Gaussian 16 GINC-DIZZY GMALLOCI sparfloxacin opt6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (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 370.22510639999973 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;7;8;9;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nF0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5941,-2.1391,.7648;2.1389,2.2568,.0477;-2.9128,2.5862,-.4114;-5.2757,1.7831,-1.0969;-6.0706,.1645,.3099;-2.1301,-1.3323,.3944;2.6677,-.3892,.5916;5.2214,.0533,-.5669;-.374,3.2088,-.3335;-1.9668,-2.7739,.6828;-1.0586,-3.6208,-.1453;-2.5455,-3.8064,-.2266;-1.0246,-.4384,.3114;4.2037,-.7358,-1.2783;4.612,1.0683,.3067;3.2424,-1.4157,-.2848;3.6675,.3987,1.3161;1.3623,.0504,.4066;-3.4111,-.8524,.2018;-1.2532,.9267,.0333;.3031,-.8572,.4961;-.1913,1.8351,-.056;-3.7372,.4181,-.0659;1.1155,1.3924,.1314;-2.6423,1.4164,-.1693;4.9011,-1.7783,-2.1492;5.7171,1.8337,1.0305;-5.1532,.7469,-.2407;5.705,-.5912,.0421;5.7334,.5596,-1.2751;.4278,3.815,-.4327;-1.3063,3.5843,-.4327;-2.0539,-2.5444,1.7448;-.5968,-3.1234,-.9982;-.5141,-4.396,.3939;-2.938,-4.6985,.2614;-3.0207,-3.426,-1.1308;3.6414,-.0396,-1.9005;4.0431,1.7474,-.3284;3.8348,-2.0658,.3591;2.4097,-1.8263,-.8559;3.1159,1.1883,1.8264;4.2538,-.3167,1.8928;-4.2492,-1.5462,.2677;5.3929,-2.5135,-1.5123;4.1644,-2.2776,-2.7785;5.6438,-1.2879,-2.7785;5.5796,1.7385,2.1076;6.6871,1.4229,.7503;5.6736,2.8862,.7503; 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 sparfloxacin 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 R49 R50 R51 R52 R53 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 26 26 26 27 27 27 21 24 25 28 28 10 13 19 16 17 18 14 15 29 30 22 31 32 11 12 33 12 34 35 36 37 20 21 16 26 38 17 27 39 40 41 42 43 21 24 23 44 22 25 24 25 28 45 46 47 48 49 50 1.3417 1.3422 1.2248 1.3497 1.2182 1.4792 1.4241 1.3814 1.467 1.4647 1.3898 1.4712 1.4713 1.01 1.01 1.4133 1.01 1.01 1.4926 1.4926 1.09 1.5006 1.09 1.09 1.09 1.09 1.4118 1.4044 1.5406 1.527 1.09 1.536 1.5268 1.09 1.09 1.09 1.09 1.09 1.3977 1.392 1.3387 1.09 1.4003 1.4868 1.3924 1.4853 1.4641 1.09 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 A96 10 10 13 16 16 17 14 14 14 15 15 29 22 22 31 6 6 6 11 12 10 10 12 12 34 10 10 11 11 36 6 6 20 8 8 8 16 16 26 8 8 8 17 17 27 7 7 7 14 14 40 7 7 7 15 15 42 7 7 21 6 6 23 13 13 22 1 1 13 9 9 20 19 19 25 2 2 18 3 3 20 14 14 14 45 45 46 15 15 15 48 48 49 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 13 19 19 17 18 18 15 29 30 29 30 30 31 32 32 11 12 33 33 33 34 35 34 35 35 36 37 36 37 37 20 21 21 16 26 38 26 38 38 17 27 39 27 39 39 14 40 41 40 41 41 15 42 43 42 43 43 21 24 24 23 44 44 22 25 25 13 18 18 20 24 24 25 28 28 18 22 22 20 23 23 45 46 47 46 47 47 48 49 50 49 50 50 5 23 23 122.5067 117.912 119.5813 113.8601 120.6485 122.4692 111.7532 106.2881 106.288 106.2908 106.2905 120.0001 119.9998 120.0 120.0001 120.7959 120.8342 88.6213 135.1256 135.0937 115.6588 115.6586 115.7079 115.7078 120.0002 115.6593 115.6592 115.7082 115.7078 120.0003 119.5198 122.6184 117.8618 110.8862 109.0286 106.8746 110.5784 109.1526 110.2535 110.1294 109.119 107.459 110.6148 109.4851 109.9766 108.7175 106.1006 106.1005 107.7608 107.761 120.0 109.219 106.0084 106.0085 107.6407 107.6406 119.9996 119.859 119.8545 120.2865 125.6936 118.907 115.3995 121.1344 119.7765 119.0891 121.0847 117.9605 120.9548 123.027 117.1792 119.7938 118.1789 118.2018 123.6193 119.8696 120.1616 119.9688 123.2197 119.5304 117.2499 109.4713 109.4714 109.4712 109.4711 109.4711 109.4714 109.4712 109.4712 109.4712 109.4711 109.4713 109.4714 125.8309 109.6278 124.5413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 13 13 13 19 19 19 10 10 19 19 10 10 13 13 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 31 31 32 32 6 6 33 33 6 6 33 33 34 34 35 35 6 6 21 21 6 6 20 20 8 8 8 26 26 26 38 38 38 8 8 8 16 16 16 38 38 38 8 8 8 27 27 27 39 39 39 8 8 8 17 17 17 39 39 39 7 7 24 24 7 7 21 21 6 6 44 44 13 13 25 25 13 13 22 22 9 9 20 20 19 19 28 28 19 19 25 25 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 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 10 10 10 10 10 10 13 13 13 13 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 27 27 27 27 27 27 27 27 27 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 11 12 33 11 12 33 20 21 20 21 23 44 23 44 14 40 41 14 40 41 15 42 43 15 42 43 21 24 21 24 16 26 38 16 26 38 16 26 38 17 27 39 17 27 39 17 27 39 20 24 20 24 34 35 34 35 36 37 36 37 36 37 36 37 22 25 22 25 1 18 1 18 7 40 41 7 40 41 7 40 41 45 46 47 45 46 47 45 46 47 7 42 43 7 42 43 7 42 43 48 49 50 48 49 50 48 49 50 1 13 1 13 2 22 2 22 25 28 25 28 9 24 9 24 3 23 3 23 2 18 2 18 3 20 3 20 4 5 4 5 -54.2088 -125.8605 89.9728 125.8287 54.177 -89.9898 -179.9603 0.0356 0.0016 179.9975 179.9579 -0.0421 -0.0058 179.9942 -56.8101 58.8497 -172.47 103.9962 -140.344 -11.6637 57.6879 173.403 -58.0274 -102.7248 12.9904 141.56 60.0016 -119.9222 -140.876 39.2002 -57.2824 -179.2581 61.5801 58.264 -63.7117 177.1265 -172.8284 65.1959 -53.9659 57.4694 179.0663 -61.7199 -58.0753 63.5216 -177.2646 173.0139 -65.3892 53.8246 -176.9844 2.9509 3.015 -177.0497 -4.2235 143.5718 -128.2063 19.589 -143.6345 4.1631 -19.6345 128.1631 147.96 -0.0005 0.0004 -147.9601 -179.9955 0.016 0.0084 -179.9801 -0.07 179.9892 179.9259 -0.0149 54.9959 -59.5859 169.5778 176.0616 61.4797 -69.3566 -62.4832 -177.0651 52.0986 67.4658 -172.5343 -52.5341 -54.6958 65.3041 -174.6957 -175.4981 -55.4982 64.502 -56.0327 -170.6985 58.6332 -176.7353 68.5989 -62.0694 61.9135 -52.7523 176.5794 -121.8077 -1.8079 118.1923 -0.5055 119.4942 -120.5056 120.5547 -119.4456 0.5546 0.1462 -179.9112 -179.9304 0.0123 -0.0952 179.9209 179.9813 -0.0026 -0.0081 179.9867 179.9918 -0.0134 179.9345 0.0009 -0.0769 179.9894 179.8859 -0.0289 -0.1028 179.9824 0.0748 -179.9414 -179.9877 -0.0039 -179.8933 0.0248 0.1122 -179.9697 -149.9894 30.0099 30.0051 -149.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 43 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00256 0.00300 0.00379 0.00538 0.00697 0.00748 0.00941 0.00957 0.01113 0.01281 0.01564 0.01680 0.01770 0.01792 0.01902 0.02006 0.02049 0.02079 0.02132 0.02208 0.02243 0.02396 0.02453 0.02578 0.02663 0.02773 0.03161 0.03215 0.03307 0.03422 0.03501 0.03723 0.03979 0.04243 0.04324 0.04443 0.04769 0.05039 0.05195 0.05414 0.05450 0.05503 0.05695 0.05774 0.05809 0.06169 0.06438 0.08176 0.08766 0.08857 0.09047 0.09483 0.09644 0.10173 0.10564 0.11018 0.12349 0.13906 0.14087 0.14472 0.14704 0.15938 0.15985 0.15992 0.16031 0.16046 0.16099 0.16187 0.16280 0.16582 0.16924 0.17411 0.18088 0.20957 0.23220 0.23456 0.23578 0.24395 0.24838 0.24947 0.25045 0.25230 0.25343 0.25750 0.26396 0.26941 0.27130 0.28845 0.29277 0.29692 0.30036 0.30763 0.31020 0.31667 0.32547 0.32771 0.32969 0.33787 0.34305 0.34551 0.34687 0.34787 0.34795 0.34806 0.34810 0.34812 0.34812 0.34816 0.34818 0.34821 0.34823 0.34834 0.34867 0.34886 0.34939 0.35210 0.35493 0.35624 0.35696 0.37159 0.39008 0.41532 0.41898 0.44190 0.45088 0.45476 0.45748 0.45932 0.45985 0.46067 0.46832 0.48565 0.49830 0.54256 0.55287 0.56222 0.58410 0.58781 0.61448 0.66289 0.85430 0.92214 0.94879 -1.80955724e-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 R49 R50 R51 R52 R53 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 A89 A90 A91 A92 A93 A94 A95 A96 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.57634 2.58768 2.36915 2.37152 2.39150 2.75744 2.64445 2.57695 2.75462 2.74975 2.64599 2.88154 2.88146 1.94025 1.93630 2.59218 1.90676 1.92465 2.83935 2.84679 2.05062 2.84948 2.05113 2.04992 2.05044 2.04973 2.69940 2.65060 2.90120 2.87681 2.06580 2.90138 2.87620 2.06128 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2.06450 2.00532 -1.16398 -2.38862 1.37395 1.96275 0.73811 -1.78252 2.99161 -0.19908 -0.13495 2.95756 -3.04061 0.09038 0.08663 -3.06557 -0.99869 1.12161 -3.10494 1.81671 -2.34617 -0.28954 0.99133 3.11906 -1.11762 -1.81762 0.31012 2.35662 0.93095 -2.25131 -2.56809 0.53283 -0.96111 -3.12991 1.07761 1.17962 -0.98918 -3.06485 -3.09943 1.01495 -1.06072 0.94179 3.11018 -1.09041 -1.19756 0.97082 3.05342 3.08015 -1.03466 1.04794 2.78065 -0.42756 0.27172 -2.93649 -0.02342 2.47008 -2.54104 -0.04754 -2.45765 0.04816 0.04168 2.54749 2.56004 0.02288 0.00803 -2.52913 -3.09515 0.09083 0.09410 -3.00310 -0.08980 3.09111 3.00230 -0.09998 0.94945 -1.17398 3.07568 3.07369 0.95026 -1.08327 -1.03367 3.12608 1.09255 1.12305 -3.07752 -1.00297 -0.98585 1.09677 -3.11188 3.13259 -1.06798 1.00656 -0.92369 -3.06723 1.18191 -3.04856 1.09109 -0.94296 1.05669 -1.08684 -3.12089 -1.12523 1.00304 3.07546 0.97981 3.10808 -1.10268 -3.14093 -1.01265 1.05976 0.03470 3.13868 -3.06938 0.03460 0.06818 -3.06596 -3.11261 0.03643 0.01436 3.12589 -3.11645 -0.00492 3.04661 -0.02836 -0.13883 3.06939 3.11832 0.00537 0.02183 -3.09112 0.03242 -3.11641 3.11022 -0.03862 3.11354 -0.05767 0.00551 3.11748 -2.97927 0.14886 0.12954 -3.02552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000057 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.562817e-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 R49 R50 R51 R52 R53 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 26 26 26 27 27 27 21 24 25 28 28 10 13 19 16 17 18 14 15 29 30 22 31 32 11 12 33 12 34 35 36 37 20 21 16 26 38 17 27 39 40 41 42 43 21 24 23 44 22 25 24 25 28 45 46 47 48 49 50 1.3633 1.3693 1.2537 1.255 1.2655 1.4592 1.3994 1.3637 1.4577 1.4551 1.4002 1.5248 1.5248 1.0267 1.0246 1.3717 1.009 1.0185 1.5025 1.5065 1.0851 1.5079 1.0854 1.0848 1.085 1.0847 1.4285 1.4026 1.5352 1.5223 1.0932 1.5353 1.522 1.0908 1.0994 1.088 1.0885 1.1006 1.4033 1.3965 1.3654 1.0819 1.4312 1.4843 1.3966 1.4553 1.5475 1.0944 1.0927 1.0936 1.0945 1.0935 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 A96 10 10 13 16 16 17 14 14 14 15 15 29 22 22 31 6 6 6 11 12 10 10 12 12 34 10 10 11 11 36 6 6 20 8 8 8 16 16 26 8 8 8 17 17 27 7 7 7 14 14 40 7 7 7 15 15 42 7 7 21 6 6 23 13 13 22 1 1 13 9 9 20 19 19 25 2 2 18 3 3 20 14 14 14 45 45 46 15 15 15 48 48 49 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 13 19 19 17 18 18 15 29 30 29 30 30 31 32 32 11 12 33 33 33 34 35 34 35 35 36 37 36 37 37 20 21 21 16 26 38 26 38 38 17 27 39 27 39 39 14 40 41 40 41 41 15 42 43 42 43 43 21 24 24 23 44 44 22 25 25 13 18 18 20 24 24 25 28 28 18 22 22 20 23 23 45 46 47 46 47 47 48 49 50 49 50 50 5 23 23 122.6481 118.07 119.2765 113.3371 121.0245 122.7642 114.4204 109.076 109.1023 109.2204 109.0995 105.5477 116.3994 112.9132 119.489 119.6644 118.9901 113.6792 117.1529 117.1853 117.2155 117.3306 117.05 119.5364 114.8258 116.8987 118.4792 119.1308 117.332 114.5189 118.4671 122.1598 119.3142 107.9423 109.5159 104.8044 113.6989 109.6416 110.8187 107.6496 109.6842 104.9111 113.7476 109.3871 111.0341 111.8813 109.6477 110.3176 109.3365 108.3372 107.1967 112.9905 110.3219 108.5258 108.7035 108.8619 107.2692 119.9661 124.0021 115.994 126.3977 115.8516 117.748 118.5096 121.3217 120.1198 120.8096 116.1184 123.0365 122.746 118.5697 118.5774 118.261 115.6012 126.1123 119.3772 116.3205 124.301 120.5425 123.5964 115.8393 111.5711 108.9758 111.3738 108.1294 108.8146 107.8529 111.6927 111.4595 108.9166 108.8005 108.0941 107.7426 126.8115 118.287 114.8964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 13 13 13 19 19 19 10 10 19 19 10 10 13 13 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 31 31 32 32 6 6 33 33 6 6 33 33 34 34 35 35 6 6 21 21 6 6 20 20 8 8 8 26 26 26 38 38 38 8 8 8 16 16 16 38 38 38 8 8 8 27 27 27 39 39 39 8 8 8 17 17 17 39 39 39 7 7 24 24 7 7 21 21 6 6 44 44 13 13 25 25 13 13 22 22 9 9 20 20 19 19 28 28 19 19 25 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 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 10 10 10 10 10 10 13 13 13 13 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 27 27 27 27 27 27 27 27 27 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 11 12 33 11 12 33 20 21 20 21 23 44 23 44 14 40 41 14 40 41 15 42 43 15 42 43 21 24 21 24 16 26 38 16 26 38 16 26 38 17 27 39 17 27 39 17 27 39 20 24 20 24 34 35 34 35 36 37 36 37 36 37 36 37 22 25 22 25 1 18 1 18 7 40 41 7 40 41 7 40 41 45 46 47 45 46 47 45 46 47 7 42 43 7 42 43 7 42 43 48 49 50 48 49 50 48 49 50 1 13 1 13 2 22 2 22 25 28 25 28 9 24 9 24 3 23 3 23 2 18 2 18 3 20 3 20 4 5 4 -66.6908 -136.8574 78.7214 112.4575 42.2908 -102.1304 171.4065 -11.4063 -7.7319 169.4554 -174.2144 5.1782 4.9634 -175.644 -57.2204 64.264 -177.8995 104.0914 -134.4241 -16.5877 56.799 178.7092 -64.0348 -104.1427 17.7675 135.0235 53.3391 -128.9911 -147.14 30.5298 -55.067 -179.3302 61.7427 67.5875 -56.6757 -175.6028 -177.584 58.1529 -60.7742 53.9608 178.2002 -62.4759 -68.6153 55.6241 174.948 176.4793 -59.2814 60.0425 159.3195 -24.4971 15.5677 -168.2489 -1.3421 141.525 -145.5909 -2.7238 -140.8127 2.7595 2.3884 145.9606 146.6795 1.3107 0.4601 -144.9087 -177.3391 5.2041 5.3917 -172.0651 -5.1454 177.1073 172.0188 -5.7286 54.3989 -67.2648 176.2226 176.1087 54.4451 -62.0675 -59.2257 179.1106 62.598 64.3453 -176.3294 -57.4668 -56.486 62.8393 -178.2981 179.4832 -61.1914 57.6711 -52.9238 -175.7391 67.7187 -174.6698 62.5149 -54.0273 60.5436 -62.2717 -178.8139 -64.4699 57.4711 176.2119 56.1401 178.081 -63.1782 -179.9609 -58.0199 60.7209 1.9884 179.8337 -175.8625 1.9828 3.9065 -175.667 -178.3394 2.0872 0.823 179.1004 -178.5593 -0.2819 174.5578 -1.6253 -7.9539 175.863 178.667 0.308 1.2507 -177.1083 1.8574 -178.5573 178.2021 -2.2125 178.3921 -3.3046 0.3152 178.6184 -170.7 8.5288 7.4218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 370.22510639999973 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40 41 42 43 44 45 46 47 48 49 50 F F O O O N N N N C 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 H H H -0.305502 -0.313887 -0.610583 -0.647850 -0.669336 -0.569920 -0.521022 -0.487600 -0.684445 0.046863 -0.219669 -0.249683 0.266919 0.013562 0.013213 -0.060079 -0.051620 0.210237 0.101963 -0.017511 0.280733 0.187200 -0.085684 0.267777 0.357691 -0.342953 -0.343915 0.476128 0.356268 0.369463 0.273704 0.296463 0.141218 0.134002 0.130117 0.135129 0.137898 0.178274 0.174682 0.139507 0.163425 0.162250 0.140474 0.136833 0.143602 0.156809 0.145404 0.142741 0.144704 0.156004 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 52.8318 -9.3683 -1.2385 53.6703 -192.2544 -155.1470 -153.8523 35.9149 -10.7765 9.8985 -25.1699 11.9376 13.2323 35.9149 -10.7765 9.8985 1712.2047 -41.8448 -3.9865 99.9575 -170.6830 -56.5274 29.8336 -4.7563 16.3561 0.4956 -13656.8271 -3248.6517 -588.3316 784.8968 -191.7900 221.1419 -87.3873 13.0439 -93.5617 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Gaussian 16 GINC-DIZZY GMALLOCI sparfloxacin 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 0 0 0 0 0 370.22510639999973 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sparfloxacin opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 26 26 26 27 27 27 21 24 25 28 28 10 13 19 16 17 18 14 15 29 30 22 31 32 11 12 33 12 34 35 36 37 20 21 16 26 38 17 27 39 40 41 42 43 21 24 23 44 22 25 24 25 28 45 46 47 48 49 50 1.3633 1.3693 1.2537 1.255 1.2655 1.4592 1.3994 1.3637 1.4577 1.4551 1.4002 1.5248 1.5248 1.0267 1.0246 1.3717 1.009 1.0185 1.5025 1.5065 1.0851 1.5079 1.0854 1.0848 1.085 1.0847 1.4285 1.4026 1.5352 1.5223 1.0932 1.5353 1.522 1.0908 1.0994 1.088 1.0885 1.1006 1.4033 1.3965 1.3654 1.0819 1.4312 1.4843 1.3966 1.4553 1.5475 1.0944 1.0927 1.0936 1.0945 1.0935 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A89 A90 A91 A92 A93 A94 A95 A96 10 10 13 16 16 17 14 14 14 15 15 29 22 22 31 6 6 6 11 12 10 10 12 12 34 10 10 11 11 36 6 6 20 8 8 8 16 16 26 8 8 8 17 17 27 7 7 7 14 14 40 7 7 7 15 15 42 7 7 21 6 6 23 13 13 22 1 1 13 9 9 20 19 19 25 2 2 18 3 3 20 14 14 14 45 45 46 15 15 15 48 48 49 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 13 19 19 17 18 18 15 29 30 29 30 30 31 32 32 11 12 33 33 33 34 35 34 35 35 36 37 36 37 37 20 21 21 16 26 38 26 38 38 17 27 39 27 39 39 14 40 41 40 41 41 15 42 43 42 43 43 21 24 24 23 44 44 22 25 25 13 18 18 20 24 24 25 28 28 18 22 22 20 23 23 45 46 47 46 47 47 48 49 50 49 50 50 5 23 23 122.6481 118.07 119.2765 113.3371 121.0245 122.7642 114.4204 109.076 109.1023 109.2204 109.0995 105.5477 116.3994 112.9132 119.489 119.6644 118.9901 113.6792 117.1529 117.1853 117.2155 117.3306 117.05 119.5364 114.8258 116.8987 118.4792 119.1308 117.332 114.5189 118.4671 122.1598 119.3142 107.9423 109.5159 104.8044 113.6989 109.6416 110.8187 107.6496 109.6842 104.9111 113.7476 109.3871 111.0341 111.8813 109.6477 110.3176 109.3365 108.3372 107.1967 112.9905 110.3219 108.5258 108.7035 108.8619 107.2692 119.9661 124.0021 115.994 126.3977 115.8516 117.748 118.5096 121.3217 120.1198 120.8096 116.1184 123.0365 122.746 118.5697 118.5774 118.261 115.6012 126.1123 119.3772 116.3205 124.301 120.5425 123.5964 115.8393 111.5711 108.9758 111.3738 108.1294 108.8146 107.8529 111.6927 111.4595 108.9166 108.8005 108.0941 107.7426 126.8115 118.287 114.8964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 13 13 13 19 19 19 10 10 19 19 10 10 13 13 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 31 31 32 32 6 6 33 33 6 6 33 33 34 34 35 35 6 6 21 21 6 6 20 20 8 8 8 26 26 26 38 38 38 8 8 8 16 16 16 38 38 38 8 8 8 27 27 27 39 39 39 8 8 8 17 17 17 39 39 39 7 7 24 24 7 7 21 21 6 6 44 44 13 13 25 25 13 13 22 22 9 9 20 20 19 19 28 28 19 19 25 25 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 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 10 10 10 10 10 10 13 13 13 13 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 27 27 27 27 27 27 27 27 27 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 11 12 33 11 12 33 20 21 20 21 23 44 23 44 14 40 41 14 40 41 15 42 43 15 42 43 21 24 21 24 16 26 38 16 26 38 16 26 38 17 27 39 17 27 39 17 27 39 20 24 20 24 34 35 34 35 36 37 36 37 36 37 36 37 22 25 22 25 1 18 1 18 7 40 41 7 40 41 7 40 41 45 46 47 45 46 47 45 46 47 7 42 43 7 42 43 7 42 43 48 49 50 48 49 50 48 49 50 1 13 1 13 2 22 2 22 25 28 25 28 9 24 9 24 3 23 3 23 2 18 2 18 3 20 3 20 4 5 4 5 -66.6908 -136.8574 78.7214 112.4575 42.2908 -102.1304 171.4065 -11.4063 -7.7319 169.4554 -174.2144 5.1782 4.9634 -175.644 -57.2204 64.264 -177.8995 104.0914 -134.4241 -16.5877 56.799 178.7092 -64.0348 -104.1427 17.7675 135.0235 53.3391 -128.9911 -147.14 30.5298 -55.067 -179.3302 61.7427 67.5875 -56.6757 -175.6028 -177.584 58.1529 -60.7742 53.9608 178.2002 -62.4759 -68.6153 55.6241 174.948 176.4793 -59.2814 60.0425 159.3195 -24.4971 15.5677 -168.2489 -1.3421 141.525 -145.5909 -2.7238 -140.8127 2.7595 2.3884 145.9606 146.6795 1.3107 0.4601 -144.9087 -177.3391 5.2041 5.3917 -172.0651 -5.1454 177.1073 172.0188 -5.7286 54.3989 -67.2648 176.2226 176.1087 54.4451 -62.0675 -59.2257 179.1106 62.598 64.3453 -176.3294 -57.4668 -56.486 62.8393 -178.2981 179.4832 -61.1914 57.6711 -52.9238 -175.7391 67.7187 -174.6698 62.5149 -54.0273 60.5436 -62.2717 -178.8139 -64.4699 57.4711 176.2119 56.1401 178.081 -63.1782 -179.9609 -58.0199 60.7209 1.9884 179.8337 -175.8625 1.9828 3.9065 -175.667 -178.3394 2.0872 0.823 179.1004 -178.5593 -0.2819 174.5578 -1.6253 -7.9539 175.863 178.667 0.308 1.2507 -177.1083 1.8574 -178.5573 178.2021 -2.2125 178.3921 -3.3046 0.3152 178.6184 -170.7 8.5288 7.4218 -173.3494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00246 0.00267 0.00333 0.00493 0.00546 0.00572 0.00740 0.00769 0.00848 0.00875 0.01089 0.01300 0.01428 0.01487 0.01586 0.01673 0.01729 0.01864 0.01899 0.01996 0.02181 0.02349 0.02415 0.02497 0.02582 0.02801 0.03091 0.03250 0.03468 0.03513 0.03584 0.03780 0.03798 0.03986 0.04224 0.04296 0.04411 0.04423 0.04499 0.04517 0.04563 0.04670 0.04715 0.04931 0.05097 0.05708 0.05920 0.06118 0.06238 0.06835 0.07373 0.07575 0.07718 0.08694 0.08904 0.09013 0.09722 0.11334 0.11494 0.11512 0.12082 0.12415 0.12752 0.12951 0.14669 0.15133 0.15600 0.15887 0.16040 0.16181 0.16627 0.16900 0.17598 0.17976 0.18161 0.18448 0.18588 0.19844 0.19923 0.20105 0.20349 0.20704 0.21275 0.21408 0.22235 0.22807 0.23286 0.23668 0.24210 0.24452 0.24684 0.26514 0.26730 0.27047 0.27422 0.28170 0.30228 0.30559 0.30695 0.31183 0.31429 0.32357 0.33459 0.33884 0.33998 0.34057 0.34170 0.34281 0.34295 0.34503 0.34797 0.34919 0.34935 0.35101 0.35527 0.35717 0.35875 0.35966 0.36170 0.36281 0.36373 0.37435 0.38011 0.38608 0.40383 0.41147 0.41633 0.42180 0.43025 0.43068 0.44912 0.46259 0.47709 0.47867 0.51588 0.52660 0.53780 0.57069 0.57893 0.63843 0.68997 0.75325 0.79235 Angle between quadratic step and forces= 76.53 degrees. 1 2 0.00001075 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 R49 R50 R51 R52 R53 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 A89 A90 A91 A92 A93 A94 A95 A96 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.57634 2.58768 2.36915 2.37152 2.39150 2.75744 2.64445 2.57695 2.75462 2.74975 2.64599 2.88154 2.88146 1.94025 1.93630 2.59218 1.90676 1.92465 2.83935 2.84679 2.05062 2.84948 2.05113 2.04992 2.05044 2.04973 2.69940 2.65060 2.90120 2.87681 2.06580 2.90138 2.87620 2.06128 2.07757 2.05600 2.05691 2.07980 2.65188 2.63893 2.58015 2.04440 2.70462 2.80486 2.63924 2.75006 2.92427 2.06818 2.06492 2.06662 2.06832 2.06647 2.06526 2.14061 2.06071 2.08177 1.97811 2.11228 2.14264 1.99701 1.90373 1.90419 1.90626 1.90415 1.84215 2.03155 1.97071 2.08548 2.08854 2.07677 1.98408 2.04470 2.04527 2.04580 2.04780 2.04291 2.08630 2.00409 2.04027 2.06785 2.07922 2.04783 1.99873 2.06764 2.13209 2.08243 1.88395 1.91141 1.82918 1.98442 1.91361 1.93415 1.87884 1.91435 1.83104 1.98527 1.90917 1.93791 1.95270 1.91371 1.92541 1.90828 1.89084 1.87094 1.97206 1.92548 1.89413 1.89723 1.90000 1.87220 2.09380 2.16424 2.02448 2.20606 2.02199 2.05509 2.06838 2.11746 2.09649 2.10852 2.02665 2.14739 2.14232 2.06943 2.06957 2.06404 2.01762 2.20108 2.08353 2.03018 2.16946 2.10386 2.15716 2.02178 1.94728 1.90199 1.94384 1.88721 1.89917 1.88239 1.94940 1.94533 1.90095 1.89893 1.88660 1.88046 2.21328 2.06450 2.00532 -1.16397 -2.38861 1.37395 1.96275 0.73811 -1.78251 2.99161 -0.19908 -0.13495 2.95755 -3.04061 0.09038 0.08663 -3.06557 -0.99868 1.12162 -3.10493 1.81674 -2.34614 -0.28951 0.99133 3.11906 -1.11762 -1.81763 0.31010 2.35660 0.93094 -2.25132 -2.56808 0.53285 -0.96110 -3.12990 1.07761 1.17962 -0.98918 -3.06485 -3.09942 1.01496 -1.06071 0.94179 3.11018 -1.09041 -1.19756 0.97082 3.05342 3.08014 -1.03465 1.04794 2.78065 -0.42756 0.27171 -2.93650 -0.02342 2.47008 -2.54104 -0.04754 -2.45765 0.04816 0.04169 2.54749 2.56004 0.02288 0.00803 -2.52913 -3.09515 0.09083 0.09410 -3.00310 -0.08980 3.09110 3.00230 -0.09998 0.94944 -1.17399 3.07567 3.07368 0.95025 -1.08328 -1.03368 3.12607 1.09254 1.12304 -3.07753 -1.00299 -0.98587 1.09675 -3.11189 3.13257 -1.06799 1.00655 -0.92370 -3.06723 1.18191 -3.04856 1.09109 -0.94295 1.05669 -1.08685 -3.12089 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.57634 2.58768 2.36915 2.37152 2.39150 2.75744 2.64445 2.57695 2.75462 2.74975 2.64599 2.88154 2.88146 1.94025 1.93630 2.59218 1.90676 1.92465 2.83935 2.84679 2.05062 2.84948 2.05113 2.04992 2.05045 2.04973 2.69940 2.65060 2.90120 2.87681 2.06580 2.90138 2.87620 2.06128 2.07757 2.05600 2.05691 2.07980 2.65188 2.63893 2.58015 2.04440 2.70462 2.80486 2.63924 2.75006 2.92428 2.06818 2.06492 2.06662 2.06832 2.06647 2.06526 2.14062 2.06071 2.08177 1.97810 2.11227 2.14264 1.99701 1.90374 1.90420 1.90626 1.90415 1.84215 2.03155 1.97071 2.08547 2.08854 2.07677 1.98407 2.04471 2.04527 2.04580 2.04781 2.04291 2.08630 2.00409 2.04026 2.06786 2.07922 2.04783 1.99873 2.06764 2.13209 2.08243 1.88395 1.91141 1.82918 1.98442 1.91361 1.93415 1.87884 1.91435 1.83104 1.98527 1.90917 1.93791 1.95270 1.91371 1.92541 1.90828 1.89084 1.87094 1.97206 1.92548 1.89413 1.89723 1.90000 1.87220 2.09380 2.16425 2.02447 2.20606 2.02199 2.05509 2.06838 2.11746 2.09649 2.10852 2.02665 2.14739 2.14232 2.06943 2.06957 2.06404 2.01762 2.20108 2.08352 2.03018 2.16946 2.10386 2.15716 2.02178 1.94728 1.90199 1.94384 1.88721 1.89917 1.88239 1.94940 1.94533 1.90095 1.89893 1.88660 1.88046 2.21328 2.06450 2.00532 -1.16398 -2.38862 1.37395 1.96275 0.73811 -1.78252 2.99161 -0.19908 -0.13495 2.95756 -3.04061 0.09038 0.08663 -3.06557 -0.99869 1.12161 -3.10494 1.81672 -2.34617 -0.28953 0.99133 3.11906 -1.11762 -1.81762 0.31012 2.35662 0.93095 -2.25132 -2.56809 0.53283 -0.96111 -3.12991 1.07761 1.17962 -0.98918 -3.06485 -3.09943 1.01495 -1.06072 0.94180 3.11018 -1.09041 -1.19756 0.97082 3.05342 3.08015 -1.03465 1.04794 2.78065 -0.42756 0.27172 -2.93649 -0.02343 2.47008 -2.54104 -0.04754 -2.45765 0.04816 0.04168 2.54749 2.56005 0.02288 0.00804 -2.52913 -3.09516 0.09083 0.09410 -3.00310 -0.08980 3.09111 3.00230 -0.09998 0.94945 -1.17398 3.07568 3.07369 0.95026 -1.08327 -1.03367 3.12608 1.09255 1.12305 -3.07751 -1.00297 -0.98585 1.09677 -3.11187 3.13259 -1.06797 1.00657 -0.92369 -3.06723 1.18191 -3.04856 1.09109 -0.94296 1.05669 -1.08684 -3.12089 -1.12523 1.00304 3.07546 0.97981 3.10808 -1.10268 -3.14092 -1.01265 1.05976 0.03471 3.13869 -3.06938 0.03460 0.06818 -3.06597 -3.11261 0.03643 0.01436 3.12589 -3.11645 -0.00492 3.04661 -0.02837 -0.13883 3.06939 3.11832 0.00537 0.02183 -3.09112 0.03242 -3.11641 3.11022 -0.03862 3.11353 -0.05768 0.00550 3.11748 -2.97928 0.14885 0.12953 -3.02552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000057 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.849282e-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 R49 R50 R51 R52 R53 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 26 26 26 27 27 27 21 24 25 28 28 10 13 19 16 17 18 14 15 29 30 22 31 32 11 12 33 12 34 35 36 37 20 21 16 26 38 17 27 39 40 41 42 43 21 24 23 44 22 25 24 25 28 45 46 47 48 49 50 1.3633 1.3693 1.2537 1.255 1.2655 1.4592 1.3994 1.3637 1.4577 1.4551 1.4002 1.5248 1.5248 1.0267 1.0246 1.3717 1.009 1.0185 1.5025 1.5065 1.0851 1.5079 1.0854 1.0848 1.085 1.0847 1.4285 1.4026 1.5352 1.5223 1.0932 1.5353 1.522 1.0908 1.0994 1.088 1.0885 1.1006 1.4033 1.3965 1.3654 1.0819 1.4312 1.4843 1.3966 1.4553 1.5475 1.0944 1.0927 1.0936 1.0945 1.0935 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 A96 10 10 13 16 16 17 14 14 14 15 15 29 22 22 31 6 6 6 11 12 10 10 12 12 34 10 10 11 11 36 6 6 20 8 8 8 16 16 26 8 8 8 17 17 27 7 7 7 14 14 40 7 7 7 15 15 42 7 7 21 6 6 23 13 13 22 1 1 13 9 9 20 19 19 25 2 2 18 3 3 20 14 14 14 45 45 46 15 15 15 48 48 49 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 13 19 19 17 18 18 15 29 30 29 30 30 31 32 32 11 12 33 33 33 34 35 34 35 35 36 37 36 37 37 20 21 21 16 26 38 26 38 38 17 27 39 27 39 39 14 40 41 40 41 41 15 42 43 42 43 43 21 24 24 23 44 44 22 25 25 13 18 18 20 24 24 25 28 28 18 22 22 20 23 23 45 46 47 46 47 47 48 49 50 49 50 50 5 23 23 122.6481 118.07 119.2765 113.3371 121.0245 122.7642 114.4204 109.076 109.1023 109.2204 109.0995 105.5477 116.3994 112.9132 119.489 119.6644 118.9901 113.6792 117.1529 117.1853 117.2155 117.3306 117.05 119.5364 114.8258 116.8987 118.4792 119.1308 117.332 114.5189 118.4671 122.1598 119.3142 107.9423 109.5159 104.8044 113.6989 109.6416 110.8187 107.6496 109.6842 104.9111 113.7476 109.3871 111.0341 111.8813 109.6477 110.3176 109.3365 108.3372 107.1967 112.9905 110.3219 108.5258 108.7035 108.8619 107.2692 119.9661 124.0021 115.994 126.3977 115.8516 117.748 118.5096 121.3217 120.1198 120.8096 116.1184 123.0365 122.746 118.5697 118.5774 118.261 115.6012 126.1123 119.3772 116.3205 124.301 120.5425 123.5964 115.8393 111.5711 108.9758 111.3738 108.1294 108.8146 107.8529 111.6927 111.4595 108.9166 108.8005 108.0941 107.7426 126.8115 118.287 114.8964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 13 13 13 19 19 19 10 10 19 19 10 10 13 13 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 31 31 32 32 6 6 33 33 6 6 33 33 34 34 35 35 6 6 21 21 6 6 20 20 8 8 8 26 26 26 38 38 38 8 8 8 16 16 16 38 38 38 8 8 8 27 27 27 39 39 39 8 8 8 17 17 17 39 39 39 7 7 24 24 7 7 21 21 6 6 44 44 13 13 25 25 13 13 22 22 9 9 20 20 19 19 28 28 19 19 25 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 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 10 10 10 10 10 10 13 13 13 13 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 27 27 27 27 27 27 27 27 27 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 11 12 33 11 12 33 20 21 20 21 23 44 23 44 14 40 41 14 40 41 15 42 43 15 42 43 21 24 21 24 16 26 38 16 26 38 16 26 38 17 27 39 17 27 39 17 27 39 20 24 20 24 34 35 34 35 36 37 36 37 36 37 36 37 22 25 22 25 1 18 1 18 7 40 41 7 40 41 7 40 41 45 46 47 45 46 47 45 46 47 7 42 43 7 42 43 7 42 43 48 49 50 48 49 50 48 49 50 1 13 1 13 2 22 2 22 25 28 25 28 9 24 9 24 3 23 3 23 2 18 2 18 3 20 3 20 4 5 4 -66.6908 -136.8574 78.7214 112.4575 42.2908 -102.1304 171.4065 -11.4063 -7.7319 169.4554 -174.2144 5.1782 4.9634 -175.644 -57.2204 64.264 -177.8995 104.0914 -134.4241 -16.5877 56.799 178.7092 -64.0348 -104.1427 17.7675 135.0235 53.3391 -128.9911 -147.14 30.5298 -55.067 -179.3302 61.7427 67.5875 -56.6757 -175.6028 -177.584 58.1529 -60.7742 53.9608 178.2002 -62.4759 -68.6153 55.6241 174.948 176.4793 -59.2814 60.0425 159.3195 -24.4971 15.5677 -168.2489 -1.3421 141.525 -145.5909 -2.7238 -140.8127 2.7595 2.3884 145.9606 146.6795 1.3107 0.4601 -144.9087 -177.3391 5.2041 5.3917 -172.0651 -5.1454 177.1073 172.0188 -5.7286 54.3989 -67.2648 176.2226 176.1087 54.4451 -62.0675 -59.2257 179.1106 62.598 64.3453 -176.3294 -57.4668 -56.486 62.8393 -178.2981 179.4832 -61.1914 57.6711 -52.9238 -175.7391 67.7187 -174.6698 62.5149 -54.0273 60.5436 -62.2717 -178.8139 -64.4699 57.4711 176.2119 56.1401 178.081 -63.1782 -179.9609 -58.0199 60.7209 1.9884 179.8337 -175.8625 1.9828 3.9065 -175.667 -178.3394 2.0872 0.823 179.1004 -178.5593 -0.2819 174.5578 -1.6253 -7.9539 175.863 178.667 0.308 1.2507 -177.1083 1.8574 -178.5573 178.2021 -2.2125 178.3921 -3.3046 0.3152 178.6184 -170.7 8.5288 7.4218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 50 50 50 1.00e+00 60 F 0.000000 4.734003 0.000000 6.035246 5.054311 0.000000 7.487615 7.790843 2.859820 0.000000 6.831059 8.497106 4.298160 2.253814 0.000000 2.847784 5.547910 4.122751 4.821453 4.029344 0.000000 2.703229 2.852536 6.475199 8.708992 8.674555 4.879118 0.000000 5.219703 4.143896 8.756757 11.185420 11.312663 7.496536 2.853611 0.000000 5.529755 2.660166 2.617190 5.469814 6.649924 4.885582 4.847722 6.665669 0.000000 2.630627 6.464155 5.573771 6.000994 4.780996 1.459174 5.167861 7.648106 6.202743 0.000000 2.900084 6.745823 6.396956 6.933344 5.805523 2.560644 5.248348 7.321626 6.753230 1.502517 0.000000 3.949241 7.694865 6.334723 6.241239 4.749999 2.555255 6.449817 8.721187 7.252064 1.506455 1.507879 0.000000 2.405196 4.149664 3.673094 5.203087 4.963841 1.399381 3.732100 6.362617 3.733794 2.508111 3.259398 3.749519 0.000000 4.250390 4.210498 8.172864 10.389178 10.353149 6.468831 2.479895 1.524847 6.384741 6.488402 5.980859 7.427574 5.473320 0.000000 5.184698 3.010277 7.909767 10.489448 10.811497 7.208362 2.493952 1.524804 5.657657 7.610693 7.560277 8.831876 5.935825 2.563728 0.000000 2.834059 4.025479 7.479975 9.534760 9.300540 5.324900 1.457680 2.474770 5.983086 5.267617 4.964951 6.348071 4.404134 1.535249 2.940398 0.000000 4.037894 2.794678 7.183300 9.617727 9.765375 6.144029 1.455105 2.470209 5.216783 6.526898 6.692743 7.859962 4.920368 2.923399 1.535346 2.433649 0.000000 2.347866 2.387743 5.097905 7.319863 7.382610 3.748892 1.400195 4.021368 3.691058 4.338942 4.613147 5.644641 2.466343 3.445658 3.479606 2.487830 2.506617 0.000000 4.192417 6.315407 3.586386 3.589934 2.677340 1.363662 6.084299 8.713069 5.076320 2.421029 3.527553 2.975355 2.384163 7.720785 8.318112 6.633133 7.268826 4.847753 0.000000 3.694969 3.660249 2.380350 4.467263 4.853997 2.429898 4.269177 6.741275 2.460470 3.789429 4.521480 4.864900 1.428463 6.034596 6.071666 5.185432 5.203340 2.870442 2.752864 0.000000 1.363342 3.636431 4.819175 6.587647 6.306508 2.452592 2.427496 5.116665 4.170250 2.943268 3.376702 4.292741 1.402637 4.256456 4.791794 3.059614 3.717305 1.403313 3.676149 2.443324 0.000000 4.160811 2.349808 2.844086 5.466694 6.181495 3.729180 3.761609 5.937086 1.371720 4.959464 5.516500 6.102444 2.457756 5.482107 5.073839 4.863099 4.396539 2.469585 4.183607 1.431224 2.800968 0.000000 5.084783 6.129479 2.389282 2.410417 2.375926 2.435860 6.512078 9.090872 4.373749 3.723357 4.730754 4.270027 2.862524 8.221921 8.518368 7.253085 7.550969 5.159620 1.365358 2.490726 4.258028 3.812348 0.000000 3.602780 1.369341 4.236179 6.785432 7.269958 4.180431 2.469325 4.574953 2.380030 5.121921 5.497125 6.367895 2.781478 4.230230 3.708063 3.649596 3.034755 1.396461 4.985982 2.431312 2.374268 1.396626 4.918820 0.000000 4.932139 4.876056 1.253701 3.004312 3.743281 2.869558 5.748644 8.200492 2.925802 4.321311 5.190732 5.128485 2.539274 7.481297 7.489370 6.650698 6.637101 4.351702 2.421491 1.484266 3.809036 2.526549 1.455267 3.792433 0.000000 5.070559 5.707340 9.424888 11.473064 11.270963 7.348664 3.843622 2.488706 7.777104 7.115587 6.340309 7.844191 6.543731 1.522343 3.881556 2.559938 4.316990 4.789263 8.633052 7.253425 5.351723 6.846028 9.267937 5.665132 8.663070 0.000000 6.531110 3.972679 8.977987 11.645737 12.070382 8.572488 3.851145 2.490985 6.597887 9.008478 9.031109 10.279177 7.277177 3.882854 1.522018 4.322715 2.560457 4.829666 9.642469 7.309404 6.158784 6.204291 9.768387 4.902181 8.673483 4.975057 0.000000 6.542697 7.539357 3.067935 1.254954 1.265525 3.781442 8.055186 10.629911 5.510776 4.854731 5.853161 5.073489 4.398817 9.751882 10.033561 8.791549 9.067983 6.700768 2.466731 3.971384 5.791104 5.193063 1.547458 6.390887 2.677109 10.769361 11.255244 0.000000 5.449351 4.915083 9.484187 11.851412 11.849178 7.953637 3.236997 1.026734 7.460871 7.976577 7.667217 9.069822 6.887881 2.098259 2.099997 2.727394 2.732610 4.561635 9.218201 7.389223 5.559336 6.660491 9.685622 5.274702 8.867448 2.661326 2.658496 11.232466 0.000000 6.128385 4.633114 9.329975 11.815752 12.045472 8.288254 3.787866 1.024645 7.133825 8.467330 8.046337 9.469778 7.139341 2.097064 2.096992 3.367494 3.363673 4.838941 9.474122 7.424133 5.960339 6.540898 9.795452 5.226377 8.849933 2.672286 2.683939 11.319132 1.633418 0.000000 6.007397 2.308488 3.501527 6.358639 7.585880 5.720961 4.886681 6.434146 1.009014 6.987547 7.521034 8.111132 4.482982 6.384854 5.278013 6.099670 4.969486 3.936129 5.996488 3.321621 4.683931 2.032370 5.323050 2.548569 3.879509 7.833387 6.030384 6.444974 7.223226 6.846778 0.000000 6.046963 3.660903 1.799999 4.638748 6.038562 4.929178 5.703425 7.656617 1.018479 6.337851 7.007102 7.301435 3.984441 7.315979 6.654933 6.833167 6.133508 4.461067 4.841030 2.572419 4.700196 2.001693 3.909335 3.251535 2.475952 8.680736 7.580684 4.838872 8.436824 8.141074 1.751328 0.000000 2.502603 6.741051 6.163627 6.609328 5.278799 2.139756 5.163506 7.711286 6.692364 1.085139 2.218837 2.222754 2.989979 6.650553 7.656240 5.285253 6.439113 4.505544 3.061469 4.317848 3.140512 5.402876 4.341288 5.427625 4.920724 7.273486 8.976905 5.436414 7.912495 8.601708 7.395991 6.859278 0.000000 3.153913 6.275915 6.044093 6.789073 5.961564 2.737996 5.060421 6.944907 6.246581 2.219768 1.085409 2.222705 3.141603 5.557509 7.201458 4.758782 6.509375 4.357737 3.661670 4.214676 3.298050 5.091883 4.657365 5.093979 4.921302 5.935018 8.709083 5.831253 7.412460 7.577023 7.021909 6.539509 3.102021 0.000000 2.920603 7.144457 7.355589 7.981190 6.783661 3.444242 5.253429 7.120565 7.494799 2.220570 1.084773 2.250147 3.992316 5.761997 7.527822 4.729331 6.672862 4.897216 4.505024 5.337318 3.761225 6.204056 5.738448 5.968537 6.144443 5.923214 8.969842 6.880358 7.343173 7.857069 8.185712 7.840304 2.496205 1.828538 0.000000 4.554029 8.624632 7.263050 6.939733 5.197664 3.434319 7.177587 9.431292 8.250778 2.219404 2.245880 1.085049 4.666093 8.139558 9.600217 7.000576 8.569218 6.479872 3.762689 5.828142 5.108053 7.076807 5.084364 7.294747 6.054009 8.452213 11.022364 5.728194 9.690124 10.208783 9.095005 8.285264 2.493441 3.124636 2.570868 0.000000 4.685398 7.896472 5.956522 5.586446 4.150931 2.750409 7.004420 9.251284 7.132995 2.237013 2.225335 1.084668 3.963917 7.945422 9.306593 6.977028 8.410095 6.057960 2.754663 4.827609 4.760254 6.119281 3.872799 6.579621 4.834457 8.403096 10.772196 4.480394 9.694544 9.943569 8.056491 7.073879 3.116650 2.499609 3.124497 1.825010 0.000000 4.451467 3.729524 7.565625 9.837909 9.971451 6.253502 2.728972 2.090945 5.728132 6.442162 5.913653 7.321868 5.199631 1.093173 2.753611 2.163396 3.263128 3.304096 7.413366 5.574943 4.167053 4.945815 7.788103 3.803166 6.963489 2.166910 4.140353 9.289660 2.946541 2.373319 5.754901 6.658341 6.767968 5.318588 5.868173 8.136777 7.699565 0.000000 5.340191 2.351334 7.299722 9.952667 10.446475 7.009050 2.752718 2.090646 4.938910 7.555391 7.480431 8.719985 5.684828 2.760391 1.090783 3.295067 2.158459 3.351625 8.030201 5.626557 4.711425 4.514014 8.104634 3.242522 6.984062 4.138002 2.167513 9.589334 2.946417 2.368986 4.542849 5.955506 7.745366 6.989955 7.578685 9.573265 9.074965 2.499763 0.000000 3.135068 4.867022 8.319522 10.284060 9.894423 5.888506 2.100285 2.762190 6.888794 5.646134 5.379444 6.734567 5.091115 2.164121 3.353009 1.099401 2.726501 3.278478 7.228762 5.989164 3.701110 5.736550 7.949782 4.516006 7.441811 2.764680 4.500313 9.474042 2.588234 3.694825 6.969748 7.720411 5.467417 5.360742 4.959058 7.247709 7.485483 3.067587 3.980689 0.000000 2.284095 4.466794 7.197867 9.024664 8.641789 4.641854 2.099976 3.416233 6.019432 4.434057 3.955902 5.387490 3.911611 2.142827 3.923417 1.087988 3.371611 2.583220 5.970127 4.866390 2.678330 4.812428 6.706356 3.811646 6.265285 2.803243 5.361325 8.214382 3.718812 4.198175 6.308606 6.782011 4.554923 3.733153 3.708132 6.043909 6.014378 2.487539 4.096097 1.760591 0.000000 4.406662 2.361568 6.663057 9.177791 9.483156 6.140178 2.098145 3.416000 4.642741 6.721667 7.091237 8.121144 4.857161 3.908451 2.147987 3.372792 1.088470 2.617613 7.130630 4.903061 3.852371 3.972931 7.251666 2.739456 6.244179 5.355307 2.813290 8.717632 3.727154 4.200072 4.285786 5.520568 6.630221 6.920099 7.200117 8.859609 8.608349 4.064279 2.486185 3.712761 4.186126 0.000000 4.285346 3.859159 8.036630 10.358292 10.343859 6.660415 2.084773 2.754489 6.200535 6.873878 7.059599 8.223801 5.553927 3.332796 2.158966 2.707843 1.100582 3.283353 7.832633 5.998188 4.273489 5.323061 8.226924 4.006245 7.422615 4.496604 2.755249 9.735289 2.589714 3.690656 5.956685 7.076445 6.623825 7.015471 6.899083 8.823905 8.882802 3.950705 3.059939 2.536584 3.695841 1.762753 0.000000 4.791139 7.370511 4.476059 3.815954 2.248331 2.077629 6.944524 9.570447 6.144100 2.543487 3.632025 2.643933 3.340176 8.511554 9.256656 7.379492 8.170823 5.781621 1.081851 3.834118 4.518370 5.264428 2.100011 6.028137 3.399606 9.314913 10.596201 2.575257 10.026704 10.347327 7.069388 5.860929 3.101927 3.952921 4.569030 3.207493 2.334927 8.254884 9.014067 7.896026 6.640611 8.077859 8.662869 0.000000 5.263441 6.333950 10.111174 12.111689 11.777300 7.781143 4.144618 2.785652 8.498528 7.417288 6.688687 8.177504 7.037501 2.177250 4.208385 2.809408 4.497960 5.255975 9.111613 7.858006 5.757399 7.499299 9.833490 6.266618 9.293305 1.094434 5.131369 11.343630 2.532054 3.080607 8.531741 9.400108 7.424707 6.445400 6.129360 8.676148 8.845739 3.083976 4.706265 2.564508 3.151130 5.582435 4.406210 9.742958 0.000000 4.832839 6.060668 9.243650 11.094573 10.777339 6.914671 4.172061 3.434483 7.842111 6.565477 5.619508 7.125092 6.268447 2.143213 4.692453 2.818049 4.943906 4.883645 8.178886 7.072268 5.190267 6.850805 8.890314 5.811008 8.413611 1.092709 5.917709 10.346664 3.678877 3.657261 8.032887 8.678934 6.807562 5.178244 5.176260 7.713915 7.656052 2.495962 4.819690 3.122772 2.621528 5.940957 5.189141 8.784629 1.770886 0.000000 6.083081 6.119128 10.022639 12.157233 12.081675 8.234043 4.647448 2.726703 8.235117 8.071956 7.248189 8.750740 7.377400 2.174170 4.171777 3.509510 4.932481 5.563603 9.477978 7.961485 6.240625 7.437338 10.033141 6.263704 9.348605 1.093607 5.085367 11.522730 2.977165 2.478378 8.222192 9.165757 8.293398 6.745541 6.874315 9.393508 9.239875 2.510323 4.317182 3.768865 3.803585 5.932219 5.169426 10.190276 1.779260 1.767116 0.000000 6.690323 4.792808 9.676615 12.264473 12.542194 8.950476 4.141296 2.791318 7.405709 9.262697 9.304622 10.557889 7.722019 4.207309 2.178526 4.490308 2.809453 5.281891 10.074381 7.897964 6.513581 6.897080 10.300400 5.563757 9.290221 5.135784 1.094506 11.799330 2.533748 3.099922 6.874250 8.366447 9.110984 9.091612 9.137819 11.219156 11.142481 4.706894 3.084660 4.396764 5.574576 3.158896 2.553318 10.979361 5.056409 6.125272 5.319337 0.000000 7.346743 4.565621 9.619863 12.333790 12.840090 9.348798 4.659998 2.730964 7.151924 9.783904 9.690333 10.987824 8.043473 4.181133 2.174887 4.944311 3.510433 5.607927 10.413595 8.025140 6.951581 6.867336 10.508097 5.598593 9.371776 5.086994 1.093527 11.989448 2.970274 2.493614 6.550147 8.151094 9.822706 9.281919 9.622061 11.759329 11.439696 4.334139 2.515438 5.173945 5.944889 3.814166 3.759182 11.379786 5.309297 6.071964 4.959445 1.779097 0.000000 6.823192 3.708606 8.611777 11.336257 11.901968 8.628954 4.183758 3.435700 6.187226 9.211560 9.387377 10.540539 7.290659 4.692352 2.142304 4.953702 2.820607 4.938359 9.597702 7.149544 6.297023 5.954891 9.594188 4.767892 8.426839 5.916633 1.092890 11.030188 3.678103 3.665232 5.505873 7.129071 9.178037 9.073211 9.425270 11.311726 10.986520 4.816999 2.493774 5.198636 5.952144 2.634555 3.117310 10.585665 6.123328 6.797662 6.066042 1.770697 1.765957 0.000000 0.3305803 0.1038414 0.0834069 1 -1381.62962743 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 3.64D+02 9.71D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 8.84D+01 1.23D+00. 150 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 6.37D-01 7.08D-02. 150 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 2.67D-03 5.27D-03. 150 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 6.10D-06 2.22D-04. 104 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 7.04D-09 5.22D-06. 23 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 7.05D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 7.80D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 880 with 153 vectors. Isotropic polarizability for W= 0.000000 326.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT17299.100S 2018-04-16T13:58:15.000 -14.47077 -14.40021 -14.37033 -14.33180 -10.27105 -10.26935 -10.26718 -10.26667 -10.25569 -10.25306 -10.25287 -10.24459 -10.24301 -10.24292 -10.24185 -10.23587 -10.22594 -10.20358 -10.20283 -10.20260 -10.19684 -10.19444 -10.16825 -1.22616 -1.22345 -1.02912 -1.00430 -0.98886 -0.98042 -0.96294 -0.91894 -0.89288 -0.86670 -0.84414 -0.83612 -0.78786 -0.77798 -0.75991 -0.73395 -0.72628 -0.69821 -0.65865 -0.65434 -0.64054 -0.63846 -0.62609 -0.60638 -0.59437 -0.58905 -0.56737 -0.56127 -0.54504 -0.53054 -0.52615 -0.52238 -0.51008 -0.50291 -0.49807 -0.49403 -0.48166 -0.47609 -0.47078 -0.46629 -0.45835 -0.45231 -0.44755 -0.43657 -0.43336 -0.43114 -0.42411 -0.41963 -0.40761 -0.40706 -0.40444 -0.40092 -0.39191 -0.38609 -0.38457 -0.37923 -0.37826 -0.37325 -0.37173 -0.37076 -0.36824 -0.36504 -0.35575 -0.34332 -0.31854 -0.30644 -0.30207 -0.27322 -0.23993 -0.22932 -0.21606 -0.20980 -0.20391 -0.19028 -0.18773 -0.03464 -0.01675 0.02387 0.03394 0.05681 0.06844 0.07229 0.08516 0.08920 0.10015 0.10502 0.11034 0.11439 0.12277 0.12489 0.12652 0.13327 0.13922 0.14135 0.14508 0.14861 0.15143 0.15517 0.15882 0.16425 0.17391 0.17776 0.18170 0.18781 0.19456 0.19876 0.20215 0.20331 0.20536 0.21300 0.22132 0.22810 0.23494 0.24265 0.24570 0.25348 0.25666 0.26278 0.27633 0.28446 0.30297 0.31509 0.32849 0.33597 0.37106 0.38215 0.38881 0.39506 0.41780 0.44369 0.44611 0.45382 0.46011 0.47188 0.48034 0.48425 0.49108 0.49502 0.49555 0.50321 0.50756 0.51214 0.53063 0.53542 0.54272 0.54825 0.55073 0.55231 0.56475 0.57074 0.57249 0.57974 0.58602 0.59266 0.59895 0.60753 0.60868 0.61415 0.62018 0.62725 0.63228 0.63574 0.64106 0.64505 0.65050 0.65802 0.66220 0.66715 0.67477 0.68495 0.68771 0.69481 0.70545 0.71407 0.72472 0.74222 0.74781 0.75648 0.76156 0.76950 0.77279 0.77596 0.78519 0.79693 0.79956 0.81102 0.81899 0.82669 0.83465 0.83934 0.84232 0.84687 0.84886 0.85590 0.85858 0.86344 0.86885 0.86965 0.87097 0.87636 0.88060 0.88841 0.89484 0.90106 0.91037 0.91398 0.92178 0.92552 0.93032 0.93271 0.93781 0.94847 0.95859 0.96126 0.96542 0.98057 0.98615 1.00479 1.00646 1.02383 1.02798 1.04185 1.05191 1.06652 1.07213 1.08243 1.11137 1.11488 1.12248 1.14115 1.15119 1.16447 1.16573 1.17585 1.19508 1.20449 1.20729 1.22763 1.23774 1.23822 1.25736 1.27401 1.28437 1.28919 1.29125 1.30285 1.31780 1.32441 1.33249 1.34324 1.34914 1.36767 1.37426 1.38472 1.39751 1.39974 1.41495 1.41904 1.42373 1.43733 1.45012 1.45930 1.46661 1.48236 1.48936 1.49504 1.50462 1.51478 1.51768 1.54247 1.55751 1.56765 1.56954 1.58545 1.59479 1.60744 1.62171 1.62375 1.64955 1.66303 1.67261 1.69915 1.70417 1.70930 1.71763 1.72476 1.72763 1.73510 1.73849 1.74778 1.75054 1.76694 1.77090 1.78486 1.78917 1.79524 1.80469 1.81020 1.81461 1.81877 1.82467 1.82937 1.83753 1.84716 1.85277 1.85414 1.86296 1.86616 1.87893 1.88123 1.88893 1.89483 1.90870 1.91224 1.91748 1.92416 1.93856 1.94815 1.95053 1.95843 1.96244 1.96450 1.97890 2.00037 2.01034 2.01524 2.02373 2.02521 2.02683 2.03895 2.04151 2.05019 2.05342 2.05971 2.06632 2.07614 2.07996 2.08334 2.09717 2.10788 2.11668 2.11764 2.12553 2.13701 2.14323 2.15420 2.16372 2.17081 2.17452 2.18289 2.19372 2.19981 2.20986 2.22051 2.22737 2.23107 2.23944 2.24020 2.24706 2.25340 2.27002 2.28183 2.28395 2.28656 2.29919 2.30776 2.31294 2.32380 2.32566 2.33752 2.34449 2.35560 2.35870 2.39026 2.39401 2.40827 2.42104 2.42469 2.42641 2.44934 2.45234 2.46543 2.46987 2.47330 2.47847 2.48189 2.48913 2.51110 2.51648 2.52304 2.54191 2.55112 2.55496 2.56885 2.57264 2.57862 2.59215 2.60590 2.62469 2.62982 2.64551 2.65158 2.66488 2.66709 2.67308 2.68783 2.69482 2.70462 2.71050 2.72020 2.72348 2.72805 2.73159 2.75237 2.76166 2.76633 2.76971 2.77869 2.78319 2.80416 2.81074 2.82494 2.83149 2.83487 2.85223 2.85807 2.86471 2.87619 2.89521 2.90722 2.91847 2.92062 2.93728 2.94791 2.95292 2.95501 2.96329 2.96946 2.97497 2.99090 3.00006 3.02569 3.05384 3.08675 3.11719 3.13179 3.14236 3.15978 3.16919 3.19509 3.22830 3.23145 3.24864 3.26966 3.28934 3.29438 3.29697 3.32511 3.34384 3.36454 3.38496 3.38640 3.41711 3.43053 3.46880 3.47587 3.48010 3.49143 3.50367 3.51693 3.54546 3.56618 3.58488 3.64873 3.91329 4.02325 4.07009 4.10536 4.12310 4.12441 4.15164 4.19429 4.23287 4.24640 4.31066 4.38851 4.40623 4.43513 4.46443 4.47957 4.50573 4.53513 4.56559 4.58077 4.62433 4.66893 4.68611 4.74394 4.77040 4.90431 5.79387 6.31452 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 46 47 48 49 50 F F O O O N N N N C 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 H H H -0.305503 -0.313887 -0.610583 -0.647850 -0.669335 -0.569920 -0.521021 -0.487599 -0.684445 0.046863 -0.219669 -0.249683 0.266920 0.013562 0.013213 -0.060079 -0.051620 0.210237 0.101963 -0.017511 0.280734 0.187201 -0.085685 0.267777 0.357691 -0.342953 -0.343916 0.476127 0.356268 0.369463 0.273704 0.296463 0.141218 0.134002 0.130117 0.135129 0.137898 0.178274 0.174682 0.139507 0.163425 0.162250 0.140474 0.136833 0.143602 0.156809 0.145404 0.142741 0.144704 0.156004 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F O O O N N N N C C C C C C C C C C C C C C C C C C C -0.305503 -0.313887 -0.610583 -0.647850 -0.669335 -0.569920 -0.521021 0.238131 -0.114278 0.188081 0.044450 0.023344 0.266920 0.191836 0.187895 0.242853 0.251104 0.210237 0.238796 -0.017511 0.280734 0.187201 -0.085685 0.267777 0.357691 0.102862 0.099534 0.476127 -0.00000 424.948 -8.888 370.318 10.363 -19.723 184.710 447.196 -19.497 461.597 15.938 -45.222 222.747 -5.1322 0.0005 0.0011 0.0011 7.6388 11.3539 25.9257 35.8487 43.8797 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6033 35.3752 43.7521 57.0464 62.3967 75.9293 89.7264 97.6299 130.1094 138.8806 153.5135 160.6308 166.7606 196.3780 201.1655 221.0704 235.9566 249.9139 256.4532 258.2349 267.7392 297.7290 315.7919 334.5676 341.8085 350.7011 356.5700 360.9514 381.1693 389.7934 403.8237 416.5672 427.5076 446.6052 451.7595 461.0810 474.0238 483.8795 489.1824 505.8502 520.8934 546.2124 617.8341 624.1840 628.9794 643.2276 664.0039 688.4845 734.5932 745.9870 764.4184 784.9881 800.3694 824.2106 834.0742 838.5963 843.1788 859.7294 870.9741 904.6197 909.3879 931.0345 946.3842 957.0504 970.0189 981.1375 990.9617 998.9622 1037.0150 1040.0808 1068.4350 1091.2651 1092.1255 1101.0302 1122.2970 1127.9606 1135.9845 1145.2777 1172.4962 1191.1716 1196.9755 1198.4850 1200.6500 1225.0917 1232.9802 1252.0976 1271.8454 1299.5097 1314.6033 1324.1481 1336.2871 1347.9689 1357.0328 1366.2100 1369.8981 1384.0886 1394.9427 1417.4404 1421.9446 1423.6371 1426.0085 1429.5061 1433.6494 1441.5894 1457.2998 1470.2300 1472.6421 1485.4565 1488.3567 1499.3947 1500.9921 1504.8159 1509.5456 1516.4330 1534.1130 1552.5867 1607.0652 1631.2606 1644.7007 1657.5688 1666.7974 1708.8943 3013.1788 3023.4217 3056.9960 3058.7095 3111.7436 3129.1018 3134.3599 3142.2451 3144.8225 3146.0354 3150.9826 3155.5022 3169.6916 3176.7189 3179.2620 3234.5655 3245.0610 3249.3183 3420.1551 3438.7487 3486.9446 3671.5604 4.9871 4.3118 8.4539 6.2555 4.6987 8.4329 3.2834 5.0044 6.6849 3.6498 5.8235 5.4129 2.0507 6.8340 4.0216 1.1792 1.3962 2.8032 3.4684 3.2203 3.1840 7.8195 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