.10612 2.10236 2.08337 2.09743 2.10011 2.08498 2.09806 2.09107 2.09622 2.09590 -0.06827 3.11261 -1.84444 0.10265 2.31817 1.25866 -3.07743 -0.86191 -3.13503 -1.05163 1.05858 -1.35408 2.88920 0.95528 2.67184 0.63193 -1.30199 0.88223 -1.15768 -3.09160 -2.88341 1.34342 -0.95024 -0.62829 -2.68465 1.30487 1.10022 -0.95613 3.03338 -1.05442 3.13134 2.88978 0.79235 1.33826 -0.75916 -2.92555 -0.62777 1.14912 1.33883 -2.64658 -0.86969 -1.00292 1.29485 3.07175 0.63159 2.67773 -1.29122 2.91881 -1.31823 0.99601 -1.09747 0.94867 -3.02028 -2.89300 -0.78314 1.04976 -3.12356 -1.34468 0.76519 2.95745 -0.08473 -0.19444 3.04657 2.15637 0.10238 -0.99550 -3.04949 -2.93753 0.10319 0.20745 -3.03502 -2.17160 -0.13728 0.97330 3.00761 2.32244 -0.81578 -0.70547 2.43950 -0.00775 2.27512 -2.26088 0.02199 3.13632 0.00151 -0.00870 3.13967 3.13317 -0.00250 -0.00503 -3.14070 0.01436 -3.13597 -3.13406 -0.00120 0.01326 -3.13617 -3.13431 -0.00056 -0.00628 3.13450 -3.13906 0.00172 -0.00768 3.13472 -3.14138 0.00102 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00003 0.00001 0.00004 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00008 -0.00011 -0.00013 -0.00018 -0.00007 -0.00009 -0.00014 0.00068 0.00070 0.00072 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00003 0.00001 0.00003 0.00004 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00008 -0.00005 -0.00007 0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00005 0.00004 -0.00001 0.00008 0.00004 0.00004 0.00008 0.00007 -0.00006 -0.00015 -0.00002 -0.00011 0.00004 0.00005 0.00008 0.00008 -0.00025 -0.00023 -0.00015 -0.00013 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00003 0.00001 0.00004 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00008 -0.00011 -0.00013 -0.00018 -0.00007 -0.00009 -0.00014 0.00068 0.00070 0.00072 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00003 0.00001 0.00003 0.00004 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00008 -0.00005 -0.00007 0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00005 0.00004 -0.00001 0.00008 0.00004 0.00004 0.00008 0.00007 -0.00006 -0.00015 -0.00002 -0.00011 0.00004 0.00005 0.00008 0.00008 -0.00025 -0.00023 -0.00015 -0.00013 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 2.26907 2.50143 2.84736 2.69404 2.06781 2.07538 2.07520 2.93236 2.91694 2.79504 2.07254 2.91930 2.06853 2.06455 2.93378 2.80299 2.07848 2.06875 2.65496 2.26854 2.62589 2.64271 2.27216 2.62772 2.68757 2.70201 2.63988 2.64056 2.63422 2.05808 2.63171 2.06001 2.63533 2.06195 2.63702 2.06184 2.06189 2.18220 2.15174 1.94854 2.02474 1.85505 1.92248 1.93020 1.92342 1.92502 1.90736 2.15917 2.16174 1.99862 1.51538 1.73679 1.79559 2.03871 1.41428 1.95425 2.05882 1.96977 1.96460 2.17433 1.51415 1.73733 2.18765 1.97068 1.78325 1.41455 2.06150 1.95436 2.07138 1.96382 1.94413 2.22137 1.84372 2.21805 2.23685 1.84130 2.20503 1.93291 2.16225 2.18333 2.12342 1.76599 1.89429 2.14833 1.77100 1.88906 2.09798 2.07860 2.10660 2.08165 2.09454 2.10697 2.08446 2.09259 2.10613 2.10234 2.08338 2.09743 2.10011 2.08499 2.09806 2.09108 2.09622 2.09588 -0.06831 3.11254 -1.84456 0.10252 2.31799 1.25859 -3.07753 -0.86205 -3.13434 -1.05093 1.05930 -1.35409 2.88917 0.95524 2.67185 0.63193 -1.30200 0.88225 -1.15767 -3.09160 -2.88343 1.34342 -0.95024 -0.62829 -2.68463 1.30490 1.10023 -0.95610 3.03343 -1.05437 3.13139 2.88976 0.79234 1.33827 -0.75916 -2.92559 -0.62779 1.14909 1.33878 -2.64661 -0.86973 -1.00300 1.29480 3.07168 0.63160 2.67768 -1.29123 2.91882 -1.31828 0.99599 -1.09748 0.94861 -3.02031 -2.89299 -0.78312 1.04978 -3.12354 -1.34467 0.76520 2.95741 -0.08468 -0.19445 3.04665 2.15641 0.10241 -0.99542 -3.04942 -2.93759 0.10304 0.20742 -3.03513 -2.17155 -0.13724 0.97338 3.00769 2.32219 -0.81601 -0.70563 2.43937 -0.00775 2.27510 -2.26092 0.02194 3.13634 0.00153 -0.00870 3.13967 3.13314 -0.00252 -0.00504 -3.14069 0.01437 -3.13597 -3.13405 -0.00121 0.01326 -3.13617 -3.13432 -0.00056 -0.00629 3.13450 -3.13906 0.00172 -0.00768 3.13472 -3.14138 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000860 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.106195e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 22 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2007 1.3237 1.5068 1.4256 1.0942 1.0982 1.0981 1.5517 1.5436 1.4791 1.0967 1.5448 1.0946 1.0925 1.5525 1.4833 1.0999 1.0947 1.405 1.2005 1.3896 1.3985 1.2024 1.3905 1.4222 1.4298 1.397 1.3973 1.394 1.0891 1.3926 1.0901 1.3945 1.0911 1.3955 1.0911 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 13 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 8 8 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 22 13 22 22 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.0323 123.2861 111.6414 116.0087 106.2863 110.1483 110.593 110.2037 110.2968 109.283 123.7093 123.8599 114.5124 86.8261 99.5099 102.8801 116.8093 81.0316 111.9727 117.9615 112.8587 112.5628 124.5807 86.7546 99.5407 125.3417 112.9126 102.1733 81.0473 118.1179 111.976 118.682 112.5173 111.3895 127.2748 105.6374 127.0849 128.1635 105.4991 126.3371 110.7461 123.8885 125.0965 121.6603 101.1841 108.5354 123.0909 101.4704 108.2349 120.2068 119.0947 120.6982 119.2701 120.0096 120.7192 119.4314 119.8961 120.6716 120.4561 119.3682 120.1738 120.3276 119.4608 120.2101 119.8095 120.1043 120.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 8 2 2 2 3 3 3 1 1 1 1 1 1 13 13 13 22 22 22 1 1 1 9 9 9 22 22 22 1 1 9 9 13 13 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 8 8 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 22 9 13 22 5 6 7 10 11 16 10 11 16 10 11 16 11 14 15 11 14 15 11 14 15 18 23 18 23 18 23 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 8 23 8 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -3.9118 178.3395 -105.6788 5.8814 132.8213 72.116 -176.3238 -49.3839 -179.6237 -60.254 60.6519 -77.5828 165.5389 54.7336 153.0852 36.207 -74.5984 50.5479 -66.3304 -177.1357 -165.2071 76.9725 -54.4449 -35.9984 -153.8189 74.7637 63.038 -54.7824 173.8002 -60.4135 179.4126 165.572 45.3982 76.6769 -43.4969 -167.6218 -35.9688 65.8396 76.7091 -151.6379 -49.8295 -57.4632 74.1897 175.9981 36.1873 153.4225 -73.9815 167.2357 -75.5291 57.0669 -62.8804 54.3548 -173.0492 -165.7567 -44.8705 60.1469 -178.9668 -77.0444 43.8419 169.4496 -4.8545 -11.1405 174.5555 123.5507 5.8659 -57.0379 -174.7227 -168.3083 5.9123 11.8857 -173.8936 -124.4234 -7.8658 55.7661 172.3236 133.0657 -46.7408 -40.4207 139.7728 -0.4439 130.3548 -129.5388 1.2599 179.698 0.0863 -0.4986 179.8897 179.5172 -0.143 -0.2883 -179.9486 0.823 -179.6777 -179.5682 -0.0689 0.7595 -179.6895 -179.5829 -0.0319 -0.3598 179.5937 -179.8551 0.0984 -0.4403 179.6062 -179.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 380 A 359 A 359 616 380 75 75 1718.1507876767 34 34 34 1.00e+00 60 F 0.000000 1.200736 0.000000 1.323701 2.240250 0.000000 2.332300 2.656008 1.425629 0.000000 3.219807 3.719153 2.026012 1.094238 0.000000 2.635601 2.677513 2.077779 1.098245 1.798211 0.000000 2.645088 2.643083 2.083178 1.098145 1.799147 1.791259 0.000000 1.506751 2.387033 2.343843 3.669223 4.367083 4.018794 4.045778 0.000000 2.696910 3.540657 3.219002 4.558948 5.092762 5.172899 4.762569 1.551729 0.000000 3.211064 4.223646 3.295254 4.620137 4.924218 5.365708 4.898895 2.268444 1.096740 0.000000 3.494823 4.198868 4.246826 5.626244 6.224681 6.024452 5.948317 2.011714 1.544836 2.275562 0.000000 4.550251 5.181684 5.307507 6.685346 7.267895 7.107832 6.956883 3.090263 2.344339 2.919706 1.092512 0.000000 2.691570 3.040732 3.802003 5.014091 5.820367 5.210210 5.265557 1.543563 2.127256 3.141502 1.552500 2.359256 0.000000 3.221439 3.407643 4.347433 5.470360 6.305256 5.456012 5.818349 2.278723 3.153365 4.089913 2.293271 2.941491 1.099884 0.000000 2.986356 3.011403 4.200795 5.272844 6.161633 5.508796 5.299455 2.201305 2.468050 3.564464 2.215957 2.759758 1.094739 1.812863 0.000000 2.993044 3.554941 3.637385 4.806871 5.421666 5.472172 4.758721 2.208424 1.094620 1.825851 2.209610 2.744921 2.468498 3.568355 2.300643 0.000000 4.600562 5.384032 5.100463 6.421955 6.871005 6.540009 7.094596 3.310011 3.654361 3.945546 2.526180 2.883754 3.076938 2.870588 4.115621 4.597648 0.000000 3.116075 3.899030 3.409316 4.512296 4.966776 4.433880 5.334379 2.506025 3.650897 3.939255 3.314577 4.225012 3.059742 2.846761 4.090549 4.585500 2.306854 0.000000 4.361248 5.094849 4.743565 5.901278 6.323871 5.825603 6.703623 3.431257 4.262078 4.542212 3.446704 4.072146 3.498282 3.073582 4.580436 5.233622 1.404959 1.398464 0.000000 3.105062 3.700392 3.254980 4.031568 4.488978 3.699721 4.930691 3.072697 4.438513 4.733397 4.327775 5.300944 3.766644 3.472840 4.668609 5.269296 3.466624 1.202387 2.340823 0.000000 5.700876 6.420124 6.264357 7.601756 8.058894 7.721927 8.239198 4.339673 4.460600 4.756213 3.116377 3.052208 3.813284 3.527922 4.734055 5.310023 1.200452 3.461528 2.336219 4.576203 0.000000 2.511409 3.518508 2.823789 4.173840 4.628958 4.421998 4.849410 1.479068 2.313848 2.553225 2.255668 3.256546 2.363908 2.669577 3.351382 3.313789 2.284449 1.390508 2.220020 2.315296 3.450980 0.000000 3.655752 4.565339 4.109818 5.509558 5.952052 5.818891 6.086304 2.247764 2.312191 2.561766 1.483278 2.157662 2.362529 2.670197 3.354850 3.316416 1.389560 2.289538 2.226488 3.452437 2.320276 1.429831 0.000000 5.551794 6.166422 5.897198 6.909955 7.295153 6.665781 7.775491 4.774988 5.678952 5.953456 4.784878 5.297536 4.728834 4.085964 5.769735 6.632048 2.494948 2.503074 1.422193 2.969134 2.935031 3.598125 3.598258 0.000000 5.787964 6.175957 6.204742 7.013508 7.476664 6.557895 7.865362 5.292089 6.443566 6.844424 5.619168 6.212564 5.190252 4.370488 6.133524 7.306965 3.633117 3.040234 2.444035 3.008097 4.095832 4.339267 4.613266 1.396965 0.000000 6.749968 7.457195 6.995314 8.052998 8.329217 7.878069 8.951812 5.849715 6.522742 6.655707 5.547690 5.875489 5.789753 5.218834 6.843286 7.522469 3.036890 3.657398 2.430604 4.213894 3.055334 4.554465 4.269515 1.397338 2.428405 0.000000 7.141428 7.480532 7.512049 8.233634 8.646971 7.698192 9.112691 6.685981 7.821082 8.195413 6.943489 7.461240 6.540076 5.668757 7.458418 8.690579 4.813495 4.396180 3.712837 4.267578 5.064805 5.703427 5.909409 2.408092 1.393981 2.791939 0.000000 5.115379 5.348085 5.622775 6.326294 6.889584 5.784069 7.118719 4.821700 6.131717 6.635893 5.436064 6.137297 4.731406 3.880267 5.585618 6.903300 3.876744 2.809526 2.672552 2.508995 4.514061 4.112088 4.615867 2.158582 1.089087 3.412995 2.163411 0.000000 7.937904 8.563124 8.177221 9.135254 9.396278 8.848743 10.063975 7.132409 7.884666 8.039633 6.882236 7.178990 7.018501 6.336988 8.044026 8.869225 4.380290 4.843377 3.704150 5.187929 4.265902 5.868972 5.644999 2.409237 2.794856 1.392637 2.413890 3.883912 0.000000 6.894659 7.717612 7.077926 8.232336 8.446006 8.199670 9.113222 5.851971 6.276094 6.283530 5.302113 5.515110 5.834648 5.428933 6.893130 7.300107 2.821829 3.900228 2.649008 4.661486 2.677483 4.503750 3.983778 2.158553 3.413112 1.090108 3.882013 4.308061 2.162548 0.000000 8.110953 8.577288 8.406020 9.217828 9.540493 8.771658 10.138652 7.494748 8.458302 8.724853 7.493118 7.885541 7.345452 6.532627 8.317959 9.391910 5.118710 5.144688 4.206103 5.212794 5.138028 6.354544 6.344970 2.783962 2.420465 2.418535 1.394545 3.410759 1.395457 3.410099 0.000000 7.570278 7.763675 7.971296 8.550762 9.002770 7.895769 9.399071 7.279546 8.522789 8.960521 7.695942 8.254727 7.112396 6.184937 7.953515 9.333364 5.730526 5.085238 4.591532 4.753429 6.021231 6.429369 6.756686 3.395571 2.150732 3.883073 1.091139 2.485480 3.404744 4.973135 2.159854 0.000000 8.873631 9.553784 9.064038 10.052454 10.254773 9.813777 10.994983 8.000043 8.626605 8.704573 7.597322 7.795618 7.884824 7.251315 8.914683 9.628671 5.072587 5.764524 4.578794 6.174220 4.791129 6.689616 6.340217 3.396866 3.885927 2.150473 3.404788 4.974971 1.091079 2.485374 2.161011 4.309191 0.000000 9.149738 9.577414 9.431398 10.187317 10.491027 9.690620 11.117964 8.571899 9.548331 9.812979 8.567827 8.932116 8.400351 7.555478 9.353381 10.477043 6.185409 6.213938 5.297201 6.212455 6.131819 7.440422 7.429075 3.875065 3.408428 3.406657 2.159085 4.312006 2.159713 4.311559 1.091103 2.490250 2.491431 0.000000 C14H13N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0427,-.7694,.3173;-3.4438,-1.2194,1.3558;-3.2775,-1.2893,-.8772;-3.9964,-2.5203,-.8929;-4.094,-2.8052,-1.9449;-3.4403,-3.2902,-.3414;-4.9882,-2.3942,-.4388;-2.2448,.5051,.2216;-2.8229,1.8456,-.3046;-2.9269,1.9466,-1.3917;-1.5315,2.3816,.3524;-1.3233,3.4376,.5397;-1.7444,1.3005,1.4461;-.8672,.9189,1.989;-2.5596,1.5527,2.1319;-3.7253,2.1437,.2385;.8257,1.6651,-.2059;-.0097,-.4812,-.3366;1.148,.2982,-.2472;-.1167,-1.671,-.1996;1.5632,2.5787,.0437;-1.0366,.4105,-.6263;-.5239,1.7416,-.528;2.4661,-.2109,-.0864;2.7041,-1.287,.772;3.5147,.3823,-.7944;4.0027,-1.7745,.9101;1.8787,-1.7397,1.3197;4.8098,-.1042,-.6345;3.3143,1.2219,-1.4602;5.0569,-1.1849,.213;4.1896,-2.6183,1.5761;5.6297,.3619,-1.1831;6.0722,-1.5669,.3305; 0.6438445 0.2115270 0.1754180 1 -1005.32828574 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 1.10D+02 4.18D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.28D+01 5.26D-01. 102 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 2.23D-01 4.79D-02. 102 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.24D-03 3.71D-03. 102 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.47D-05 2.68D-04. 102 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 5.99D-08 2.11D-05. 76 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.86D-10 1.12D-06. 12 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 5.27D-13 5.41D-08. 3 vectors produced by pass 8 Test12= 2.13D-14 1.00D-09 XBig12= 1.64D-15 2.84D-09. 2 vectors produced by pass 9 Test12= 2.13D-14 1.00D-09 XBig12= 5.90D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 705 with 105 vectors. Isotropic polarizability for W= 0.000000 208.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10578.300S Thu Dec 1 11:19:36 2022 -19.68111 -19.63103 -19.62857 -19.62580 -14.82762 -14.82720 -14.82557 -10.70837 -10.70706 -10.69495 -10.63001 -10.62050 -10.61028 -10.60243 -10.57704 -10.57297 -10.56443 -10.56384 -10.56120 -10.56102 -10.55935 -1.23646 -1.22809 -1.17597 -1.15062 -1.13515 -1.07208 -0.97890 -0.94840 -0.94346 -0.84536 -0.84069 -0.83651 -0.77785 -0.76808 -0.74804 -0.71802 -0.69265 -0.67879 -0.67541 -0.63973 -0.62387 -0.61020 -0.58819 -0.58108 -0.57162 -0.56576 -0.55280 -0.55079 -0.53991 -0.52979 -0.51955 -0.51094 -0.50625 -0.50226 -0.49356 -0.48659 -0.47231 -0.46114 -0.45188 -0.43897 -0.43293 -0.42872 -0.42474 -0.41630 -0.41438 -0.38918 -0.37797 -0.37591 -0.37448 -0.36424 -0.35775 -0.31411 -0.30064 -0.29514 0.01047 0.02149 0.03435 0.04806 0.08155 0.10575 0.11297 0.12485 0.13520 0.13903 0.15136 0.15238 0.16527 0.16749 0.17400 0.17844 0.18411 0.18731 0.19265 0.19914 0.20910 0.20941 0.21325 0.21660 0.22620 0.23488 0.26012 0.27430 0.27653 0.29695 0.31534 0.32734 0.32837 0.33094 0.33706 0.35192 0.35954 0.38038 0.39661 0.39892 0.40598 0.42154 0.44863 0.45050 0.45981 0.47676 0.48536 0.49203 0.49940 0.50626 0.51346 0.51495 0.52775 0.53284 0.53362 0.53897 0.55706 0.56423 0.56823 0.57438 0.58249 0.58860 0.60259 0.61611 0.63437 0.64070 0.64951 0.65306 0.66041 0.67637 0.67803 0.68231 0.68959 0.69206 0.69760 0.70157 0.70229 0.71030 0.71525 0.71806 0.72253 0.72585 0.72886 0.73522 0.73657 0.74564 0.75221 0.75784 0.75985 0.76656 0.77609 0.78422 0.79162 0.79379 0.80664 0.82037 0.83682 0.84795 0.87486 0.89657 0.90792 0.91503 0.92476 0.93910 0.95407 0.96635 0.96935 1.00241 1.01044 1.03557 1.04197 1.07404 1.08832 1.09208 1.11064 1.12610 1.14652 1.15713 1.17295 1.18216 1.19900 1.21840 1.22495 1.23742 1.25163 1.26035 1.26937 1.28430 1.28792 1.29857 1.30251 1.30956 1.31688 1.33973 1.35076 1.35835 1.35972 1.38577 1.41349 1.41962 1.42917 1.45276 1.47648 1.51091 1.52357 1.52928 1.56230 1.57221 1.57252 1.60348 1.61902 1.63131 1.64937 1.66046 1.67301 1.69321 1.69464 1.72094 1.72977 1.73556 1.74568 1.75108 1.75821 1.78367 1.78546 1.78797 1.79379 1.80180 1.80863 1.81279 1.81939 1.82729 1.83718 1.83979 1.84665 1.85088 1.86943 1.88185 1.89419 1.90742 1.90854 1.93592 1.94108 1.95003 1.95850 1.96713 1.97118 1.98448 1.98623 2.00472 2.01394 2.02332 2.02988 2.03511 2.04211 2.05614 2.06233 2.07877 2.08487 2.09001 2.11093 2.13519 2.13793 2.14828 2.17016 2.18134 2.19513 2.20153 2.21544 2.24685 2.25794 2.27670 2.31688 2.32708 2.33089 2.34003 2.34842 2.35292 2.35494 2.37787 2.39318 2.41598 2.43975 2.45505 2.47133 2.47738 2.49226 2.52093 2.54201 2.57170 2.57512 2.58893 2.63571 2.64777 2.65085 2.65885 2.69160 2.69874 2.70768 2.73275 2.74658 2.74943 2.75303 2.75749 2.78644 2.79523 2.79805 2.81909 2.83509 2.84336 2.85429 2.86184 2.88855 2.89305 2.90212 2.90330 2.91991 2.95310 2.96130 3.00387 3.01984 3.03485 3.04976 3.05648 3.06160 3.10064 3.12900 3.15230 3.19484 3.22357 3.24871 3.26304 3.28102 3.29312 3.30796 3.37132 3.48611 3.49078 3.64542 3.66302 3.68360 3.70726 3.72707 3.74853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 0.297732 -0.252967 -0.340576 0.126901 0.075203 0.068059 0.065036 -0.301483 0.201138 0.078706 -0.104706 0.070947 0.134992 0.088908 0.091183 0.093470 0.361124 0.371253 -0.383956 -0.253213 -0.248124 -0.212169 -0.233210 0.128703 -0.017936 -0.019088 -0.048868 0.040414 -0.050443 0.042705 -0.016606 0.049397 0.049683 0.047787 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 8 9 11 13 17 18 19 20 21 22 23 24 25 26 27 29 31 C O O C C C C C C C N O O N N C C C C C C 0.297732 -0.252967 -0.340576 0.335199 -0.301483 0.373314 -0.033759 0.315083 0.361124 0.371253 -0.383956 -0.253213 -0.248124 -0.212169 -0.233210 0.128703 0.022479 0.023617 0.000530 -0.000760 0.031182 -0.00000 260.332 -9.668 207.356 -4.610 -23.699 158.347 227.451 0.138 210.206 -4.312 -27.007 170.421 -0.0009 -0.0004 0.0008 3.1935 6.2627 9.5694 40.2521 42.9839 48.8267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.1946 42.8675 48.7969 59.7330 84.1660 101.9287 154.9434 159.7369 168.7394 171.9776 196.4531 279.5435 286.9717 309.2382 321.5498 350.8885 388.9803 411.2942 422.2941 443.1595 526.9862 550.4683 567.4709 588.5563 624.8507 651.9758 657.4623 715.3341 720.1070 760.4151 773.4001 778.0471 801.9613 814.2158 840.3922 851.6494 865.6587 869.0557 926.2135 942.5687 960.2169 969.8458 972.0018 1015.8668 1018.6359 1022.5734 1045.0753 1047.6567 1057.3076 1074.8847 1088.2637 1102.8255 1122.0427 1152.1486 1163.3276 1175.4949 1177.5343 1179.4660 1191.6575 1198.2373 1211.7731 1228.3927 1238.4246 1271.8263 1287.3464 1330.2305 1331.1790 1357.6936 1361.5087 1421.1779 1447.3966 1462.7709 1463.8368 1469.3088 1489.2067 1497.3159 1507.3661 1550.1973 1682.6810 1695.8855 1875.2122 1902.2368 1932.4000 3084.8349 3109.3068 3128.9024 3183.1397 3208.2642 3218.6161 3219.8576 3220.9989 3222.0175 3228.2820 3236.9302 3245.0088 3257.0290 4.6155 4.9387 4.4041 5.7479 7.5697 4.8797 2.8995 1.8718 4.9001 3.3595 4.3976 5.4238 7.2493 5.2090 4.3279 5.0248 6.5338 4.8648 2.8589 5.7265 3.2284 3.2257 2.3132 7.0494 6.2881 6.0457 6.9221 6.9376 1.7654 8.3189 3.1351 5.8371 7.1141 3.0927 4.9740 2.4567 1.7725 1.8040 3.1429 1.9471 1.5567 1.9565 3.0941 4.9306 1.3812 1.5732 2.1897 1.3486 2.2689 2.4942 2.1943 1.4398 2.6464 1.0926 2.3594 1.3030 1.6620 1.4111 3.0236 1.9582 2.9197 1.8002 2.0390 2.5868 2.5327 3.7690 1.7233 5.3473 6.5862 2.2221 1.1446 4.8862 1.0656 1.0712 1.3558 2.6946 1.5605 3.2062 6.9814 6.6570 12.9325 12.4010 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