Gaussian 16 GINC-DIZZY GMALLOCI ofloxacin opt6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (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 341.2087031999997 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6951,-2.9042,.0812;-1.0003,1.7712,-.1345;3.331,-2.4092,-.044;5.6229,-1.2858,.5635;5.9711,.6585,-.5893;-2.7212,-.346,.0011;1.8461,1.3819,-.0839;-5.57,-.1483,-.0651;-3.5162,-.8102,1.1421;-3.4259,-.2962,-1.2861;1.259,2.7213,.0097;-1.3383,-.5598,-.0143;.9383,.3039,-.0723;-.4489,.5143,-.0823;-4.8482,-.059,1.2101;-4.7601,.4392,-1.1395;-.0973,2.7283,-.697;1.4126,-1.0212,-.0426;-.85,-1.8647,.0263;3.2036,1.1325,-.0844;.5242,-2.1007,.0052;1.146,3.144,1.4768;2.8785,-1.2713,-.0543;-6.8639,.5268,.0294;3.7706,-.0805,-.0765;5.2313,-.1651,-.0794;-3.7441,-1.8565,.9385;-2.9456,-.5396,2.0305;-2.7973,.3019,-1.9459;-3.6531,-1.3315,-1.5406;1.9305,3.4138,-.4979;-4.6156,.9975,1.3436;-5.4725,-.5759,1.9389;-5.3227,.2719,-2.058;-4.5339,1.4553,-.8163;.0665,2.3935,-1.7213;-.5592,3.6972,-.5075;3.8949,1.9752,-.0917;.9017,-3.123,.026;1.0974,2.2566,2.1079;2.0174,3.7382,1.7519;.2427,3.7382,1.6152;-7.1265,.6638,1.0784;-6.8031,1.4989,-.4599;-7.6265,-.0792,-.4599; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ofloxacin 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 15 27 28 16 29 30 17 22 31 14 19 14 18 32 33 34 35 36 37 21 23 21 25 38 39 40 41 42 25 43 44 45 26 1.3408 1.3735 1.431 1.2246 1.3501 1.2189 1.4661 1.4683 1.3994 1.4654 1.4094 1.3802 1.468 1.4681 1.4625 1.5307 1.09 1.09 1.5305 1.09 1.09 1.5294 1.531 1.09 1.3962 1.3939 1.4031 1.4077 1.09 1.09 1.09 1.09 1.09 1.09 1.3989 1.4871 1.3945 1.339 1.09 1.09 1.09 1.09 1.09 1.4881 1.09 1.09 1.09 1.4632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 9 9 10 11 11 13 15 15 16 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 32 8 8 8 10 10 34 2 2 2 11 11 36 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 40 40 41 3 3 18 8 8 8 43 43 44 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 24 15 27 28 27 28 28 16 29 30 29 30 30 17 22 31 22 31 31 14 19 19 14 18 18 12 13 13 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 21 23 23 12 21 21 25 38 38 19 39 39 40 41 42 41 42 42 18 25 25 43 44 45 44 45 45 23 26 26 5 25 25 111.9408 115.6424 119.7393 118.0218 116.1373 124.0021 119.69 109.8835 110.5359 110.5256 110.5516 105.7767 105.777 107.3055 107.305 119.9996 110.5307 105.812 105.8119 107.2799 107.2801 120.0 109.2666 110.0682 107.7037 112.0915 109.1643 108.4397 120.8308 119.2679 119.8985 121.4708 120.2076 118.3207 116.7506 122.3027 120.9368 111.0637 105.6818 105.6816 107.1811 107.1812 119.9999 111.0215 105.6957 105.6958 107.1855 107.1856 119.9996 112.0185 104.9982 104.9982 107.4333 107.433 120.0001 120.873 119.3571 119.769 120.4101 119.376 120.2136 125.4625 118.9533 115.5842 119.72 120.2955 119.9844 109.4712 109.471 109.4711 109.4714 109.471 109.4718 121.3612 121.4783 117.1604 109.4713 109.4712 109.4712 109.4712 109.4711 109.4713 118.1096 118.3664 123.5221 125.738 109.6717 124.5902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 15 15 15 24 24 24 15 15 15 16 16 16 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 22 22 22 31 31 31 7 7 7 17 17 17 31 31 31 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 38 38 3 3 18 18 20 20 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 12 13 11 36 37 15 27 28 15 27 28 16 29 30 16 29 30 14 19 14 19 17 22 31 17 22 31 14 18 14 18 25 38 25 38 9 32 33 9 32 33 10 34 35 10 34 35 43 44 45 43 44 45 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 42 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 39 19 39 3 25 3 25 18 39 18 39 23 26 23 26 20 26 20 26 4 5 4 5 -157.9028 23.2322 -52.9718 63.3178 -169.261 -49.5872 66.2646 -165.4388 159.4362 -84.712 43.5847 49.6251 165.456 -66.206 -158.8782 -43.0473 85.2907 -119.9907 60.6169 89.7099 -89.6825 -33.1816 90.3122 -151.6465 151.5942 -84.912 33.1293 5.0796 -174.5636 -179.4775 0.8793 175.1654 -4.8348 0.1012 -179.899 -60.0285 55.8782 -175.9353 177.7201 -66.3732 61.8133 60.0534 175.9522 -55.8455 -177.6891 -61.7903 66.412 -17.4856 102.5144 -137.4856 -139.3598 -19.3598 100.6403 53.7786 -61.1987 168.7556 -61.1159 -176.0932 53.8612 168.6732 53.6959 -76.3498 -53.8098 -168.7842 61.1647 -168.7211 76.3045 -53.7465 61.1014 -53.873 176.076 58.5126 -56.2954 173.3204 -63.7752 -178.5832 51.0326 176.0622 61.2542 -69.1301 -24.8381 95.1619 -144.8376 96.9922 -143.0077 -23.0073 -142.4241 -22.4241 97.5763 -0.1008 178.7807 179.2878 -1.8307 -0.0827 179.6827 -179.4808 0.2846 1.5158 -177.3025 -178.8345 2.3472 178.283 -1.3556 -1.3713 178.9901 -0.1186 179.8814 179.5185 -0.4814 -179.1984 0.9113 1.1589 -178.7314 -179.555 0.445 0.6772 -179.3228 -0.5223 179.9547 179.478 -0.0451 -179.8849 -0.3884 0.0053 179.5018 150.0192 -30.0056 -29.4761 150.499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 45 1.00e+00 60 F Berny optimization. local minimum Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00282 0.00410 0.00566 0.00696 0.00770 0.00975 0.01048 0.01259 0.01302 0.01430 0.01458 0.01613 0.01779 0.01836 0.02024 0.02043 0.02119 0.02141 0.02238 0.02317 0.02404 0.02536 0.02887 0.02891 0.04110 0.04225 0.04548 0.04617 0.04845 0.04895 0.05399 0.05452 0.05544 0.05671 0.05696 0.05807 0.06054 0.06191 0.06588 0.07129 0.07542 0.07798 0.08828 0.08894 0.08985 0.09086 0.09104 0.09743 0.10653 0.11456 0.12609 0.12853 0.13853 0.14522 0.15170 0.15781 0.15952 0.15982 0.15989 0.15998 0.16068 0.16242 0.16655 0.17246 0.17537 0.20505 0.20993 0.21249 0.23208 0.23265 0.23629 0.24703 0.24866 0.24900 0.25134 0.25415 0.25891 0.26939 0.27994 0.28275 0.29235 0.30227 0.30472 0.31918 0.32934 0.33486 0.34320 0.34625 0.34702 0.34751 0.34772 0.34799 0.34807 0.34808 0.34810 0.34812 0.34813 0.34813 0.34813 0.34815 0.34817 0.34819 0.34826 0.34842 0.34900 0.35197 0.35335 0.35608 0.35972 0.36521 0.38472 0.39053 0.41090 0.41616 0.42269 0.43319 0.44743 0.45822 0.46437 0.47594 0.48296 0.52629 0.54987 0.57102 0.58429 0.61553 0.89397 0.93779 -1.47827770e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.56987 2.59031 2.71431 2.35088 2.37311 2.39234 2.76754 2.77554 2.65709 2.78968 2.62803 2.56658 2.76622 2.76598 2.75433 2.88798 2.07852 2.06470 2.88534 2.06058 2.08501 2.88424 2.89586 2.06807 2.65901 2.67356 2.66910 2.66155 2.09315 2.07105 2.07097 2.09312 2.07179 2.06061 2.65086 2.81562 2.59965 2.59438 2.04979 2.04687 2.06589 2.06545 2.06762 2.76063 2.06870 2.09078 2.06877 2.92026 1.98776 1.95601 2.09742 2.05358 2.08031 2.11113 2.08691 1.92374 1.94802 1.94732 1.90344 1.95672 1.90473 1.90096 1.91258 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2.81562 2.59965 2.59438 2.04979 2.04687 2.06589 2.06545 2.06762 2.76063 2.06870 2.09078 2.06877 2.92026 1.98776 1.95601 2.09742 2.05358 2.08031 2.11113 2.08691 1.92374 1.94802 1.94732 1.90344 1.95672 1.90473 1.90096 1.91258 1.88508 1.91879 1.90564 1.92967 1.91030 1.90871 1.89041 1.87104 1.94937 1.86784 1.96963 1.88569 1.91621 2.08703 2.17442 2.02148 2.09754 2.07929 2.10605 2.05756 2.10660 2.11883 1.92996 1.94794 1.89735 1.90640 1.90330 1.87768 1.93381 1.89884 1.94660 1.90659 1.89926 1.87758 1.93398 1.90948 1.85016 1.92760 1.93415 1.90676 2.06517 2.12874 2.08928 2.06346 2.05982 2.15969 2.19728 2.02848 2.05742 2.09506 2.08050 2.10743 1.93709 1.93035 1.91765 1.89533 1.89229 1.89003 2.07517 2.20472 2.00328 1.91578 1.97416 1.91581 1.88370 1.88870 1.88346 2.07054 2.01517 2.19738 2.21196 2.06174 2.00943 -2.73002 0.43274 -0.96064 1.16879 -3.06032 -1.00160 1.10508 -3.09046 2.75771 -1.41880 0.66884 0.98626 3.08217 -1.12290 -2.75614 -0.66023 1.41788 -2.60317 0.51319 1.18943 -1.97740 -0.59130 1.57468 -2.61084 2.65628 -1.46093 0.63674 0.09853 -3.01717 3.13563 0.01993 3.03563 -0.11140 0.00042 3.13657 -1.03228 1.09369 -3.12123 3.07673 -1.08048 0.98779 1.00980 3.10607 -1.10883 -3.09881 -1.00254 1.06575 -1.02423 1.08059 -3.09806 3.09804 -1.08033 1.02421 1.01680 -1.13345 3.10215 -1.12370 3.00923 0.96165 3.10079 0.95054 -1.09704 -0.97683 -3.06847 1.16944 -3.06991 1.12164 -0.92363 1.14490 -0.94674 -2.99201 1.01339 -1.10541 3.06229 -1.14016 3.02422 0.90874 3.02104 0.90224 -1.21324 -1.11483 0.99004 3.07566 0.99467 3.09954 -1.09803 3.09930 -1.07901 1.00660 -0.01596 3.10431 -3.13447 -0.01420 0.06083 -3.10385 -3.10515 0.01336 0.01508 -3.10459 3.13038 0.01071 3.11054 -0.02966 -0.00503 3.13795 0.00385 3.12429 -3.13910 -0.01866 -3.11934 0.01872 0.02366 -3.12147 3.11008 -0.01002 -0.00847 -3.12858 -0.01096 -3.13843 3.13616 0.00869 3.13895 -0.01838 0.00120 3.12705 3.03485 -0.09647 -0.09144 3.06043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000050 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.138062e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 15 27 28 16 29 30 17 22 31 14 19 14 18 32 33 34 35 36 37 21 23 21 25 38 39 40 41 42 25 43 44 45 26 1.3599 1.3707 1.4364 1.244 1.2558 1.266 1.4645 1.4688 1.4061 1.4762 1.3907 1.3582 1.4638 1.4637 1.4575 1.5283 1.0999 1.0926 1.5269 1.0904 1.1033 1.5263 1.5324 1.0944 1.4071 1.4148 1.4124 1.4084 1.1076 1.096 1.0959 1.1076 1.0963 1.0904 1.4028 1.49 1.3757 1.3729 1.0847 1.0832 1.0932 1.093 1.0941 1.4609 1.0947 1.1064 1.0947 1.5453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 9 9 10 11 11 13 15 15 16 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 32 8 8 8 10 10 34 2 2 2 11 11 36 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 40 40 41 3 3 18 8 8 8 43 43 44 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 24 15 27 28 27 28 28 16 29 30 29 30 30 17 22 31 22 31 31 14 19 19 14 18 18 12 13 13 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 21 23 23 12 21 21 25 38 38 19 39 39 40 41 42 41 42 42 18 25 25 43 44 45 44 45 45 23 26 26 5 25 25 113.8902 112.0711 120.1733 117.6616 119.1932 120.9588 119.5709 110.2221 111.6136 111.573 109.0589 112.1119 109.1332 108.9171 109.5829 108.007 109.9384 109.1854 110.5622 109.4523 109.3612 108.3125 107.2028 111.6904 107.0192 112.8516 108.042 109.791 119.5781 124.5854 115.822 120.1804 119.1347 120.668 117.8895 120.6992 121.3999 110.5786 111.609 108.7101 109.2284 109.0512 107.5831 110.7994 108.7955 111.5319 109.2394 108.8196 107.5775 110.809 109.4051 106.0063 110.4434 110.8186 109.2492 118.3256 121.9677 119.7067 118.2276 118.0188 123.741 125.8947 116.2232 117.8814 120.0381 119.2036 120.747 110.9872 110.6009 109.8733 108.5942 108.4201 108.2905 118.8985 126.3215 114.7796 109.766 113.111 109.7681 107.9281 108.2144 107.9145 118.633 115.4609 125.9005 126.7362 118.1287 115.132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 15 15 15 24 24 24 15 15 15 16 16 16 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 22 22 22 31 31 31 7 7 7 17 17 17 31 31 31 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 38 38 3 3 18 18 20 20 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 12 13 11 36 37 15 27 28 15 27 28 16 29 30 16 29 30 14 19 14 19 17 22 31 17 22 31 14 18 14 18 25 38 25 38 9 32 33 9 32 33 10 34 35 10 34 35 43 44 45 43 44 45 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 42 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 39 19 39 3 25 3 25 18 39 18 39 23 26 23 26 20 26 20 26 4 5 4 -156.4177 24.7952 -55.0414 66.9663 -175.3442 -57.3875 63.3163 -177.0704 158.0044 -81.2918 38.3214 56.5089 176.5955 -64.3372 -157.9146 -37.828 81.2393 -149.1507 29.4031 68.149 -113.2972 -33.8782 90.223 -149.5895 152.194 -83.7048 36.4827 5.6448 -172.8715 179.6582 1.1419 173.9292 -6.3828 0.0241 179.7121 -59.1454 62.6638 -178.8329 176.284 -61.9068 56.5964 57.8575 177.9648 -63.5311 -177.5485 -57.4412 61.0628 -58.6833 61.9136 -177.5054 177.5052 -61.8978 58.6832 58.2582 -64.942 177.7403 -64.3835 172.4163 55.0986 177.6624 54.4622 -62.8556 -55.9684 -175.8105 67.0042 -175.893 64.2649 -52.9204 65.5978 -54.2443 -171.4296 58.0629 -63.3355 175.4562 -65.3265 173.2752 52.0669 173.0928 51.6945 -69.5138 -63.8744 56.7259 176.223 56.991 177.5913 -62.9117 177.5774 -61.8223 57.6748 -0.9142 177.864 -179.5915 -0.8134 3.4854 -177.8372 -177.9118 0.7656 0.864 -177.8801 179.3573 0.6132 178.2211 -1.6995 -0.2878 179.7916 0.2203 179.0084 -179.8573 -1.0692 -178.725 1.0726 1.3555 -178.8469 178.1946 -0.5745 -0.4854 -179.2544 -0.6277 -179.8185 179.6889 0.4982 179.8489 -1.0531 0.0688 179.1668 173.8841 -5.527 -5.239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 341.2087031999997 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1.05757 1.07867 1.08316 1.10798 1.11617 1.12277 1.13673 1.14930 1.16083 1.18220 1.19922 1.20530 1.21856 1.23248 1.24241 1.24791 1.25192 1.26133 1.26860 1.28227 1.29280 1.30978 1.32166 1.32718 1.34984 1.35334 1.36082 1.36836 1.39429 1.40772 1.40776 1.41397 1.42555 1.42908 1.43840 1.44474 1.44936 1.46786 1.47968 1.48880 1.50950 1.51922 1.54342 1.56134 1.56695 1.58563 1.61078 1.61577 1.63045 1.64706 1.65706 1.66543 1.69015 1.69500 1.71012 1.71993 1.72687 1.73265 1.73954 1.74807 1.75041 1.76411 1.76965 1.78666 1.79853 1.80621 1.80937 1.81999 1.82676 1.84359 1.85247 1.85916 1.86408 1.86963 1.87630 1.87949 1.88686 1.89339 1.90004 1.90228 1.90739 1.91582 1.92043 1.93247 1.93505 1.94381 1.94783 1.95641 1.96086 1.96582 1.96938 1.97041 1.98402 1.99661 1.99897 2.00895 2.02788 2.03246 2.04016 2.04615 2.04860 2.05366 2.05504 2.06315 2.07055 2.08141 2.08237 2.09795 2.10179 2.10596 2.11039 2.11365 2.11986 2.12882 2.13621 2.14593 2.16520 2.17248 2.18484 2.19535 2.20262 2.20681 2.23048 2.24096 2.25618 2.26242 2.26682 2.27794 2.29447 2.30301 2.31624 2.32334 2.33894 2.34392 2.35489 2.36696 2.37650 2.39671 2.40450 2.41075 2.41943 2.42726 2.44405 2.45828 2.47012 2.48379 2.48887 2.49992 2.51412 2.51821 2.53473 2.54710 2.55345 2.57375 2.57646 2.58645 2.59203 2.60444 2.60672 2.61957 2.62680 2.64105 2.66009 2.67612 2.68105 2.68794 2.69648 2.70036 2.70641 2.70962 2.71680 2.72893 2.73851 2.74014 2.74942 2.76637 2.76904 2.77620 2.77889 2.79055 2.81632 2.82591 2.83772 2.84379 2.85391 2.86307 2.86914 2.87899 2.89046 2.92055 2.92312 2.93251 2.94265 2.95512 2.96916 2.97928 3.00150 3.01489 3.01845 3.04123 3.04417 3.07143 3.08685 3.12760 3.14761 3.16555 3.19637 3.20804 3.22546 3.25142 3.25832 3.27405 3.28838 3.31271 3.31742 3.33706 3.36490 3.38539 3.40786 3.44898 3.45805 3.46399 3.48136 3.49298 3.50749 3.52269 3.53996 3.61376 3.67116 3.91140 4.00339 4.03185 4.09401 4.12721 4.15025 4.16866 4.22736 4.26430 4.36142 4.39556 4.42553 4.43933 4.46445 4.48578 4.51690 4.52328 4.55552 4.61077 4.66966 4.68921 4.70211 4.73839 4.86177 4.99687 5.71212 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 35 36 37 38 39 40 41 42 43 44 45 F O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.308780 -0.550755 -0.595917 -0.651387 -0.671048 -0.530166 -0.559722 -0.441303 -0.028483 -0.041150 0.017968 0.171893 0.300838 0.313815 -0.034388 -0.027797 0.023202 0.015616 0.329607 0.099178 -0.224196 -0.308241 0.340317 -0.159620 -0.101962 0.477728 0.097017 0.113579 0.123132 0.094426 0.143898 0.077615 0.105099 0.105457 0.079108 0.136211 0.140789 0.133362 0.106833 0.127391 0.126416 0.127371 0.111047 0.085125 0.110877 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -30.1167 10.4386 -1.9619 31.9347 -321.4576 -158.0833 -146.2630 20.1736 -5.7422 -1.4415 -112.8563 50.5180 62.3383 20.1736 -5.7422 -1.4415 -1034.5071 62.3711 -28.1116 -41.2095 92.2971 -14.8787 8.0694 -4.9946 -21.9902 27.8399 -17411.9758 -2414.6146 -510.4331 181.2049 -213.7150 135.8166 105.2786 -15.3661 101.0576 -2748.7747 -1976.2062 -485.1328 64.5128 -30.3422 2.9340 0 -1262.5089542 3.235E-9 2.836E-6 -83.9058926,37.5588924,46.3470002,14.9985919,-4.269161,-1.0717234 C01 [X(C18H19F1N3O4)] -12.1152157 4.1881472 -0.6643659 -0.000003591 0.000001035 0.000001719 0.000001501 -0.000000698 -0.000001416 -0.000002835 -0.000003738 0.000005142 -0.000001733 -0.000006026 0.000006271 0.000000784 -0.000006255 0.000004856 -0.000000975 0.000001128 -0.000001401 0.000000353 -0.000002509 0.000001569 -0.000000259 0.000003963 -0.000003204 -0.000001822 0.000003377 -0.000001142 0.000000594 0.000001395 -0.000000971 0.000002444 -0.000002584 0.000000330 -0.000001165 0.000000702 0.000000942 0.000000380 -0.000001651 0.000001674 -0.000000005 -0.000000027 0.000000455 -0.000001681 0.000004355 -0.000002660 0.000001004 0.000002704 -0.000003153 0.000002656 -0.000001464 -0.000000246 -0.000001166 -0.000002323 0.000002799 -0.000002182 -0.000000309 0.000001561 0.000001939 -0.000004640 0.000002788 -0.000002637 -0.000001452 0.000002936 0.000001718 -0.000001387 -0.000000253 -0.000002591 -0.000003633 0.000004432 0.000000384 0.000005426 -0.000004730 -0.000000537 -0.000003763 0.000003742 -0.000000327 -0.000006272 0.000005433 -0.000002662 0.000002743 -0.000000620 -0.000003046 0.000003044 -0.000000470 0.000001662 0.000000392 -0.000001551 0.000000299 0.000001088 -0.000001335 0.000003313 -0.000003172 0.000000550 -0.000001283 0.000004550 -0.000002815 -0.000002669 0.000005320 -0.000002631 0.000002002 0.000002611 -0.000003605 0.000001541 0.000002953 -0.000003487 0.000003274 -0.000002243 -0.000000389 0.000003671 -0.000001015 -0.000001678 0.000001337 -0.000004397 0.000002810 -0.000003545 -0.000001526 0.000003766 0.000000777 -0.000000172 -0.000000322 0.000001432 -0.000001883 0.000000593 0.000002806 -0.000000971 -0.000001134 -0.000000844 0.000006315 -0.000004828 0.000000517 0.000005747 -0.000005113 0.000001167 0.000005265 -0.000005214 341.2087031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6143,-2.9793,.4134;-.9782,1.6868,-.2723;3.3384,-2.4829,.3527;5.9223,-1.1517,.3201;5.822,1.0396,-.199;-2.7481,-.377,.0868;1.8052,1.3002,-.1817;-5.5774,-.0441,-.107;-3.6513,-1.2092,.8846;-3.3624,.0489,-1.1775;1.2544,2.6689,-.2351;-1.3656,-.6335,.0869;.9349,.2235,-.0498;-.4617,.4306,-.0879;-4.9399,-.4324,1.1521;-4.6694,.7874,-.8986;-.0898,2.5868,-.9533;1.4648,-1.0656,.1531;-.7855,-1.909,.2825;3.1459,1.0879,-.1362;.5711,-2.1336,.3218;1.146,3.2906,1.1613;2.9327,-1.3176,.1939;-6.8534,.6227,.1205;3.7632,-.1267,.0327;5.308,-.0897,.0522;-3.9022,-2.1521,.3769;-3.1679,-1.4546,1.8332;-2.6757,.7124,-1.704;-3.5654,-.8228,-1.8228;1.9336,3.2635,-.8538;-4.7102,.4493,1.782;-5.6316,-1.0698,1.7145;-5.155,1.0339,-1.8496;-4.4384,1.7406,-.384;.0485,2.2493,-1.9872;-.5879,3.5568,-.9554;3.7741,1.9649,-.2496;.9631,-3.1334,.4626;.4385,2.7358,1.7831;2.1196,3.2925,1.6581;.799,4.3252,1.0819;-7.5241,-.041,.6756;-6.7554,1.5643,.6931;-7.3237,.8596,-.8392; Gaussian 16 GINC-DIZZY GMALLOCI ofloxacin opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.2087031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6143,-2.9793,.4134;-.9782,1.6868,-.2723;3.3384,-2.4829,.3527;5.9223,-1.1517,.3201;5.822,1.0396,-.199;-2.7481,-.377,.0867;1.8052,1.3002,-.1817;-5.5774,-.0441,-.107;-3.6513,-1.2092,.8846;-3.3624,.0489,-1.1775;1.2544,2.6689,-.2351;-1.3656,-.6335,.0869;.9349,.2235,-.0498;-.4617,.4306,-.0879;-4.9399,-.4324,1.1521;-4.6694,.7874,-.8986;-.0898,2.5868,-.9533;1.4648,-1.0656,.1531;-.7855,-1.909,.2825;3.1459,1.0879,-.1362;.5711,-2.1336,.3218;1.146,3.2906,1.1613;2.9327,-1.3176,.1939;-6.8534,.6227,.1205;3.7632,-.1267,.0327;5.308,-.0897,.0522;-3.9022,-2.1521,.3769;-3.1679,-1.4546,1.8332;-2.6757,.7124,-1.704;-3.5654,-.8228,-1.8228;1.9336,3.2635,-.8538;-4.7102,.4493,1.782;-5.6316,-1.0698,1.7145;-5.155,1.0339,-1.8496;-4.4384,1.7406,-.384;.0485,2.2493,-1.9872;-.5879,3.5568,-.9554;3.7741,1.9649,-.2496;.9631,-3.1334,.4626;.4385,2.7358,1.7831;2.1196,3.2925,1.6581;.799,4.3252,1.0819;-7.5241,-.041,.6756;-6.7554,1.5643,.6931;-7.3237,.8596,-.8392; ofloxacin 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 15 27 28 16 29 30 17 22 31 14 19 14 18 32 33 34 35 36 37 21 23 21 25 38 39 40 41 42 25 43 44 45 26 1.3599 1.3707 1.4364 1.244 1.2558 1.266 1.4645 1.4688 1.4061 1.4762 1.3907 1.3582 1.4638 1.4637 1.4575 1.5283 1.0999 1.0926 1.5269 1.0904 1.1033 1.5263 1.5324 1.0944 1.4071 1.4148 1.4124 1.4084 1.1076 1.096 1.0959 1.1076 1.0963 1.0904 1.4028 1.49 1.3757 1.3729 1.0847 1.0832 1.0932 1.093 1.0941 1.4609 1.0947 1.1064 1.0947 1.5453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 9 9 10 11 11 13 15 15 16 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 32 8 8 8 10 10 34 2 2 2 11 11 36 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 40 40 41 3 3 18 8 8 8 43 43 44 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 24 15 27 28 27 28 28 16 29 30 29 30 30 17 22 31 22 31 31 14 19 19 14 18 18 12 13 13 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 21 23 23 12 21 21 25 38 38 19 39 39 40 41 42 41 42 42 18 25 25 43 44 45 44 45 45 23 26 26 5 25 25 113.8902 112.0711 120.1733 117.6616 119.1932 120.9588 119.5709 110.2221 111.6136 111.573 109.0589 112.1119 109.1332 108.9171 109.5829 108.007 109.9384 109.1854 110.5622 109.4523 109.3612 108.3125 107.2028 111.6904 107.0192 112.8516 108.042 109.791 119.5781 124.5854 115.822 120.1804 119.1347 120.668 117.8895 120.6992 121.3999 110.5786 111.609 108.7101 109.2284 109.0512 107.5831 110.7994 108.7955 111.5319 109.2394 108.8196 107.5775 110.809 109.4051 106.0063 110.4434 110.8186 109.2492 118.3256 121.9677 119.7067 118.2276 118.0188 123.741 125.8947 116.2232 117.8814 120.0381 119.2036 120.747 110.9872 110.6009 109.8733 108.5942 108.4201 108.2905 118.8985 126.3215 114.7796 109.766 113.111 109.7681 107.9281 108.2144 107.9145 118.633 115.4609 125.9005 126.7362 118.1287 115.132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 15 15 15 24 24 24 15 15 15 16 16 16 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 22 22 22 31 31 31 7 7 7 17 17 17 31 31 31 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 38 38 3 3 18 18 20 20 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 12 13 11 36 37 15 27 28 15 27 28 16 29 30 16 29 30 14 19 14 19 17 22 31 17 22 31 14 18 14 18 25 38 25 38 9 32 33 9 32 33 10 34 35 10 34 35 43 44 45 43 44 45 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 42 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 39 19 39 3 25 3 25 18 39 18 39 23 26 23 26 20 26 20 26 4 5 4 5 -156.4177 24.7952 -55.0414 66.9663 -175.3442 -57.3875 63.3163 -177.0704 158.0044 -81.2918 38.3214 56.5089 176.5955 -64.3372 -157.9146 -37.828 81.2393 -149.1507 29.4031 68.149 -113.2972 -33.8782 90.223 -149.5895 152.194 -83.7048 36.4827 5.6448 -172.8715 179.6582 1.1419 173.9292 -6.3828 0.0241 179.7121 -59.1454 62.6638 -178.8329 176.284 -61.9068 56.5964 57.8575 177.9648 -63.5311 -177.5485 -57.4412 61.0628 -58.6833 61.9136 -177.5054 177.5052 -61.8978 58.6832 58.2582 -64.942 177.7403 -64.3835 172.4163 55.0986 177.6624 54.4622 -62.8556 -55.9684 -175.8105 67.0042 -175.893 64.2649 -52.9204 65.5978 -54.2443 -171.4296 58.0629 -63.3355 175.4562 -65.3265 173.2752 52.0669 173.0928 51.6945 -69.5138 -63.8744 56.7259 176.223 56.991 177.5913 -62.9117 177.5774 -61.8223 57.6748 -0.9142 177.864 -179.5915 -0.8134 3.4854 -177.8372 -177.9118 0.7656 0.864 -177.8801 179.3573 0.6132 178.2211 -1.6995 -0.2878 179.7916 0.2203 179.0084 -179.8573 -1.0692 -178.725 1.0726 1.3555 -178.8469 178.1946 -0.5745 -0.4854 -179.2544 -0.6277 -179.8185 179.6889 0.4982 179.8489 -1.0531 0.0688 179.1668 173.8841 -5.527 -5.239 175.3499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00244 0.00404 0.00476 0.00574 0.00603 0.00760 0.00816 0.00880 0.00901 0.00943 0.01149 0.01414 0.01519 0.01615 0.01705 0.01768 0.01929 0.02033 0.02125 0.02354 0.02419 0.02592 0.02842 0.03130 0.03886 0.04086 0.04343 0.04425 0.04486 0.04494 0.04545 0.04550 0.04722 0.04796 0.04824 0.05343 0.05805 0.06269 0.06275 0.06428 0.06926 0.06979 0.07553 0.08082 0.08437 0.09028 0.09098 0.09144 0.09381 0.09999 0.10094 0.11494 0.11809 0.11962 0.12011 0.12515 0.13086 0.13492 0.14856 0.15306 0.15426 0.16822 0.17062 0.17188 0.18084 0.18249 0.18510 0.18696 0.19013 0.19426 0.19913 0.20440 0.20859 0.21145 0.21539 0.22181 0.22308 0.23325 0.25127 0.25413 0.25906 0.26275 0.27295 0.27581 0.28230 0.28595 0.29024 0.29811 0.30023 0.30475 0.30564 0.31732 0.31808 0.32317 0.32925 0.33177 0.33403 0.33571 0.33607 0.33727 0.34001 0.34146 0.34252 0.34260 0.34310 0.34852 0.34928 0.35126 0.35287 0.35572 0.36224 0.36449 0.37289 0.37655 0.38596 0.39840 0.40529 0.41957 0.42615 0.44033 0.47945 0.49327 0.50910 0.51908 0.55793 0.56957 0.74253 0.75233 Angle between quadratic step and forces= 69.58 degrees. 1 2 0.00001589 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.56987 2.59031 2.71431 2.35088 2.37311 2.39234 2.76754 2.77554 2.65709 2.78968 2.62803 2.56658 2.76622 2.76598 2.75433 2.88798 2.07852 2.06470 2.88534 2.06058 2.08501 2.88424 2.89586 2.06807 2.65901 2.67356 2.66910 2.66155 2.09315 2.07105 2.07097 2.09312 2.07179 2.06061 2.65086 2.81562 2.59965 2.59438 2.04979 2.04687 2.06589 2.06545 2.06762 2.76063 2.06870 2.09078 2.06877 2.92026 1.98776 1.95601 2.09742 2.05358 2.08031 2.11113 2.08691 1.92374 1.94802 1.94732 1.90344 1.95672 1.90473 1.90096 1.91258 1.88508 1.91879 1.90564 1.92967 1.91030 1.90871 1.89041 1.87104 1.94936 1.86784 1.96963 1.88569 1.91621 2.08703 2.17443 2.02148 2.09754 2.07929 2.10605 2.05756 2.10660 2.11883 1.92996 1.94794 1.89735 1.90640 1.90330 1.87768 1.93381 1.89884 1.94660 1.90659 1.89926 1.87758 1.93398 1.90948 1.85016 1.92760 1.93415 1.90676 2.06517 2.12874 2.08928 2.06346 2.05982 2.15969 2.19728 2.02848 2.05742 2.09506 2.08050 2.10743 1.93709 1.93035 1.91765 1.89533 1.89229 1.89003 2.07517 2.20473 2.00328 1.91578 1.97416 1.91581 1.88370 1.88870 1.88346 2.07054 2.01517 2.19738 2.21196 2.06174 2.00943 -2.73000 0.43276 -0.96065 1.16878 -3.06033 -1.00160 1.10508 -3.09046 2.75770 -1.41881 0.66884 0.98627 3.08217 -1.12290 -2.75613 -0.66022 1.41789 -2.60317 0.51318 1.18942 -1.97741 -0.59129 1.57469 -2.61083 2.65629 -1.46092 0.63674 0.09852 -3.01718 3.13563 0.01993 3.03564 -0.11140 0.00042 3.13657 -1.03228 1.09369 -3.12122 3.07674 -1.08048 0.98779 1.00980 3.10607 -1.10883 -3.09881 -1.00254 1.06575 -1.02422 1.08060 -3.09805 3.09805 -1.08032 1.02421 1.01680 -1.13345 3.10215 -1.12370 3.00923 0.96165 3.10079 0.95054 -1.09704 -0.97683 -3.06847 1.16944 -3.06991 1.12163 -0.92364 1.14490 -0.94674 -2.99201 1.01339 -1.10541 3.06229 -1.14016 3.02422 0.90874 3.02104 0.90224 -1.21324 -1.11482 0.99005 3.07567 0.99468 3.09955 -1.09802 3.09931 -1.07900 1.00661 -0.01596 3.10431 -3.13446 -0.01420 0.06083 -3.10384 -3.10515 0.01336 0.01508 -3.10459 3.13038 0.01070 3.11055 -0.02966 -0.00502 3.13796 0.00385 3.12429 -3.13910 -0.01866 -3.11934 0.01872 0.02366 -3.12147 3.11008 -0.01003 -0.00847 -3.12858 -0.01096 -3.13842 3.13616 0.00869 3.13896 -0.01838 0.00120 3.12705 3.03485 -0.09646 -0.09144 3.06043 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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1.774311 1.772675 0.000000 6.605157 6.836131 11.138263 13.496811 13.418286 4.823864 9.464074 2.098081 4.050551 4.556482 9.232264 6.214838 8.494166 7.119137 2.656741 3.363563 8.051570 9.062150 7.003700 10.760172 8.368748 9.300862 10.545441 1.094708 11.305897 12.847274 4.202868 4.723810 5.453172 4.745995 10.134401 3.063048 2.391455 3.625588 3.717328 8.347433 7.982180 11.512129 9.035490 8.505234 10.250740 9.407630 0.000000 6.866800 5.858559 10.880241 12.970645 12.619863 4.493806 8.609152 2.148119 4.167030 4.160221 8.138679 5.852096 7.841545 6.442437 2.737387 2.736453 6.941635 8.647455 6.918888 9.947308 8.215158 8.101305 10.119945 1.106391 10.674052 12.193040 4.695972 4.825245 4.807852 4.712063 8.987643 2.571257 3.040475 3.050863 2.561168 7.344757 6.687705 10.579195 9.038563 7.369640 9.092996 8.052522 1.779928 0.000000 6.993125 6.424302 11.237167 13.447867 13.162526 4.829375 9.163134 2.098135 4.553925 4.057501 8.787654 6.211757 8.320630 6.916312 3.364136 2.655969 7.438158 9.051454 7.188254 10.495645 8.522626 9.035960 10.535748 1.094745 11.164791 12.698634 4.717657 5.456007 4.730067 4.233526 9.564337 3.724179 3.620411 2.398885 3.051028 7.589350 7.256703 11.168327 9.290308 8.405258 10.066369 9.037748 1.773709 1.779804 0.000000 0.4674648 0.1092622 0.0922108 1 -1262.50895420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 3.65D+02 1.02D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 8.03D+01 1.08D+00. 135 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 5.85D-01 6.56D-02. 135 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 2.38D-03 4.69D-03. 135 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 6.12D-06 2.03D-04. 96 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 8.06D-09 6.23D-06. 27 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 9.21D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 9.75D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 801 with 138 vectors. Isotropic polarizability for W= 0.000000 310.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT18047.800S 2018-04-16T18:59:42.000 -14.39519 -14.34279 -14.32468 -10.27029 -10.25720 -10.25083 -10.24758 -10.24428 -10.24036 -10.24019 -10.23611 -10.22693 -10.21046 -10.20960 -10.20454 -10.20432 -10.19882 -10.19541 -10.18926 -10.18495 -10.16776 -1.21616 -1.07943 -0.99634 -0.98427 -0.97849 -0.95029 -0.91036 -0.89137 -0.85685 -0.80706 -0.77669 -0.76626 -0.76236 -0.73096 -0.71621 -0.69797 -0.65311 -0.65139 -0.64006 -0.63365 -0.61725 -0.57442 -0.55834 -0.55431 -0.53467 -0.52968 -0.50813 -0.50200 -0.49347 -0.47807 -0.47104 -0.46635 -0.46112 -0.46010 -0.45142 -0.44947 -0.44728 -0.44111 -0.43682 -0.42682 -0.41101 -0.40988 -0.40233 -0.39834 -0.39160 -0.38944 -0.38193 -0.37690 -0.37212 -0.37079 -0.36562 -0.36366 -0.35481 -0.34991 -0.34865 -0.34143 -0.33889 -0.33525 -0.32386 -0.30812 -0.26586 -0.24332 -0.23313 -0.21674 -0.20912 -0.20364 -0.20122 -0.19689 -0.18717 -0.03537 -0.01249 0.02414 0.06927 0.07376 0.09198 0.09901 0.11600 0.12339 0.12939 0.13245 0.13330 0.13791 0.14874 0.15136 0.15246 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2.32334 2.33894 2.34392 2.35489 2.36696 2.37650 2.39671 2.40450 2.41075 2.41943 2.42726 2.44405 2.45828 2.47012 2.48379 2.48887 2.49992 2.51412 2.51821 2.53473 2.54710 2.55345 2.57375 2.57646 2.58645 2.59203 2.60444 2.60672 2.61957 2.62680 2.64105 2.66009 2.67612 2.68105 2.68794 2.69648 2.70036 2.70641 2.70962 2.71680 2.72893 2.73851 2.74014 2.74942 2.76637 2.76904 2.77620 2.77889 2.79055 2.81632 2.82591 2.83772 2.84379 2.85390 2.86307 2.86914 2.87899 2.89046 2.92055 2.92312 2.93251 2.94265 2.95512 2.96916 2.97928 3.00150 3.01489 3.01845 3.04123 3.04417 3.07143 3.08685 3.12760 3.14761 3.16555 3.19637 3.20804 3.22546 3.25142 3.25832 3.27405 3.28838 3.31271 3.31742 3.33706 3.36490 3.38539 3.40786 3.44898 3.45805 3.46399 3.48136 3.49298 3.50749 3.52269 3.53995 3.61376 3.67116 3.91140 4.00339 4.03185 4.09401 4.12721 4.15025 4.16866 4.22736 4.26430 4.36142 4.39556 4.42553 4.43933 4.46445 4.48578 4.51690 4.52328 4.55552 4.61077 4.66966 4.68921 4.70211 4.73839 4.86177 4.99687 5.71212 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 35 36 37 38 39 40 41 42 43 44 45 F O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.308780 -0.550755 -0.595916 -0.651388 -0.671047 -0.530167 -0.559723 -0.441303 -0.028484 -0.041150 0.017968 0.171893 0.300838 0.313816 -0.034389 -0.027798 0.023202 0.015616 0.329606 0.099180 -0.224196 -0.308241 0.340316 -0.159619 -0.101962 0.477728 0.097017 0.113580 0.123132 0.094426 0.143898 0.077615 0.105099 0.105457 0.079108 0.136211 0.140789 0.133362 0.106833 0.127391 0.126416 0.127371 0.111047 0.085125 0.110877 -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 20 21 22 23 24 25 26 F O O O O N N N C C C C C C C C C C C C C C C C C C -0.308780 -0.550755 -0.595916 -0.651388 -0.671047 -0.530167 -0.559723 -0.441303 0.182113 0.176408 0.161866 0.171893 0.300838 0.313816 0.148325 0.156768 0.300202 0.015616 0.329606 0.232542 -0.117363 0.072937 0.340316 0.147430 -0.101962 0.477728 -1.00000 417.644 -8.511 334.358 3.328 -28.554 179.443 439.454 -18.792 423.807 3.753 -38.727 208.692 -4.4994 -0.0009 -0.0007 -0.0004 7.5653 10.7612 26.4670 38.0611 48.8316 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3975 37.8580 48.6663 52.5779 70.9198 81.4401 101.8358 129.6065 160.3617 171.7464 180.9026 208.7088 214.7556 223.3325 245.2990 249.6897 261.4776 286.5322 292.2452 312.7406 328.2820 332.7778 361.2738 364.1682 390.2085 401.4598 420.1799 426.6920 431.7209 446.3861 489.7365 501.1791 503.8620 535.7430 547.2550 564.3712 591.5815 641.7131 651.9442 680.6933 693.5738 701.3231 741.2975 751.4722 754.4779 789.7220 805.6167 836.4578 853.9706 867.0135 884.9121 892.8479 937.1905 947.4596 965.7070 971.5622 985.0660 1003.3479 1020.4379 1048.2511 1064.7661 1075.5798 1091.6161 1097.4445 1113.0263 1133.5794 1148.7015 1158.0301 1165.9214 1174.5125 1175.9586 1191.2953 1228.4645 1241.3962 1257.7157 1277.7758 1288.1465 1317.8708 1320.2014 1322.0909 1329.9032 1356.5208 1362.9832 1366.9935 1371.6021 1378.2576 1395.9686 1402.4810 1406.3924 1413.9177 1422.3904 1426.9966 1432.4838 1466.0073 1487.3051 1491.0984 1492.5117 1494.0634 1496.3546 1499.5583 1503.3805 1510.5076 1512.8326 1514.7771 1530.0263 1576.8332 1633.0196 1643.6795 1668.9303 1706.7925 2920.2490 2925.2780 2939.9090 2968.9612 3004.1741 3054.1099 3058.4988 3067.9539 3070.3930 3073.0880 3084.4741 3113.3262 3113.7255 3134.3889 3139.9694 3142.2536 3150.1848 3215.4839 3233.7190 5.5153 7.3100 6.2121 3.1352 9.8139 4.4136 4.7347 4.1024 5.3081 5.3135 5.9588 4.6175 3.4475 1.2099 2.0298 1.7827 4.2296 7.7222 1.9845 5.2838 2.9636 3.1376 3.6903 3.5326 5.7214 6.4516 4.7401 2.2846 5.8399 4.3604 5.1380 4.6899 3.1025 5.0579 6.4337 5.5401 3.2238 6.4867 6.5080 5.2135 8.3427 3.4648 7.1509 7.2044 4.1725 3.0692 7.6859 5.6277 4.1961 1.5447 1.3852 3.3234 2.4424 2.1901 2.9143 1.3935 2.7968 2.4239 2.4537 2.6746 2.3926 1.6561 1.8529 2.1184 2.2886 2.3851 2.2036 1.9755 1.9708 2.2413 3.0250 1.8637 1.0960 2.2329 2.5283 2.8868 1.2997 2.1247 2.5404 1.6783 1.6967 7.2983 1.7584 1.4764 1.6478 1.9398 2.0205 1.6750 3.0069 1.4459 1.6905 1.6279 1.7187 1.1923 1.0863 1.3209 1.3699 1.0984 1.0826 1.1321 1.5919 1.1741 1.0510 1.1229 4.8313 8.0405 8.3509 10.3026 10.3440 12.0748 1.0723 1.0699 1.0613 1.0731 1.0691 1.0650 1.0376 1.0737 1.0887 1.0880 1.0862 1.0943 1.1042 1.1029 1.0900 1.1039 1.1005 1.0905 1.0907 0.0023 0.0062 0.0087 0.0051 0.0291 0.0172 0.0289 0.0406 0.0804 0.0923 0.1149 0.1185 0.0937 0.0356 0.0720 0.0655 0.1704 0.3735 0.0999 0.3045 0.1882 0.2047 0.2838 0.2760 0.5133 0.6126 0.4931 0.2451 0.6413 0.5119 0.7261 0.6941 0.4641 0.8553 1.1352 1.0397 0.6647 1.5738 1.6297 1.4233 2.3645 1.0041 2.3153 2.3970 1.3994 1.1278 2.9390 2.3199 1.8030 0.6842 0.6391 1.5609 1.2640 1.1584 1.6013 0.7750 1.5990 1.4377 1.5053 1.7315 1.5982 1.1288 1.3009 1.5032 1.6705 1.8057 1.7132 1.5609 1.5784 1.8217 2.4647 1.5583 0.9745 2.0274 2.3563 2.7770 1.2706 2.1742 2.6088 1.7284 1.7680 7.9127 1.9247 1.6255 1.8265 2.1711 2.3198 1.9411 3.5041 1.7031 2.0152 1.9531 2.0779 1.5097 1.4158 1.7304 1.7980 1.4445 1.4282 1.4999 2.1198 1.5783 1.4172 1.5180 6.6636 11.7789 13.1210 16.3996 16.9753 20.7248 5.3878 5.3943 5.4048 5.5730 5.6849 5.8527 5.7188 5.9541 6.0471 6.0540 6.0887 6.2495 6.3076 6.3842 6.3316 6.4218 6.4347 6.6432 6.7198 5.9971 0.5567 3.1261 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