Gaussian 16 GINC-GECKO GMALLOCI oxolinic_acid opt 6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 (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 250.14279999999985 -1 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0523,.6245,.1367;-3.6816,-1.7335,-.1849;1.41,-2.4292,-.2596;3.8788,-1.9272,.4619;4.6461,.0412,-.4139;.773,1.5661,.2854;-.3588,.7231,.1655;-.1684,-.6777,-.0256;-1.6817,1.2038,.2255;.5636,2.9988,.4807;-2.7282,.3086,.0986;-2.5182,-1.0351,-.0846;-1.2493,-1.5643,-.1517;2.0406,1.018,.2155;1.21,-1.232,-.0957;2.3343,-.275,.0401;-4.6505,-.675,-.044;.4896,3.734,-.8417;3.743,-.6691,-.0081;-1.8945,2.2631,.3694;-.4147,3.0921,.9523;1.4538,3.3592,.9963;-1.1071,-2.6351,-.2978;2.9032,1.6778,.3089;-5.193,-.886,.8775;-5.185,-.6296,-.9929;.444,3.0118,-1.6569;-.4028,4.3596,-.8602;1.3744,4.3596,-.9596; g16 Output=mol.log NProcShared=12 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 oxolinic_acid 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 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 17 17 18 18 18 11 17 12 17 15 19 19 7 10 14 8 9 13 15 11 20 18 21 22 12 13 23 16 24 16 19 25 26 27 28 29 1.3618 1.4419 1.3606 1.4419 1.2248 1.3499 1.2185 1.4163 1.461 1.3828 1.4265 1.4088 1.4037 1.4873 1.383 1.09 1.5148 1.09 1.09 1.3723 1.3765 1.09 1.3375 1.09 1.4827 1.4636 1.09 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 A50 A51 A52 A53 11 12 7 7 10 6 6 8 7 7 13 7 7 11 6 6 6 18 18 21 1 1 9 2 2 11 8 8 12 6 6 16 3 3 8 14 14 15 1 1 1 2 2 25 10 10 10 27 27 28 4 4 5 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 17 10 14 14 8 9 9 13 15 15 11 20 20 18 21 22 21 22 22 9 12 12 11 13 13 12 23 23 16 24 24 8 16 16 15 19 19 2 25 26 25 26 26 27 28 29 28 29 29 5 16 16 101.0001 100.9847 118.7143 119.4944 121.7913 119.2844 122.9348 117.7808 121.9708 119.7335 118.2957 119.0637 121.3689 119.5674 111.4833 105.6877 105.6879 106.9977 106.9976 119.9999 125.6638 112.3131 122.0231 112.4322 125.9649 121.6029 117.5586 122.1459 120.2955 126.2362 118.7635 115.0002 121.4611 121.2879 117.2509 118.0006 118.4238 123.5756 113.27 105.9619 105.962 105.9605 105.9604 119.9998 109.4713 109.4711 109.4711 109.4712 109.4716 109.4711 125.7806 109.6533 124.5662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 17 17 12 12 12 10 10 14 14 7 7 7 14 14 14 7 7 10 10 6 6 9 9 6 6 8 8 7 7 15 15 7 7 13 13 7 7 20 20 6 6 6 21 21 21 22 22 22 1 1 9 9 2 2 11 11 6 6 24 24 3 3 8 8 14 14 15 15 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 11 11 17 17 17 12 12 17 17 17 7 7 7 7 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 9 12 2 25 26 11 13 1 25 26 8 9 8 9 18 21 22 18 21 22 16 24 16 24 13 15 13 15 11 20 11 20 12 23 12 23 3 16 3 16 1 12 1 12 27 28 29 27 28 29 27 28 29 2 13 2 13 8 23 8 23 15 19 15 19 14 19 14 19 4 5 4 5 179.9951 -0.0161 0.022 115.7648 -115.7207 0.0084 179.9923 -0.0191 -115.7627 115.7245 179.9958 0.0265 -0.0088 -179.9781 -89.9986 25.9046 154.0982 90.0061 -154.0906 -25.8971 -0.018 179.9818 179.9773 -0.0229 -179.9796 0.0176 -0.0086 179.9885 179.9889 -0.0109 0.0191 -179.9807 -0.0016 179.9981 -179.9988 0.001 -179.9602 -0.0029 0.0371 179.9943 179.9675 -0.0203 -0.0328 179.9795 9.3122 129.3121 -110.6882 -105.7857 14.2143 134.2139 124.4103 -115.5898 4.4099 0.0054 -179.9793 179.9946 0.0099 -179.9813 0.019 0.0013 -179.9985 0.0327 -179.9945 -179.9671 0.0056 179.9363 -0.0349 -0.021 -179.9922 150.0133 -30.0021 -30.0156 149.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 29 1.00e+00 60 F Berny optimization. local minimum Step number 56 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00160 0.00232 0.00594 0.00823 0.00974 0.01478 0.01595 0.01708 0.01770 0.01946 0.02065 0.02144 0.02193 0.02239 0.02287 0.02304 0.02701 0.04049 0.04342 0.05252 0.05565 0.05794 0.07401 0.08013 0.09492 0.11303 0.11704 0.11899 0.12716 0.12879 0.15395 0.15665 0.15829 0.15978 0.16113 0.19461 0.21605 0.22128 0.23061 0.23447 0.23836 0.24504 0.24749 0.24872 0.25358 0.26111 0.26855 0.27528 0.29309 0.31095 0.32500 0.34078 0.34187 0.34644 0.34705 0.34752 0.34806 0.34815 0.34833 0.34904 0.34961 0.35382 0.36453 0.36799 0.37568 0.38524 0.41225 0.42093 0.42607 0.44153 0.44601 0.45447 0.46386 0.47931 0.49284 0.49436 0.52679 0.60547 0.86569 0.92121 -1.75732926e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.58271 2.72215 2.60062 2.70901 2.35502 2.37329 2.39245 2.63305 2.78738 2.57396 2.67676 2.68825 2.68193 2.81123 2.59413 2.04243 2.89037 2.06480 2.06260 2.64790 2.58440 2.04618 2.58888 2.04845 2.75390 2.91654 2.07207 2.06462 2.06582 2.06756 2.06701 1.85152 1.85113 2.12763 2.08476 2.06977 2.06661 2.10888 2.10768 2.09387 2.13833 2.05098 2.04164 2.14199 2.09955 1.97794 1.89698 1.86008 1.94315 1.92164 1.85844 2.22651 1.91591 2.14061 1.90912 2.25609 2.11772 2.06483 2.06558 2.15278 2.20569 2.02553 2.05196 2.08286 2.19775 2.00250 2.06818 2.01906 2.19589 1.87932 1.90569 1.90678 1.91622 1.91341 1.94132 1.95148 1.91329 1.93028 1.88756 1.88965 1.89002 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2.78738 2.57396 2.67676 2.68825 2.68193 2.81123 2.59413 2.04243 2.89037 2.06480 2.06260 2.64790 2.58440 2.04618 2.58888 2.04845 2.75390 2.91654 2.07207 2.06462 2.06582 2.06756 2.06701 1.85152 1.85113 2.12763 2.08476 2.06977 2.06661 2.10888 2.10768 2.09387 2.13833 2.05098 2.04164 2.14199 2.09955 1.97794 1.89699 1.86008 1.94315 1.92164 1.85844 2.22651 1.91591 2.14061 1.90912 2.25609 2.11772 2.06483 2.06558 2.15278 2.20569 2.02553 2.05196 2.08286 2.19775 2.00250 2.06818 2.01906 2.19589 1.87932 1.90569 1.90678 1.91622 1.91341 1.94132 1.95148 1.91329 1.93028 1.88756 1.88965 1.89002 2.21237 2.05777 2.01286 -3.05691 0.10324 -0.17057 1.90909 -2.24748 -0.11143 3.05463 0.17326 -1.89966 2.24593 3.09699 -0.04981 0.00477 3.14115 -1.40148 0.76869 2.76539 1.69115 -2.42186 -0.42516 -0.01660 3.12458 -3.11046 0.03072 3.13423 -0.00503 -0.00216 -3.14142 -3.13018 0.01626 0.00608 -3.13067 -0.00288 3.13611 3.13649 -0.00770 -3.11448 0.01448 0.02939 -3.12483 -3.12607 -0.00521 0.01081 3.13166 1.05784 -3.13223 -1.04943 -1.08703 1.00608 3.08888 3.13916 -1.05091 1.03189 0.00496 3.12437 -3.11917 0.00024 3.11846 -0.02039 0.00390 -3.13495 0.02684 -3.10422 -3.11433 0.03779 3.10412 -0.04918 -0.02387 3.10601 2.91792 -0.20467 -0.21225 2.94834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000036 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.591039e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 17 17 18 18 18 11 17 12 17 15 19 19 7 10 14 8 9 13 15 11 20 18 21 22 12 13 23 16 24 16 19 25 26 27 28 29 1.3667 1.4405 1.3762 1.4335 1.2462 1.2559 1.266 1.3934 1.475 1.3621 1.4165 1.4226 1.4192 1.4876 1.3728 1.0808 1.5295 1.0926 1.0915 1.4012 1.3676 1.0828 1.37 1.084 1.4573 1.5434 1.0965 1.0925 1.0932 1.0941 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 7 10 6 6 8 7 7 13 7 7 11 6 6 6 18 18 21 1 1 9 2 2 11 8 8 12 6 6 16 3 3 8 14 14 15 1 1 1 2 2 25 10 10 10 27 27 28 4 4 5 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 17 10 14 14 8 9 9 13 15 15 11 20 20 18 21 22 21 22 22 9 12 12 11 13 13 12 23 23 16 24 24 8 16 16 15 19 19 2 25 26 25 26 26 27 28 29 28 29 29 5 16 16 106.0842 106.0617 121.9044 119.448 118.5888 118.4082 120.83 120.7611 119.9702 122.5173 117.5124 116.9774 122.7267 120.2953 113.3274 108.6892 106.5745 111.3344 110.1019 106.4806 127.5696 109.7738 122.6479 109.3846 129.2643 121.3364 118.3058 118.3489 123.3451 126.3768 116.0543 117.5689 119.3391 125.9216 114.7348 118.4981 115.6837 125.815 107.677 109.1878 109.2507 109.7914 109.6304 111.2293 111.8118 109.6233 110.597 108.149 108.269 108.2899 126.7597 117.9016 115.3284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 11 17 17 12 12 12 10 10 14 14 7 7 7 14 14 14 7 7 10 10 6 6 9 9 6 6 8 8 7 7 15 15 7 7 13 13 7 7 20 20 6 6 6 21 21 21 22 22 22 1 1 9 9 2 2 11 11 6 6 24 24 3 3 8 8 14 14 15 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 11 11 17 17 17 12 12 17 17 17 7 7 7 7 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 9 12 2 25 26 11 13 1 25 26 8 9 8 9 18 21 22 18 21 22 16 24 16 24 13 15 13 15 11 20 11 20 12 23 12 23 3 16 3 16 1 12 1 12 27 28 29 27 28 29 27 28 29 2 13 2 13 8 23 8 23 15 19 15 19 14 19 14 19 4 5 4 -175.1484 5.9147 -9.7721 109.3837 -128.7702 -6.3838 175.018 9.9263 -108.8435 128.6814 177.4445 -2.8541 0.2734 179.9748 -80.2987 44.0429 158.4454 96.8958 -138.7626 -24.36 -0.951 179.0251 -178.216 1.7601 179.5779 -0.2883 -0.1237 -179.9899 -179.346 0.9314 0.3483 -179.3743 -0.1652 179.6858 179.7076 -0.4414 -178.4465 0.8295 1.6842 -179.0399 -179.1105 -0.2987 0.6192 179.431 60.6102 -179.4633 -60.1279 -62.2822 57.6443 176.9798 179.861 -60.2125 59.123 0.284 179.0133 -178.7153 0.014 178.675 -1.168 0.2233 -179.6197 1.5376 -177.8588 -178.4381 2.1654 177.8528 -2.818 -1.3678 177.9614 167.1839 -11.7273 -12.162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14279999999985 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0.000000615 -0.000000965 -0.000004215 0.000003190 -0.000001077 0.000005067 -0.000001299 0.000001194 -0.000001631 0.000005001 -0.000000522 0.000002522 -0.000007326 0.000000844 0.000002006 -0.000008350 0.000000693 -0.000004385 -0.000000867 -0.000001006 -0.000006557 0.000000696 -0.000001530 -0.000004618 0.000001846 -0.000001132 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.042,.5902,.0191;-3.7043,-1.6822,-.307;1.3654,-2.5096,-.3035;4.1535,-1.8826,.2266;4.6091,.321,.0857;.7556,1.5231,.3027;-.3498,.6898,.1442;-.1271,-.6953,-.0512;-1.671,1.2158,.1841;.6154,2.9835,.4555;-2.7019,.3221,.0328;-2.4909,-1.0497,-.1598;-1.2294,-1.5755,-.2074;2.008,.9894,.2602;1.237,-1.287,-.0992;2.3224,-.333,.0894;-4.7039,-.6874,-.0499;.4054,3.7139,-.8718;3.8271,-.6737,.1312;-1.8772,2.2678,.3215;-.2001,3.1858,1.154;1.5297,3.3354,.9367;-1.0288,-2.6285,-.3604;2.8279,1.6895,.3733;-5.1933,-.892,.9097;-5.4277,-.6743,-.8683;-.5034,3.3803,-1.3796;.3188,4.7893,-.6898;1.2536,3.5463,-1.5417; Gaussian 16 GINC-GECKO GMALLOCI oxolinic_acid 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.042,.5902,.0191;-3.7043,-1.6822,-.307;1.3654,-2.5096,-.3035;4.1535,-1.8826,.2266;4.6091,.321,.0857;.7556,1.5231,.3027;-.3498,.6898,.1442;-.1271,-.6953,-.0512;-1.671,1.2158,.1841;.6154,2.9835,.4555;-2.7019,.3221,.0328;-2.4909,-1.0497,-.1598;-1.2294,-1.5755,-.2074;2.008,.9894,.2602;1.237,-1.287,-.0992;2.3224,-.333,.0894;-4.7039,-.6874,-.0499;.4054,3.7139,-.8718;3.8271,-.6737,.1312;-1.8772,2.2678,.3215;-.2001,3.1858,1.154;1.5297,3.3354,.9367;-1.0288,-2.6285,-.3604;2.8279,1.6895,.3733;-5.1933,-.892,.9097;-5.4277,-.6743,-.8683;-.5034,3.3803,-1.3796;.3188,4.7893,-.6898;1.2536,3.5463,-1.5417; oxolinic_acid 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 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 17 17 18 18 18 11 17 12 17 15 19 19 7 10 14 8 9 13 15 11 20 18 21 22 12 13 23 16 24 16 19 25 26 27 28 29 1.3667 1.4405 1.3762 1.4335 1.2462 1.2559 1.266 1.3934 1.475 1.3621 1.4165 1.4226 1.4192 1.4876 1.3728 1.0808 1.5295 1.0926 1.0915 1.4012 1.3676 1.0828 1.37 1.084 1.4573 1.5434 1.0965 1.0925 1.0932 1.0941 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 12 7 7 10 6 6 8 7 7 13 7 7 11 6 6 6 18 18 21 1 1 9 2 2 11 8 8 12 6 6 16 3 3 8 14 14 15 1 1 1 2 2 25 10 10 10 27 27 28 4 4 5 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 17 10 14 14 8 9 9 13 15 15 11 20 20 18 21 22 21 22 22 9 12 12 11 13 13 12 23 23 16 24 24 8 16 16 15 19 19 2 25 26 25 26 26 27 28 29 28 29 29 5 16 16 106.0842 106.0617 121.9044 119.448 118.5888 118.4082 120.83 120.7611 119.9702 122.5173 117.5124 116.9774 122.7267 120.2953 113.3274 108.6892 106.5745 111.3344 110.1019 106.4806 127.5696 109.7738 122.6479 109.3846 129.2643 121.3364 118.3058 118.3489 123.3451 126.3768 116.0543 117.5689 119.3391 125.9216 114.7348 118.4981 115.6837 125.815 107.677 109.1878 109.2507 109.7914 109.6304 111.2293 111.8118 109.6233 110.597 108.149 108.269 108.2899 126.7597 117.9016 115.3284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 11 11 11 17 17 12 12 12 10 10 14 14 7 7 7 14 14 14 7 7 10 10 6 6 9 9 6 6 8 8 7 7 15 15 7 7 13 13 7 7 20 20 6 6 6 21 21 21 22 22 22 1 1 9 9 2 2 11 11 6 6 24 24 3 3 8 8 14 14 15 15 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 11 11 17 17 17 12 12 17 17 17 7 7 7 7 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 9 12 2 25 26 11 13 1 25 26 8 9 8 9 18 21 22 18 21 22 16 24 16 24 13 15 13 15 11 20 11 20 12 23 12 23 3 16 3 16 1 12 1 12 27 28 29 27 28 29 27 28 29 2 13 2 13 8 23 8 23 15 19 15 19 14 19 14 19 4 5 4 5 -175.1484 5.9147 -9.7721 109.3837 -128.7702 -6.3838 175.018 9.9263 -108.8435 128.6814 177.4445 -2.8541 0.2734 179.9748 -80.2987 44.0429 158.4454 96.8958 -138.7626 -24.36 -0.951 179.0251 -178.216 1.7601 179.5779 -0.2883 -0.1237 -179.9899 -179.346 0.9314 0.3483 -179.3743 -0.1652 179.6858 179.7076 -0.4414 -178.4465 0.8295 1.6842 -179.0399 -179.1105 -0.2987 0.6192 179.431 60.6102 -179.4633 -60.1279 -62.2822 57.6443 176.9798 179.861 -60.2125 59.123 0.284 179.0133 -178.7153 0.014 178.675 -1.168 0.2233 -179.6197 1.5376 -177.8588 -178.4381 2.1654 177.8528 -2.818 -1.3678 177.9614 167.1839 -11.7273 -12.162 168.9268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00242 0.00278 0.00565 0.00749 0.01031 0.01415 0.01444 0.01650 0.01698 0.01741 0.01796 0.01863 0.02072 0.02290 0.02501 0.02748 0.02949 0.04423 0.04455 0.04543 0.04595 0.05011 0.08133 0.08339 0.09829 0.09989 0.10118 0.11182 0.11675 0.11703 0.11879 0.12306 0.12502 0.13555 0.16289 0.16982 0.17444 0.18497 0.18696 0.19634 0.20054 0.20676 0.21203 0.21373 0.22237 0.22660 0.23777 0.25155 0.27211 0.28551 0.28774 0.29188 0.30249 0.31675 0.32779 0.33106 0.34011 0.34126 0.34177 0.34291 0.34787 0.34939 0.35167 0.36476 0.37170 0.37569 0.38062 0.39440 0.40435 0.42347 0.43288 0.44251 0.44643 0.49345 0.50704 0.51939 0.52539 0.57195 0.72686 0.75197 Angle between quadratic step and forces= 79.98 degrees. 1 2 0.00000367 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.58271 2.72215 2.60062 2.70901 2.35502 2.37329 2.39245 2.63305 2.78738 2.57396 2.67676 2.68825 2.68193 2.81123 2.59413 2.04243 2.89037 2.06480 2.06260 2.64790 2.58440 2.04618 2.58888 2.04845 2.75390 2.91654 2.07207 2.06462 2.06582 2.06756 2.06701 1.85152 1.85113 2.12763 2.08476 2.06977 2.06661 2.10888 2.10768 2.09387 2.13833 2.05098 2.04164 2.14199 2.09955 1.97794 1.89698 1.86008 1.94315 1.92164 1.85844 2.22651 1.91591 2.14061 1.90912 2.25609 2.11772 2.06483 2.06558 2.15278 2.20569 2.02553 2.05196 2.08286 2.19775 2.00250 2.06818 2.01906 2.19589 1.87932 1.90569 1.90678 1.91622 1.91341 1.94132 1.95148 1.91329 1.93028 1.88756 1.88965 1.89002 2.21237 2.05777 2.01286 -3.05692 0.10323 -0.17056 1.90911 -2.24746 -0.11142 3.05464 0.17325 -1.89968 2.24591 3.09699 -0.04981 0.00477 3.14115 -1.40148 0.76869 2.76539 1.69115 -2.42186 -0.42516 -0.01660 3.12458 -3.11046 0.03072 3.13423 -0.00503 -0.00216 -3.14142 -3.13018 0.01626 0.00608 -3.13067 -0.00288 3.13611 3.13649 -0.00770 -3.11448 0.01448 0.02939 -3.12484 -3.12607 -0.00521 0.01081 3.13166 1.05785 -3.13223 -1.04943 -1.08703 1.00608 3.08888 3.13917 -1.05091 1.03189 0.00496 3.12437 -3.11917 0.00024 3.11847 -0.02039 0.00390 -3.13496 0.02684 -3.10422 -3.11433 0.03779 3.10412 -0.04918 -0.02387 3.10601 2.91791 -0.20468 -0.21227 2.94833 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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 0.00001 0.00001 0.00001 0.00001 2.58271 2.72215 2.60062 2.70901 2.35502 2.37329 2.39245 2.63305 2.78738 2.57396 2.67676 2.68825 2.68193 2.81123 2.59413 2.04243 2.89037 2.06480 2.06260 2.64790 2.58440 2.04618 2.58888 2.04845 2.75390 2.91654 2.07207 2.06462 2.06582 2.06756 2.06701 1.85152 1.85113 2.12763 2.08476 2.06977 2.06661 2.10888 2.10768 2.09387 2.13833 2.05098 2.04164 2.14198 2.09955 1.97794 1.89699 1.86008 1.94315 1.92164 1.85844 2.22651 1.91591 2.14061 1.90912 2.25609 2.11772 2.06483 2.06558 2.15278 2.20569 2.02553 2.05196 2.08286 2.19775 2.00250 2.06818 2.01906 2.19589 1.87932 1.90569 1.90678 1.91622 1.91341 1.94132 1.95148 1.91329 1.93028 1.88756 1.88965 1.89002 2.21237 2.05777 2.01286 -3.05691 0.10324 -0.17056 1.90910 -2.24747 -0.11142 3.05464 0.17326 -1.89967 2.24592 3.09699 -0.04981 0.00477 3.14115 -1.40148 0.76869 2.76539 1.69115 -2.42186 -0.42516 -0.01660 3.12458 -3.11046 0.03072 3.13423 -0.00503 -0.00216 -3.14142 -3.13018 0.01626 0.00608 -3.13067 -0.00288 3.13611 3.13649 -0.00770 -3.11448 0.01448 0.02939 -3.12483 -3.12607 -0.00521 0.01081 3.13166 1.05784 -3.13223 -1.04943 -1.08703 1.00608 3.08888 3.13916 -1.05091 1.03189 0.00496 3.12437 -3.11917 0.00024 3.11847 -0.02039 0.00390 -3.13495 0.02684 -3.10422 -3.11433 0.03779 3.10412 -0.04918 -0.02387 3.10601 2.91792 -0.20467 -0.21226 2.94834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.880231e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 17 17 18 18 18 11 17 12 17 15 19 19 7 10 14 8 9 13 15 11 20 18 21 22 12 13 23 16 24 16 19 25 26 27 28 29 1.3667 1.4405 1.3762 1.4335 1.2462 1.2559 1.266 1.3934 1.475 1.3621 1.4165 1.4226 1.4192 1.4876 1.3728 1.0808 1.5295 1.0926 1.0915 1.4012 1.3676 1.0828 1.37 1.084 1.4573 1.5434 1.0965 1.0925 1.0932 1.0941 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 7 10 6 6 8 7 7 13 7 7 11 6 6 6 18 18 21 1 1 9 2 2 11 8 8 12 6 6 16 3 3 8 14 14 15 1 1 1 2 2 25 10 10 10 27 27 28 4 4 5 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 17 10 14 14 8 9 9 13 15 15 11 20 20 18 21 22 21 22 22 9 12 12 11 13 13 12 23 23 16 24 24 8 16 16 15 19 19 2 25 26 25 26 26 27 28 29 28 29 29 5 16 16 106.0842 106.0617 121.9044 119.448 118.5888 118.4082 120.83 120.7611 119.9702 122.5173 117.5124 116.9774 122.7267 120.2953 113.3274 108.6892 106.5745 111.3344 110.1019 106.4806 127.5696 109.7738 122.6479 109.3846 129.2643 121.3364 118.3058 118.3489 123.3451 126.3768 116.0543 117.5689 119.3391 125.9216 114.7348 118.4981 115.6837 125.815 107.677 109.1878 109.2507 109.7914 109.6304 111.2293 111.8118 109.6233 110.597 108.149 108.269 108.2899 126.7597 117.9016 115.3284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 11 17 17 12 12 12 10 10 14 14 7 7 7 14 14 14 7 7 10 10 6 6 9 9 6 6 8 8 7 7 15 15 7 7 13 13 7 7 20 20 6 6 6 21 21 21 22 22 22 1 1 9 9 2 2 11 11 6 6 24 24 3 3 8 8 14 14 15 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 11 11 17 17 17 12 12 17 17 17 7 7 7 7 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 9 12 2 25 26 11 13 1 25 26 8 9 8 9 18 21 22 18 21 22 16 24 16 24 13 15 13 15 11 20 11 20 12 23 12 23 3 16 3 16 1 12 1 12 27 28 29 27 28 29 27 28 29 2 13 2 13 8 23 8 23 15 19 15 19 14 19 14 19 4 5 4 -175.1484 5.9147 -9.7721 109.3837 -128.7702 -6.3838 175.018 9.9263 -108.8435 128.6814 177.4445 -2.8541 0.2734 179.9748 -80.2987 44.0429 158.4454 96.8958 -138.7626 -24.36 -0.951 179.0251 -178.216 1.7601 179.5779 -0.2883 -0.1237 -179.9899 -179.346 0.9314 0.3483 -179.3743 -0.1652 179.6858 179.7076 -0.4414 -178.4465 0.8295 1.6842 -179.0399 -179.1105 -0.2987 0.6192 179.431 60.6102 -179.4633 -60.1279 -62.2822 57.6443 176.9798 179.861 -60.2125 59.123 0.284 179.0133 -178.7153 0.014 178.675 -1.168 0.2233 -179.6197 1.5376 -177.8588 -178.4381 2.1654 177.8528 -2.818 -1.3678 177.9614 167.1839 -11.7273 -12.162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 29 29 29 1.00e+00 60 F 0.000000 2.320385 0.000000 6.241216 5.136778 0.000000 8.562972 7.878470 2.906493 0.000000 8.655512 8.560314 4.322600 2.254594 0.000000 4.895656 5.525966 4.123370 4.811550 4.042492 0.000000 3.695612 4.133102 3.657719 5.186979 4.972962 1.393352 0.000000 4.121140 3.719637 2.362818 4.450932 4.845915 2.413664 1.416479 0.000000 2.457688 3.574066 4.830750 6.597520 6.344268 2.448830 1.422563 2.468058 0.000000 5.254508 6.403915 5.595766 6.020779 4.814052 1.475020 2.507887 3.787035 2.902774 0.000000 1.366711 2.266568 4.967342 7.203840 7.311177 3.670096 2.383253 2.769787 1.372754 4.273944 0.000000 2.264297 1.376187 4.125947 6.707628 7.235292 4.168141 2.775402 2.392740 2.433766 5.127866 1.401209 0.000000 3.557036 2.479227 2.759455 5.409089 6.145727 3.715078 2.455415 1.419216 2.853041 4.962594 2.413902 1.367605 0.000000 6.067977 6.331676 3.601945 3.585124 2.691234 1.362081 2.379663 2.737546 3.686774 2.440028 4.762424 4.957369 4.156739 0.000000 5.604035 4.961405 1.246221 2.994546 3.740404 2.879206 2.546561 1.487641 3.847130 4.350953 4.256901 3.735964 2.485522 2.430169 0.000000 6.431368 6.188565 2.409928 2.402770 2.378367 2.438349 2.861814 2.480126 4.284255 3.747912 5.067133 4.872785 3.774506 1.369977 1.457303 0.000000 1.440498 1.433548 6.342054 8.942015 9.368404 5.900565 4.570816 4.576827 3.588235 6.482748 2.243616 2.245130 3.589732 6.925185 5.971284 7.036615 0.000000 5.507311 6.806362 6.322727 6.824715 5.486368 2.510347 3.278379 4.516417 3.415661 1.529517 4.688092 5.620301 5.576029 3.357497 5.128077 4.580006 6.793489 0.000000 7.970727 7.611246 3.101538 1.255890 1.266031 3.780147 4.393875 3.958468 5.813945 4.877993 6.605234 6.335924 5.147413 2.468109 2.671699 1.543364 8.532955 5.653787 0.000000 2.755402 4.397278 5.807656 7.321542 6.776252 2.736134 2.203244 3.461482 1.080806 2.596783 2.132955 3.408001 3.933289 4.090601 4.744634 4.945160 4.106268 2.953846 6.420867 0.000000 4.773370 6.173419 6.083790 6.745600 5.698836 2.098197 2.696628 4.064571 2.642920 1.092645 3.964462 4.991352 5.057945 3.240164 4.862226 4.458492 6.060938 2.179291 5.670962 2.085259 0.000000 6.278693 7.356484 5.977363 5.883563 4.392428 2.070154 3.340614 4.468499 3.911984 1.091482 5.272933 6.049571 5.747915 2.487947 4.746040 3.847499 7.484259 2.162938 4.690332 3.622877 1.749820 0.000000 4.425321 2.838419 2.397838 5.268542 6.378405 4.567257 3.424488 2.155457 3.935447 5.904563 3.414651 2.161190 1.082791 4.764156 2.646083 4.086832 4.167859 6.522634 5.257655 5.015871 6.065176 6.617907 0.000000 6.966327 7.382472 4.497671 3.812940 2.264500 2.080220 3.339158 3.820930 4.527750 2.564470 5.706565 6.006485 5.240132 1.083992 3.407850 2.103920 7.909310 3.393774 2.577062 4.740827 3.466626 2.170686 5.835890 0.000000 2.077397 2.078898 6.863311 9.423966 9.911451 6.449066 5.152410 5.160281 4.168469 6.997659 2.906884 2.910578 4.174662 7.471345 6.520922 7.580956 1.096491 7.465494 9.056560 4.618144 6.451375 7.941703 4.687404 8.443454 0.000000 2.075205 2.073902 7.059287 9.718979 10.130994 6.665766 5.354474 5.363218 4.335034 7.186844 3.038823 3.044207 4.344526 7.702679 6.736799 7.816465 1.092548 7.299359 9.308597 4.762080 6.805661 8.230473 4.840156 8.676630 1.806524 0.000000 4.718354 6.084856 6.272316 7.208754 6.135526 2.804405 3.095883 4.303132 2.914368 2.185635 4.022600 5.006341 5.144097 3.835731 5.143145 4.892044 5.996522 1.093185 6.121365 2.453293 2.559086 3.082401 6.117265 4.126730 6.744551 6.399184 0.000000 6.095245 7.629723 7.383658 7.749788 6.242872 3.441471 4.236542 5.539616 4.182452 2.158820 5.440893 6.501531 6.568159 4.265520 6.173532 5.555102 7.458642 1.094108 6.544145 3.493283 2.497970 2.495102 7.546425 4.127313 8.075862 7.931273 1.771228 0.000000 6.262497 7.310503 6.182230 6.403899 4.930553 2.782703 3.684173 4.703118 4.118644 2.170935 5.340551 6.087303 5.846304 3.217706 5.043965 4.341877 7.459366 1.093815 5.218212 3.861117 3.083837 2.502669 6.688319 3.097371 8.201928 7.931407 1.772333 1.773315 0.000000 0.6788686 0.2488059 0.1856928 1 -932.430506028 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.02D-14 1.11D-09 XBig12= 3.02D+02 8.06D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.02D-14 1.11D-09 XBig12= 7.95D+01 1.04D+00. 87 vectors produced by pass 2 Test12= 2.02D-14 1.11D-09 XBig12= 5.55D-01 6.57D-02. 87 vectors produced by pass 3 Test12= 2.02D-14 1.11D-09 XBig12= 2.00D-03 4.61D-03. 87 vectors produced by pass 4 Test12= 2.02D-14 1.11D-09 XBig12= 4.82D-06 2.00D-04. 77 vectors produced by pass 5 Test12= 2.02D-14 1.11D-09 XBig12= 6.05D-09 5.71D-06. 27 vectors produced by pass 6 Test12= 2.02D-14 1.11D-09 XBig12= 7.05D-12 2.86D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.11D-09 XBig12= 7.34D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 542 with 90 vectors. Isotropic polarizability for W= 0.000000 216.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10580S 2018-04-16T16:52:09.000 -14.39321 -10.30627 -10.26037 -10.25117 -10.24440 -10.24318 -10.23878 -10.23156 -10.22286 -10.20175 -10.19456 -10.19287 -10.18326 -10.16452 -1.12977 -1.03995 -0.99281 -0.98048 -0.97698 -0.89026 -0.86116 -0.79650 -0.77102 -0.75898 -0.73506 -0.69076 -0.64673 -0.64110 -0.63146 -0.58802 -0.56741 -0.53384 -0.52267 -0.51751 -0.48991 -0.47989 -0.46397 -0.45912 -0.45250 -0.43714 -0.42951 -0.42051 -0.41171 -0.40136 -0.38708 -0.38614 -0.38210 -0.37980 -0.37274 -0.37015 -0.35874 -0.35619 -0.35163 -0.34605 -0.34122 -0.29817 -0.25186 -0.23017 -0.22207 -0.20781 -0.19998 -0.19483 -0.18588 -0.03184 -0.00710 0.02001 0.07906 0.09158 0.10139 0.11347 0.11960 0.12882 0.13939 0.14717 0.15479 0.15939 0.16541 0.17072 0.17922 0.18814 0.20228 0.20668 0.21203 0.23210 0.24337 0.26108 0.28396 0.30038 0.30774 0.31568 0.34202 0.36464 0.37316 0.39159 0.40435 0.43180 0.43990 0.47909 0.48097 0.48908 0.49604 0.49965 0.50600 0.51296 0.52422 0.53586 0.55169 0.55593 0.56250 0.57528 0.57881 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2.14046 2.14338 2.16507 2.18464 2.21478 2.23421 2.23714 2.26900 2.27930 2.28724 2.29426 2.31908 2.33456 2.34296 2.36379 2.36876 2.38935 2.41329 2.42331 2.46329 2.47013 2.49164 2.50761 2.51830 2.52475 2.53878 2.56863 2.58013 2.58526 2.58862 2.60757 2.62493 2.64228 2.67612 2.67940 2.69347 2.69657 2.71372 2.72906 2.75022 2.76555 2.76934 2.78033 2.78430 2.79188 2.79545 2.82301 2.82947 2.84447 2.87925 2.88991 2.91450 2.92630 2.94310 2.97104 3.00792 3.04316 3.05719 3.08322 3.10377 3.12829 3.19785 3.21245 3.23179 3.25016 3.30418 3.30770 3.36404 3.39579 3.40391 3.45697 3.46231 3.53995 3.63508 3.72339 3.90921 3.96982 4.01070 4.13687 4.14273 4.17255 4.23847 4.34334 4.35954 4.39225 4.42956 4.43882 4.49511 4.55314 4.60598 4.65356 4.68267 4.82612 4.98626 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H -0.549797 -0.557197 -0.605200 -0.651433 -0.671673 -0.544365 0.296927 -0.013370 -0.166943 -0.076382 0.316962 0.324409 -0.177790 0.095314 0.341398 -0.094849 0.282327 -0.320325 0.470278 0.127419 0.136571 0.138475 0.110085 0.129964 0.139025 0.145287 0.123819 0.125666 0.125398 -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 O O O O O N C C C C C C C C C C C C C -0.549797 -0.557197 -0.605200 -0.651433 -0.671673 -0.544365 0.296927 -0.013370 -0.039524 0.198664 0.316962 0.324409 -0.067704 0.225278 0.341398 -0.094849 0.566640 0.054557 0.470278 -1.00000 308.759 -1.789 245.253 4.029 14.338 95.102 343.031 -10.012 331.846 3.475 24.570 116.833 -6.8955 -0.0006 -0.0004 0.0003 8.1031 12.3172 39.3918 56.7278 68.3760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7152 56.5175 67.7970 79.5884 84.4337 114.6762 155.8391 173.0126 208.4803 232.2964 261.7776 284.8842 286.2702 351.3635 362.2166 378.4723 398.4391 422.0286 429.2591 494.7793 511.2817 545.5637 606.0763 650.2657 657.7891 687.2545 723.7031 744.8072 753.5445 766.4311 785.1221 807.5854 812.6350 830.3024 847.7743 883.1053 914.3505 960.2127 960.9592 965.6586 1047.0818 1056.8563 1072.5451 1107.0876 1140.2198 1142.4655 1162.7084 1196.3709 1208.6070 1235.5433 1276.6974 1279.0402 1305.5144 1363.2468 1375.9002 1397.5453 1405.1371 1421.4890 1427.4113 1444.5807 1494.8632 1500.2826 1513.2892 1516.3322 1528.1447 1555.1960 1608.9236 1647.4807 1664.5097 1682.4536 1706.4142 3044.1172 3055.9352 3086.9825 3122.3797 3124.0488 3131.7778 3143.7728 3223.0423 3238.4074 3254.5675 9.1757 2.5758 6.2855 4.6907 3.3417 7.2315 8.6867 7.5440 1.1557 6.4185 3.5619 11.1705 5.4995 4.6612 5.0006 6.9726 5.6049 3.3609 10.7426 4.9458 4.9587 4.5555 4.7839 7.1880 8.5452 6.9792 7.4466 7.5504 7.3109 4.4885 6.4350 3.6155 1.7029 1.3692 5.0783 5.0195 1.3634 2.9851 1.5732 3.7684 4.1763 4.4267 3.6576 1.8819 1.5204 1.6481 4.0437 1.8964 1.0660 1.5170 4.8478 1.9369 2.7373 7.3015 1.8979 1.4727 3.2208 1.4115 4.1795 1.4389 1.0731 1.1503 2.1755 4.0137 1.2886 1.2019 6.5679 11.8437 9.5285 8.0634 11.5095 1.0607 1.0353 1.0625 1.1104 1.1031 1.1027 1.1052 1.0902 1.0911 1.0914 0.0081 0.0048 0.0170 0.0175 0.0140 0.0560 0.1243 0.1330 0.0296 0.2041 0.1438 0.5341 0.2655 0.3390 0.3866 0.5885 0.5243 0.3527 1.1663 0.7134 0.7637 0.7989 1.0353 1.7908 2.1784 1.9422 2.2979 2.4678 2.4459 1.5535 2.3371 1.3893 0.6626 0.5561 2.1505 2.3064 0.6716 1.6216 0.8559 2.0704 2.6978 2.9131 2.4790 1.3590 1.1646 1.2674 3.2208 1.5992 0.9175 1.3645 4.6556 1.8670 2.7487 7.9949 2.1169 1.6947 3.7467 1.6804 5.0173 1.7692 1.4129 1.5254 2.9353 5.4373 1.7730 1.7127 10.0172 18.9399 15.5541 13.4479 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