Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 28-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (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 339.21270319999974 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.702,-2.91,.316;6.781,.652,-.147;-3.301,-2.418,.216;-5.596,-1.397,-.563;-5.966,.663,.359;2.741,-.395,.008;-1.84,1.368,-.2;.475,.505,-.133;-1.322,2.747,-.228;1.051,1.884,-.314;.026,2.814,-.949;-.919,.301,-.085;1.353,-.581,.015;3.396,-.14,1.299;3.552,-1.063,-1.016;4.713,.602,1.094;4.873,-.324,-1.22;5.613,-.122,.097;-1.393,-1.021,.068;.862,-1.874,.179;-1.263,3.315,1.194;-3.197,1.096,-.179;-.51,-2.099,.2;-2.857,-1.284,.089;-3.757,-.112,-.053;-5.217,-.208,-.049;-2.017,3.376,-.801;1.371,2.273,.659;1.929,1.859,-.97;.41,3.841,-.953;-.118,2.527,-1.999;3.576,-1.094,1.811;2.753,.463,1.951;3.015,-1.09,-1.972;3.754,-2.099,-.719;4.515,1.621,.736;5.235,.72,2.052;5.505,-.874,-1.927;4.683,.652,-1.687;5.926,-1.087,.512;-.853,4.33,1.189;-2.265,3.361,1.633;-.648,2.7,1.859;-3.802,1.993,-.276;-.872,-3.116,.322;7.331,.161,-.781; g16 /usr/local/g16/l1.exe "/home/sgervasoni/levonadifloxacin_-1/geom/Gau-1427335.inp" -scrdir="/home/sgervasoni/levonadifloxacin_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 25 20 18 46 24 26 26 13 14 15 9 12 22 10 12 13 11 21 27 11 28 29 30 31 19 20 16 32 33 17 34 35 18 36 37 18 38 39 40 23 24 23 41 42 43 25 44 45 25 26 1.3408 1.4223 0.9724 1.2244 1.3497 1.2191 1.4004 1.4699 1.4671 1.4733 1.4142 1.3842 1.5054 1.4097 1.4043 1.5302 1.5324 1.0986 1.5227 1.0957 1.0963 1.0964 1.098 1.4127 1.3928 1.5255 1.0976 1.0964 1.5273 1.0968 1.0965 1.5258 1.0981 1.0973 1.5241 1.0963 1.0985 1.0961 1.3997 1.4876 1.3905 1.0947 1.0949 1.0948 1.3374 1.0863 1.0864 1.4845 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|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 18 13 13 14 9 9 12 10 10 12 7 7 7 11 11 21 8 8 8 11 11 28 9 9 9 10 10 30 7 7 8 6 6 8 6 6 6 16 16 32 6 6 6 17 17 34 14 14 14 18 18 36 15 15 15 18 18 38 2 2 2 16 16 17 12 12 23 1 1 13 9 9 9 41 41 42 7 7 25 19 19 20 3 3 19 22 22 24 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 14 15 15 12 22 22 12 13 13 11 21 27 21 27 27 11 28 29 28 29 29 10 30 31 30 31 31 8 19 19 8 20 20 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 18 38 39 38 39 39 16 17 40 17 40 40 23 24 24 13 23 23 41 42 43 42 43 43 25 44 44 20 45 45 19 25 25 24 26 26 5 25 25 107.5516 117.406 119.3988 116.4655 118.6041 121.9311 119.2735 120.9998 118.8059 120.1825 111.0793 110.0494 108.8667 112.7741 106.6467 107.2252 110.6126 109.2815 110.9466 110.4927 107.6675 107.7934 111.7006 110.5642 108.8814 109.7449 109.1123 106.6946 122.1448 119.758 118.0931 121.0924 118.2485 120.6585 110.5518 109.3896 110.8764 110.1136 108.5848 107.2658 110.5496 110.4208 110.0578 108.5991 109.5114 107.6391 111.4841 109.8478 110.2226 109.491 109.9304 105.7009 111.6323 109.9995 109.6983 110.1128 109.4856 105.7413 109.7714 108.821 108.0328 109.9454 109.8029 110.4342 121.2822 119.8134 118.9044 120.5642 119.4459 119.9899 110.7238 110.6342 112.1516 107.796 108.2535 107.1051 126.1158 112.4819 121.4021 119.7628 121.4233 118.8137 121.4715 121.417 117.1114 117.9204 118.5109 123.5658 125.7582 109.6922 124.5495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 46 46 46 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 12 12 12 22 22 22 9 9 22 22 9 9 12 12 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 21 21 21 27 27 27 7 7 7 11 11 11 27 27 27 8 8 8 28 28 28 29 29 29 7 7 8 8 6 6 8 8 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 12 12 24 24 12 12 23 23 1 1 13 13 7 7 44 44 3 3 19 19 22 22 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 22 22 22 22 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 16 17 40 8 20 8 20 16 32 33 16 32 33 17 34 35 17 34 35 11 21 27 11 21 27 8 19 8 19 25 44 25 44 11 28 29 11 28 29 7 19 7 19 6 20 6 20 10 30 31 10 30 31 10 30 31 41 42 43 41 42 43 41 42 43 9 30 31 9 30 31 9 30 31 23 24 23 24 1 23 1 23 18 36 37 18 36 37 18 36 37 18 38 39 18 38 39 18 38 39 2 17 40 2 17 40 2 17 40 2 16 40 2 16 40 2 16 40 20 45 20 45 3 25 3 25 19 45 19 45 24 26 24 26 22 26 22 26 4 5 4 5 179.7654 -59.8709 60.0542 89.9465 -89.7703 -119.7875 60.4957 -155.9942 82.587 -35.5117 52.867 -68.5519 173.3495 156.8052 36.6047 -82.0908 -52.6573 -172.8578 68.4467 34.5702 -91.0419 151.7101 -150.4949 83.8931 -33.3549 -6.5616 174.1915 178.366 -0.8808 -174.6817 5.1665 0.2203 -179.9315 -21.9033 99.9564 -141.3212 159.3465 -78.7938 39.9287 -0.137 179.1218 178.5961 -2.1451 0.5704 -179.7197 -178.1903 1.5197 -56.7075 -179.2311 63.8595 67.3697 -55.154 -172.0634 -175.1951 62.2813 -54.6281 178.4135 -62.1381 57.3757 53.7713 173.2196 -67.2666 -63.3222 56.1262 175.64 49.5678 172.5588 -70.8642 -71.577 51.4141 167.991 170.9442 -66.0648 50.5122 -179.2621 0.8097 1.4608 -178.4675 -0.4889 179.5913 179.793 -0.1267 -53.2004 68.3527 -175.5704 67.7893 -170.6575 -54.5807 -175.0422 -53.489 62.5878 52.9474 175.4952 -68.5951 174.2332 -63.219 52.6907 -68.4803 54.0674 169.9771 175.4159 55.7369 -65.9599 53.6559 -66.0232 172.2801 -62.0462 178.2748 56.578 -175.8623 -55.6061 65.7134 61.6548 -178.089 -56.7695 -54.1967 66.0595 -172.6211 -0.1095 179.7371 179.8194 -0.3341 179.7829 -0.1179 -0.147 179.9522 179.504 -0.3466 -0.5753 179.5741 0.4826 179.8909 -179.3531 0.0552 179.5858 0.2099 -0.5134 -179.8893 150.01 -29.9269 -30.6175 149.4456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 28 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00133 0.00284 0.00350 0.00592 0.00649 0.00685 0.00725 0.01043 0.01254 0.01325 0.01419 0.01481 0.01601 0.01692 0.01748 0.02052 0.02078 0.02144 0.02266 0.02343 0.02412 0.02476 0.02694 0.03113 0.03338 0.03578 0.04158 0.04397 0.04452 0.04533 0.04779 0.04879 0.05020 0.05086 0.05449 0.05461 0.05641 0.05673 0.05955 0.05971 0.06171 0.06207 0.06428 0.07776 0.07995 0.08063 0.08084 0.08206 0.08808 0.08950 0.08995 0.09434 0.09584 0.11144 0.12434 0.12906 0.13764 0.14386 0.14452 0.15349 0.15984 0.15993 0.16007 0.16055 0.16456 0.16910 0.17007 0.20002 0.20212 0.21389 0.22275 0.23393 0.24146 0.24597 0.24882 0.24921 0.25084 0.25412 0.26626 0.28018 0.28288 0.28442 0.28768 0.28921 0.29068 0.29237 0.29451 0.30146 0.31081 0.31521 0.32802 0.32939 0.33822 0.33848 0.33900 0.33901 0.33969 0.33991 0.34043 0.34068 0.34089 0.34095 0.34107 0.34136 0.34167 0.34252 0.34257 0.34277 0.34461 0.34735 0.35222 0.35275 0.36212 0.37960 0.38844 0.40133 0.41192 0.42200 0.43212 0.44491 0.44628 0.45963 0.46294 0.47035 0.52916 0.53609 0.55393 0.57417 0.66203 0.90525 0.94249 -1.09549085e-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 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 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 D141 D142 2.57058 2.70065 1.82809 2.35271 2.37435 2.39219 2.68475 2.78042 2.77662 2.80518 2.63705 2.56765 2.85416 2.68244 2.65463 2.89200 2.89913 2.06686 2.89140 2.07531 2.06609 2.06724 2.07092 2.67081 2.66785 2.89464 2.08839 2.06520 2.89659 2.06654 2.07986 2.88576 2.07224 2.07031 2.89597 2.07362 2.07180 2.08507 2.65128 2.81596 2.59429 2.06807 2.06674 2.06647 2.59315 2.04963 2.04752 2.75009 2.91560 1.87529 2.01840 2.06314 1.96735 2.11843 2.07436 2.08903 2.09704 2.10005 2.08566 1.90124 1.93388 1.84395 1.98793 1.89645 1.89452 1.94544 1.92239 1.89653 1.91398 1.94057 1.84218 1.94241 1.90434 1.89806 1.92881 1.91612 1.87250 2.11226 2.05722 2.11340 2.08233 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-1.21786 -1.24906 0.86972 2.93181 3.00350 -1.16090 0.90118 -3.14144 -0.00391 0.02646 -3.11919 0.04889 -3.10517 -3.09690 0.03223 -0.95266 1.14043 -3.08073 1.18391 -3.00618 -0.94416 -3.05048 -0.95739 1.10463 1.00756 3.12844 -1.09045 3.08840 -1.07390 0.99039 -1.13995 0.98094 3.04523 3.07185 0.93091 -1.13836 0.96896 -1.17197 3.04194 -1.08506 3.05719 0.98792 -3.05304 -0.96162 1.10879 1.11708 -3.07469 -1.00427 -0.94323 1.14818 -3.06458 -0.00331 3.11323 -3.14104 -0.02449 -3.08473 0.04825 0.05282 -3.09739 3.10261 -0.01334 -0.02654 3.14070 0.04230 -3.08786 -3.10015 0.05288 3.06771 -0.08656 -0.06455 3.06436 2.88654 -0.23041 -0.24264 2.92360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000041 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.101655e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 25 20 18 46 24 26 26 13 14 15 9 12 22 10 12 13 11 21 27 11 28 29 30 31 19 20 16 32 33 17 34 35 18 36 37 18 38 39 40 23 24 23 41 42 43 25 44 45 25 26 1.3603 1.4291 0.9674 1.245 1.2565 1.2659 1.4207 1.4713 1.4693 1.4844 1.3955 1.3587 1.5104 1.4195 1.4048 1.5304 1.5342 1.0937 1.5301 1.0982 1.0933 1.0939 1.0959 1.4133 1.4118 1.5318 1.1051 1.0929 1.5328 1.0936 1.1006 1.5271 1.0966 1.0956 1.5325 1.0973 1.0964 1.1034 1.403 1.4901 1.3728 1.0944 1.0937 1.0935 1.3722 1.0846 1.0835 1.4553 1.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 13 13 14 9 9 12 10 10 12 7 7 7 11 11 21 8 8 8 11 11 28 9 9 9 10 10 30 7 7 8 6 6 8 6 6 6 16 16 32 6 6 6 17 17 34 14 14 14 18 18 36 15 15 15 18 18 38 2 2 2 16 16 17 12 12 23 1 1 13 9 9 9 41 41 42 7 7 25 19 19 20 3 3 19 22 22 24 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 14 15 15 12 22 22 12 13 13 11 21 27 21 27 27 11 28 29 28 29 29 10 30 31 30 31 31 8 19 19 8 20 20 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 18 38 39 38 39 39 16 17 40 17 40 40 23 24 24 13 23 23 41 42 43 42 43 43 25 44 44 20 45 45 19 25 25 24 26 26 5 25 25 107.4463 115.6455 118.2094 112.7209 121.3768 118.8522 119.6926 120.1518 120.324 119.4994 108.933 110.803 105.6505 113.8998 108.6588 108.5478 111.4656 110.145 108.6631 109.6629 111.1867 105.549 111.2918 109.1104 108.751 110.5126 109.7857 107.2865 121.0237 117.8702 121.0886 119.3088 122.7886 117.9021 110.5722 110.7151 108.7956 109.7392 110.0135 106.9318 109.3574 108.4711 112.1118 110.3229 109.2482 107.3077 111.1172 109.5091 109.8208 108.5621 109.9968 107.7612 110.6213 109.3964 109.9474 110.1536 108.8135 107.8614 107.511 112.268 109.8641 110.2303 108.5067 108.3989 118.5907 122.9671 118.4418 118.6058 118.4202 122.9702 109.908 110.5344 111.7602 108.1971 108.3506 107.9857 126.5154 115.9198 117.5648 119.9134 118.8682 121.2025 119.171 126.2421 114.5847 118.2649 115.9368 125.7947 126.8153 117.8403 115.3271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 46 46 46 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 12 12 12 22 22 22 9 9 22 22 9 9 12 12 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 21 21 21 27 27 27 7 7 7 11 11 11 27 27 27 8 8 8 28 28 28 29 29 29 7 7 8 8 6 6 8 8 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 12 12 24 24 12 12 23 23 1 1 13 13 7 7 44 44 3 3 19 19 22 22 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 22 22 22 22 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 16 17 40 8 20 8 20 16 32 33 16 32 33 17 34 35 17 34 35 11 21 27 11 21 27 8 19 8 19 25 44 25 44 11 28 29 11 28 29 7 19 7 19 6 20 6 20 10 30 31 10 30 31 10 30 31 41 42 43 41 42 43 41 42 43 9 30 31 9 30 31 9 30 31 23 24 23 24 1 23 1 23 18 36 37 18 36 37 18 36 37 18 38 39 18 38 39 18 38 39 2 17 40 2 17 40 2 17 40 2 16 40 2 16 40 2 16 40 20 45 20 45 3 25 3 25 19 45 19 45 24 26 24 26 22 26 22 26 4 5 4 177.9562 -60.6436 60.0591 84.7128 -95.5307 -137.2377 42.5189 -160.8988 77.2569 -39.976 58.7924 -63.0519 179.7152 160.6112 40.2489 -78.0636 -60.1823 179.4554 61.1429 35.1589 -90.8919 151.7328 -148.0702 85.8791 -31.4963 -6.1872 175.3193 177.0685 -1.4249 -176.4924 3.5562 0.3341 -179.6173 -21.3821 100.5809 -144.2506 156.7953 -81.2417 33.9268 -1.4243 177.0205 -179.6167 -1.1719 1.1066 -178.6618 179.2959 -0.4726 -56.8547 -179.0665 64.2072 67.3871 -54.8246 -171.551 -171.4906 66.2977 -50.4287 -178.1804 -58.8187 61.4823 58.5898 177.9514 -61.7475 -62.5943 56.7673 177.0684 50.6759 172.0731 -69.7782 -71.5653 49.8319 167.9805 172.0882 -66.5146 51.6341 -179.9916 -0.2239 1.516 -178.7163 2.8011 -177.9132 -177.4391 1.8466 -54.5836 65.3416 -176.513 67.8333 -172.2416 -54.0962 -174.7798 -54.8546 63.2908 57.7289 179.2467 -62.4781 176.9525 -61.5297 56.7454 -65.314 56.2038 174.479 176.0039 53.3372 -65.2231 55.5175 -67.1493 174.2905 -62.1692 175.1641 56.6038 -174.9263 -55.0969 63.5293 64.0038 -176.1669 -57.5407 -54.0433 65.7861 -175.5877 -0.1899 178.3751 -179.9682 -1.4033 -176.7418 2.7645 3.0262 -177.4675 177.7665 -0.7643 -1.5204 179.9488 2.4238 -176.921 -177.6255 3.0297 175.7668 -4.9596 -3.6987 175.5749 165.3853 -13.2022 -13.9033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.702,-2.91,.316;6.781,.652,-.147;-3.301,-2.418,.216;-5.596,-1.397,-.563;-5.966,.663,.359;2.741,-.395,.008;-1.84,1.368,-.2;.475,.505,-.133;-1.322,2.747,-.228;1.051,1.884,-.314;.026,2.814,-.949;-.919,.301,-.085;1.353,-.581,.015;3.396,-.14,1.299;3.552,-1.063,-1.016;4.713,.602,1.094;4.873,-.324,-1.22;5.613,-.122,.097;-1.393,-1.021,.068;.862,-1.874,.179;-1.263,3.315,1.194;-3.197,1.096,-.179;-.51,-2.099,.2;-2.857,-1.284,.089;-3.757,-.112,-.053;-5.217,-.208,-.049;-2.017,3.376,-.801;1.371,2.273,.659;1.929,1.859,-.97;.41,3.841,-.953;-.118,2.527,-1.999;3.576,-1.094,1.811;2.753,.463,1.951;3.015,-1.09,-1.972;3.754,-2.099,-.719;4.515,1.621,.736;5.235,.72,2.052;5.505,-.874,-1.927;4.683,.652,-1.687;5.926,-1.087,.512;-.853,4.33,1.189;-2.265,3.361,1.633;-.648,2.7,1.859;-3.802,1.993,-.276;-.872,-3.116,.322;7.331,.161,-.781; 0.000000 6.220808 0.000000 5.028128 10.545302 0.000000 7.504839 12.552354 2.629887 0.000000 8.459693 12.757044 4.076179 2.287047 0.000000 2.738542 4.176342 6.375073 8.416390 8.778064 0.000000 5.577930 8.650844 4.079384 4.678090 4.222959 4.912941 0.000000 3.656413 6.307729 4.787892 6.376484 6.461696 2.442261 2.471535 0.000000 6.437559 8.369838 5.548946 5.962553 5.123901 5.141578 1.473346 2.874856 0.000000 4.878846 5.863328 6.142313 7.416844 7.154164 2.855455 2.938900 1.505383 2.526518 0.000000 6.096997 7.137750 6.308722 7.034799 6.499364 4.311004 2.476666 2.489767 1.530174 1.522744 0.000000 4.164248 7.708245 3.627325 4.998602 5.079408 3.726750 1.414198 1.409665 2.483098 2.537564 2.820406 0.000000 2.374162 5.568637 5.007463 7.020580 7.431933 1.400425 3.747009 1.404345 4.276711 2.505129 3.770444 2.439243 0.000000 3.392466 3.765157 7.156255 9.268396 9.443276 1.469943 5.651262 3.316457 5.738120 3.492473 5.013633 4.552929 2.452955 0.000000 2.933962 3.758035 7.093480 9.165297 9.770467 1.467147 5.970702 3.564582 6.236419 3.928437 5.241020 4.766246 2.476063 2.497096 0.000000 4.691007 2.412303 8.609035 10.630952 10.704438 2.462151 6.723318 4.413115 6.539873 4.127497 5.570885 5.761950 3.722006 1.525476 2.927840 0.000000 4.370576 2.396741 8.559276 10.544332 10.997788 2.461392 6.997688 4.605563 6.985208 4.505972 5.780475 5.935159 3.739208 2.925875 1.527343 2.497533 0.000000 4.807996 1.422264 9.205714 11.300571 11.608536 2.886318 7.606281 5.181223 7.512058 5.000480 6.397561 6.548212 4.285441 2.521947 2.524276 1.525839 1.524104 0.000000 3.634398 8.346222 2.369383 4.266702 4.881892 4.181559 2.445190 2.420434 3.780275 3.815506 4.213677 1.412717 2.781533 5.022553 5.062593 6.400784 6.434867 7.063503 0.000000 1.340770 6.443719 4.198556 6.517964 7.286313 2.397358 4.237335 2.430381 5.127294 3.794909 4.893733 2.823523 1.392776 3.268381 3.053170 4.668833 4.521927 5.064408 2.413494 0.000000 6.950736 8.578799 6.162566 6.638138 5.463382 5.585939 2.463123 3.560572 1.532380 3.110695 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2.87675 2.88586 2.89335 2.90159 2.91810 2.93408 2.94308 2.95095 2.95400 2.97070 2.98137 2.98726 2.99915 3.02002 3.04683 3.07244 3.08705 3.10116 3.14274 3.15766 3.20324 3.21812 3.22720 3.25675 3.29087 3.30097 3.30822 3.31496 3.32261 3.33821 3.36792 3.38207 3.38777 3.45286 3.46592 3.47386 3.48239 3.49607 3.50789 3.52594 3.52957 3.56999 3.61568 3.66926 3.91048 4.00919 4.01488 4.13016 4.14662 4.16567 4.17908 4.23591 4.27802 4.34512 4.37533 4.41966 4.42056 4.42403 4.48275 4.51027 4.53995 4.59864 4.62558 4.64807 4.70230 4.74587 4.75824 4.78118 4.90425 5.71511 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 F O O O O 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 -0.308661 -0.585714 -0.600823 -0.652025 -0.671008 -0.514666 -0.557599 0.097807 0.036711 -0.243616 -0.208159 0.265615 0.124705 -0.043348 -0.040063 -0.183623 -0.202213 0.172430 0.016708 0.346545 -0.310137 0.098910 -0.218673 0.341789 -0.095977 0.470405 0.129227 0.128634 0.128833 0.117026 0.119256 0.095523 0.116130 0.111821 0.097537 0.106133 0.103901 0.099844 0.102433 0.082008 0.122743 0.120671 0.122305 0.129734 0.108338 0.322581 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 30.8768 8.4953 0.2266 32.0250 -320.7987 -162.3089 -147.5139 -36.7067 -10.9171 0.8064 -110.5915 47.8982 62.6933 -36.7067 -10.9171 0.8064 1011.1453 44.3716 8.0229 45.8515 0.4200 -3.4799 -1.2229 -11.2726 0.6742 14.2829 -17024.2887 -2591.4569 -532.5654 -944.2208 -626.4795 -113.9308 -55.3614 -3.4035 -57.2450 -2774.3105 -1911.6306 -517.5177 -34.5445 -8.7774 10.0425 0 -1246.4983358 6.411E-9 4.623E-6 -82.2220815,35.6111723,46.6109093,-27.29054,-8.1165872,0.5995182 C01 [X(C19H20F1N2O4)] 12.4473276 3.4371614 0.0526365 0.000005858 0.000001403 0.000005790 -0.000000298 0.000010007 0.000003309 0.000005236 -0.000007306 0.000002264 0.000003483 -0.000012222 -0.000001119 -0.000000482 -0.000012045 -0.000004705 0.000000888 0.000002689 0.000002861 -0.000002585 -0.000004506 -0.000002980 -0.000001136 -0.000000507 -0.000000304 -0.000003659 -0.000004059 -0.000004915 -0.000002529 -0.000000135 -0.000002256 -0.000003597 -0.000003010 -0.000004311 0.000001235 -0.000003709 -0.000000735 0.000002635 0.000000710 0.000001840 -0.000000158 0.000006309 0.000001724 0.000003230 0.000003324 0.000004145 -0.000001021 0.000008510 0.000001957 0.000002677 0.000005278 0.000003828 0.000001011 0.000008377 0.000003666 0.000002923 -0.000004359 0.000001024 0.000004193 0.000000762 0.000003475 -0.000005713 -0.000001820 -0.000005772 -0.000000617 -0.000007451 -0.000003395 0.000003810 -0.000002116 0.000003197 0.000002785 -0.000005740 0.000000555 0.000001044 -0.000008297 -0.000001820 0.000001072 -0.000010780 -0.000002620 -0.000004591 -0.000006223 -0.000006202 -0.000003691 0.000002005 -0.000002715 -0.000001995 0.000000474 -0.000001746 -0.000005500 -0.000002296 -0.000005735 -0.000002636 -0.000004843 -0.000003984 0.000001258 0.000007567 0.000003635 -0.000001338 0.000005953 0.000000835 0.000004402 0.000000956 0.000004181 0.000004798 0.000004556 0.000005832 -0.000002416 0.000007244 0.000000304 -0.000001958 0.000010641 0.000001831 0.000003822 0.000005309 0.000005277 0.000001112 0.000003939 0.000002347 0.000002299 0.000009834 0.000005367 -0.000007567 -0.000001242 -0.000007181 -0.000005890 -0.000002741 -0.000006215 -0.000005152 0.000000475 -0.000004447 -0.000002599 -0.000008431 -0.000005006 0.000006240 -0.000002838 0.000004523 0.000001119 0.000010354 0.000004393 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6927,-2.9079,.2041;6.8621,.6239,-.1833;-3.2462,-2.5166,.1806;-5.829,-1.3017,-.4412;-5.848,.9227,-.0683;2.7825,-.3093,-.088;-1.821,1.3351,-.1269;.492,.5269,-.0971;-1.3747,2.7507,-.1122;1.0129,1.9361,-.2526;-.0444,2.8598,-.8609;-.9059,.284,-.0555;1.3846,-.5559,-.0309;3.4222,.0301,1.1928;3.6105,-1.1941,-.919;4.769,.7201,.9557;4.941,-.4999,-1.2308;5.6724,-.1284,.0636;-1.4159,-1.0316,.0267;.8413,-1.8537,.0857;-1.3266,3.292,1.3224;-3.153,1.0677,-.145;-.5092,-2.0998,.0994;-2.8744,-1.3362,.0449;-3.7377,-.1727,-.0927;-5.2764,-.1986,-.2034;-2.1356,3.3058,-.6682;1.3323,2.3309,.7211;1.9158,1.9093,-.8686;.2956,3.8993,-.8375;-.2086,2.5945,-1.9115;3.5702,-.876,1.808;2.7571,.6909,1.7543;3.068,-1.4084,-1.844;3.8107,-2.1576,-.4261;4.6038,1.6873,.466;5.2625,.9112,1.915;5.5653,-1.1655,-1.8401;4.7597,.4137,-1.8091;5.9221,-1.0587,.6018;-1.0274,4.3447,1.3137;-2.3115,3.2208,1.7925;-.6161,2.7373,1.9414;-3.8087,1.9294,-.2079;-.8951,-3.1083,.1894;7.4474,.0727,-.7214; Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6927,-2.9079,.2041;6.8621,.6239,-.1833;-3.2462,-2.5166,.1806;-5.829,-1.3017,-.4412;-5.848,.9227,-.0683;2.7825,-.3093,-.088;-1.821,1.3351,-.1269;.492,.5269,-.0971;-1.3747,2.7507,-.1122;1.0129,1.9361,-.2526;-.0444,2.8598,-.8609;-.9059,.284,-.0555;1.3846,-.5559,-.0309;3.4222,.0301,1.1928;3.6105,-1.1941,-.919;4.769,.7201,.9557;4.941,-.4999,-1.2308;5.6724,-.1284,.0636;-1.4159,-1.0316,.0267;.8413,-1.8537,.0857;-1.3266,3.292,1.3224;-3.153,1.0677,-.145;-.5092,-2.0998,.0994;-2.8744,-1.3362,.0449;-3.7377,-.1727,-.0927;-5.2764,-.1986,-.2034;-2.1356,3.3058,-.6682;1.3323,2.3309,.7211;1.9158,1.9093,-.8686;.2956,3.8993,-.8375;-.2086,2.5945,-1.9115;3.5702,-.876,1.808;2.7571,.6909,1.7543;3.068,-1.4084,-1.844;3.8107,-2.1576,-.4261;4.6038,1.6873,.466;5.2625,.9112,1.915;5.5653,-1.1655,-1.8401;4.7597,.4137,-1.8091;5.9221,-1.0587,.6018;-1.0274,4.3447,1.3137;-2.3115,3.2208,1.7925;-.6161,2.7373,1.9414;-3.8087,1.9294,-.2079;-.8951,-3.1083,.1894;7.4474,.0727,-.7214; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 25 20 18 46 24 26 26 13 14 15 9 12 22 10 12 13 11 21 27 11 28 29 30 31 19 20 16 32 33 17 34 35 18 36 37 18 38 39 40 23 24 23 41 42 43 25 44 45 25 26 1.3603 1.4291 0.9674 1.245 1.2565 1.2659 1.4207 1.4713 1.4693 1.4844 1.3955 1.3587 1.5104 1.4195 1.4048 1.5304 1.5342 1.0937 1.5301 1.0982 1.0933 1.0939 1.0959 1.4133 1.4118 1.5318 1.1051 1.0929 1.5328 1.0936 1.1006 1.5271 1.0966 1.0956 1.5325 1.0973 1.0964 1.1034 1.403 1.4901 1.3728 1.0944 1.0937 1.0935 1.3722 1.0846 1.0835 1.4553 1.5429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 13 13 14 9 9 12 10 10 12 7 7 7 11 11 21 8 8 8 11 11 28 9 9 9 10 10 30 7 7 8 6 6 8 6 6 6 16 16 32 6 6 6 17 17 34 14 14 14 18 18 36 15 15 15 18 18 38 2 2 2 16 16 17 12 12 23 1 1 13 9 9 9 41 41 42 7 7 25 19 19 20 3 3 19 22 22 24 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 14 15 15 12 22 22 12 13 13 11 21 27 21 27 27 11 28 29 28 29 29 10 30 31 30 31 31 8 19 19 8 20 20 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 18 38 39 38 39 39 16 17 40 17 40 40 23 24 24 13 23 23 41 42 43 42 43 43 25 44 44 20 45 45 19 25 25 24 26 26 5 25 25 107.4463 115.6455 118.2094 112.7209 121.3768 118.8522 119.6926 120.1518 120.324 119.4994 108.933 110.803 105.6505 113.8998 108.6588 108.5478 111.4656 110.145 108.6631 109.6629 111.1867 105.549 111.2918 109.1104 108.751 110.5126 109.7857 107.2865 121.0237 117.8702 121.0886 119.3088 122.7886 117.9021 110.5722 110.7151 108.7956 109.7392 110.0135 106.9318 109.3574 108.4711 112.1118 110.3229 109.2482 107.3077 111.1172 109.5091 109.8208 108.5621 109.9968 107.7612 110.6213 109.3964 109.9474 110.1536 108.8135 107.8614 107.511 112.268 109.8641 110.2303 108.5067 108.3989 118.5907 122.9671 118.4418 118.6058 118.4202 122.9702 109.908 110.5344 111.7602 108.1971 108.3506 107.9857 126.5154 115.9198 117.5648 119.9134 118.8682 121.2025 119.171 126.2421 114.5847 118.2649 115.9368 125.7947 126.8153 117.8403 115.3271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D141 D142 46 46 46 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 12 12 12 22 22 22 9 9 22 22 9 9 12 12 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 21 21 21 27 27 27 7 7 7 11 11 11 27 27 27 8 8 8 28 28 28 29 29 29 7 7 8 8 6 6 8 8 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 12 12 24 24 12 12 23 23 1 1 13 13 7 7 44 44 3 3 19 19 22 22 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 22 22 22 22 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 16 17 40 8 20 8 20 16 32 33 16 32 33 17 34 35 17 34 35 11 21 27 11 21 27 8 19 8 19 25 44 25 44 11 28 29 11 28 29 7 19 7 19 6 20 6 20 10 30 31 10 30 31 10 30 31 41 42 43 41 42 43 41 42 43 9 30 31 9 30 31 9 30 31 23 24 23 24 1 23 1 23 18 36 37 18 36 37 18 36 37 18 38 39 18 38 39 18 38 39 2 17 40 2 17 40 2 17 40 2 16 40 2 16 40 2 16 40 20 45 20 45 3 25 3 25 19 45 19 45 24 26 24 26 22 26 22 26 4 5 4 5 177.9562 -60.6436 60.0591 84.7128 -95.5307 -137.2377 42.5189 -160.8988 77.2569 -39.976 58.7924 -63.0519 179.7152 160.6112 40.2489 -78.0636 -60.1823 179.4554 61.1429 35.1589 -90.8919 151.7328 -148.0702 85.8791 -31.4963 -6.1872 175.3193 177.0685 -1.4249 -176.4924 3.5562 0.3341 -179.6173 -21.3821 100.5809 -144.2506 156.7953 -81.2417 33.9268 -1.4243 177.0205 -179.6167 -1.1719 1.1066 -178.6618 179.2959 -0.4726 -56.8547 -179.0665 64.2072 67.3871 -54.8246 -171.551 -171.4906 66.2977 -50.4287 -178.1804 -58.8187 61.4823 58.5898 177.9514 -61.7475 -62.5943 56.7673 177.0684 50.6759 172.0731 -69.7782 -71.5653 49.8319 167.9805 172.0882 -66.5146 51.6341 -179.9916 -0.2239 1.516 -178.7163 2.8011 -177.9132 -177.4391 1.8466 -54.5836 65.3416 -176.513 67.8333 -172.2416 -54.0962 -174.7798 -54.8546 63.2908 57.7289 179.2467 -62.4781 176.9525 -61.5297 56.7454 -65.314 56.2038 174.479 176.0039 53.3372 -65.2231 55.5175 -67.1493 174.2905 -62.1692 175.1641 56.6038 -174.9263 -55.0969 63.5293 64.0038 -176.1669 -57.5407 -54.0433 65.7861 -175.5877 -0.1899 178.3751 -179.9682 -1.4033 -176.7418 2.7645 3.0262 -177.4675 177.7665 -0.7643 -1.5204 179.9488 2.4238 -176.921 -177.6255 3.0297 175.7668 -4.9596 -3.6987 175.5749 165.3853 -13.2022 -13.9033 167.5092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00132 0.00241 0.00298 0.00320 0.00492 0.00556 0.00607 0.00680 0.00799 0.00928 0.01118 0.01295 0.01433 0.01549 0.01707 0.01826 0.01876 0.01951 0.02009 0.02318 0.02367 0.02496 0.02685 0.03089 0.03145 0.03647 0.03953 0.03957 0.03968 0.04107 0.04135 0.04372 0.04463 0.04512 0.04562 0.04644 0.04754 0.05330 0.05480 0.05648 0.05811 0.06031 0.06287 0.06511 0.06578 0.06609 0.07230 0.07591 0.08080 0.08284 0.08391 0.08787 0.08948 0.09750 0.09946 0.11311 0.11709 0.11878 0.11924 0.12216 0.12412 0.14874 0.15198 0.15373 0.16746 0.17355 0.17789 0.17945 0.18164 0.18391 0.18809 0.19421 0.19910 0.20174 0.20673 0.20932 0.21099 0.21410 0.21835 0.22879 0.24768 0.24980 0.25193 0.25378 0.25773 0.26365 0.26910 0.27765 0.27892 0.28752 0.29289 0.30124 0.30327 0.30834 0.31384 0.32284 0.32659 0.32742 0.32804 0.33042 0.33249 0.33349 0.33636 0.33859 0.33873 0.33994 0.34062 0.34166 0.34336 0.34342 0.34429 0.34781 0.35063 0.35854 0.36573 0.36939 0.37414 0.38156 0.40090 0.40497 0.41318 0.42941 0.44355 0.48713 0.50065 0.51475 0.51591 0.52015 0.56744 0.72922 0.75024 Angle between quadratic step and forces= 74.89 degrees. 1 2 0.00000854 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 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 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 D141 D142 2.57058 2.70065 1.82809 2.35271 2.37435 2.39219 2.68475 2.78042 2.77662 2.80518 2.63705 2.56765 2.85416 2.68244 2.65463 2.89200 2.89913 2.06686 2.89140 2.07531 2.06609 2.06724 2.07092 2.67081 2.66785 2.89464 2.08839 2.06520 2.89659 2.06654 2.07986 2.88576 2.07224 2.07031 2.89597 2.07362 2.07180 2.08507 2.65128 2.81596 2.59429 2.06807 2.06674 2.06647 2.59315 2.04963 2.04752 2.75009 2.91560 1.87529 2.01840 2.06314 1.96735 2.11843 2.07436 2.08903 2.09704 2.10005 2.08566 1.90124 1.93388 1.84395 1.98793 1.89645 1.89452 1.94544 1.92239 1.89653 1.91398 1.94057 1.84218 1.94241 1.90434 1.89806 1.92881 1.91612 1.87250 2.11226 2.05722 2.11340 2.08233 2.14307 2.05778 1.92985 1.93234 1.89884 1.91531 1.92010 1.86631 1.90865 1.89318 1.95672 1.92550 1.90674 1.87287 1.93936 1.91129 1.91673 1.89477 1.91981 1.88079 1.93071 1.90933 1.91894 1.92254 1.89915 1.88254 1.87642 1.95945 1.91749 1.92388 1.89380 1.89192 2.06980 2.14618 2.06720 2.07006 2.06682 2.14623 1.91826 1.92919 1.95058 1.88840 1.89107 1.88471 2.20811 2.02318 2.05189 2.09288 2.07464 2.11538 2.07993 2.20334 1.99988 2.06411 2.02348 2.19553 2.21334 2.05670 2.01284 3.10592 -1.05843 1.04823 1.47852 -1.66733 -2.39525 0.74209 -2.80821 1.34839 -0.69771 1.02612 -1.10046 3.13662 2.80320 0.70248 -1.36247 -1.05038 3.13209 1.06714 0.61364 -1.58636 2.64824 -2.58431 1.49887 -0.54971 -0.10799 3.05990 3.09043 -0.02487 -3.08037 0.06207 0.00583 -3.13491 -0.37319 1.75547 -2.51765 2.73659 -1.41793 0.59213 -0.02486 3.08959 -3.13490 -0.02045 0.01931 -3.11824 3.12930 -0.00825 -0.99230 -3.12530 1.12063 1.17613 -0.95687 -2.99413 -2.99308 1.15711 -0.88015 -3.10983 -1.02658 1.07307 1.02258 3.10584 -1.07770 -1.09248 0.99078 3.09043 0.88446 3.00324 -1.21786 -1.24905 0.86973 2.93181 3.00351 -1.16090 0.90119 -3.14145 -0.00391 0.02646 -3.11919 0.04889 -3.10517 -3.09690 0.03223 -0.95266 1.14043 -3.08073 1.18391 -3.00618 -0.94416 -3.05048 -0.95739 1.10463 1.00756 3.12845 -1.09045 3.08840 -1.07390 0.99039 -1.13994 0.98094 3.04523 3.07185 0.93091 -1.13836 0.96896 -1.17198 3.04194 -1.08506 3.05719 0.98792 -3.05304 -0.96162 1.10879 1.11708 -3.07469 -1.00427 -0.94323 1.14818 -3.06458 -0.00331 3.11323 -3.14104 -0.02449 -3.08473 0.04825 0.05282 -3.09739 3.10261 -0.01334 -0.02654 3.14070 0.04230 -3.08785 -3.10015 0.05288 3.06771 -0.08656 -0.06455 3.06436 2.88652 -0.23042 -0.24266 2.92359 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 2.57058 2.70065 1.82809 2.35271 2.37435 2.39219 2.68474 2.78042 2.77662 2.80518 2.63705 2.56765 2.85417 2.68244 2.65463 2.89200 2.89913 2.06686 2.89140 2.07531 2.06609 2.06724 2.07092 2.67081 2.66785 2.89464 2.08839 2.06519 2.89659 2.06654 2.07986 2.88576 2.07224 2.07031 2.89597 2.07362 2.07180 2.08507 2.65128 2.81596 2.59429 2.06807 2.06674 2.06647 2.59315 2.04963 2.04752 2.75009 2.91560 1.87529 2.01840 2.06315 1.96735 2.11842 2.07437 2.08903 2.09705 2.10005 2.08566 1.90124 1.93388 1.84395 1.98793 1.89645 1.89452 1.94544 1.92239 1.89653 1.91398 1.94057 1.84218 1.94241 1.90434 1.89806 1.92881 1.91612 1.87250 2.11226 2.05722 2.11340 2.08233 2.14307 2.05778 1.92985 1.93234 1.89884 1.91531 1.92010 1.86631 1.90865 1.89318 1.95672 1.92550 1.90674 1.87287 1.93936 1.91130 1.91673 1.89477 1.91981 1.88079 1.93071 1.90933 1.91894 1.92254 1.89915 1.88254 1.87642 1.95945 1.91749 1.92388 1.89380 1.89192 2.06980 2.14618 2.06720 2.07006 2.06682 2.14624 1.91826 1.92919 1.95058 1.88840 1.89107 1.88471 2.20811 2.02318 2.05189 2.09288 2.07464 2.11538 2.07992 2.20334 1.99988 2.06411 2.02348 2.19553 2.21334 2.05670 2.01284 3.10593 -1.05842 1.04824 1.47851 -1.66734 -2.39525 0.74209 -2.80821 1.34840 -0.69770 1.02612 -1.10046 3.13662 2.80319 0.70247 -1.36248 -1.05038 3.13209 1.06715 0.61365 -1.58635 2.64825 -2.58431 1.49888 -0.54971 -0.10799 3.05990 3.09043 -0.02487 -3.08037 0.06207 0.00583 -3.13492 -0.37318 1.75548 -2.51764 2.73660 -1.41793 0.59214 -0.02486 3.08958 -3.13491 -0.02046 0.01932 -3.11823 3.12930 -0.00824 -0.99231 -3.12530 1.12062 1.17612 -0.95687 -2.99413 -2.99308 1.15711 -0.88015 -3.10984 -1.02658 1.07307 1.02258 3.10584 -1.07770 -1.09248 0.99078 3.09042 0.88446 3.00324 -1.21786 -1.24906 0.86972 2.93181 3.00350 -1.16090 0.90118 -3.14144 -0.00391 0.02646 -3.11919 0.04889 -3.10517 -3.09690 0.03223 -0.95266 1.14043 -3.08073 1.18391 -3.00618 -0.94416 -3.05049 -0.95740 1.10463 1.00756 3.12844 -1.09045 3.08840 -1.07390 0.99039 -1.13994 0.98094 3.04523 3.07185 0.93091 -1.13836 0.96896 -1.17198 3.04194 -1.08506 3.05719 0.98792 -3.05304 -0.96162 1.10879 1.11708 -3.07469 -1.00428 -0.94323 1.14818 -3.06459 -0.00331 3.11323 -3.14104 -0.02449 -3.08473 0.04825 0.05282 -3.09739 3.10261 -0.01334 -0.02654 3.14070 0.04230 -3.08786 -3.10015 0.05288 3.06771 -0.08656 -0.06455 3.06436 2.88652 -0.23042 -0.24266 2.92359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000037 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.274110e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 25 20 18 46 24 26 26 13 14 15 9 12 22 10 12 13 11 21 27 11 28 29 30 31 19 20 16 32 33 17 34 35 18 36 37 18 38 39 40 23 24 23 41 42 43 25 44 45 25 26 1.3603 1.4291 0.9674 1.245 1.2565 1.2659 1.4207 1.4713 1.4693 1.4844 1.3955 1.3587 1.5104 1.4195 1.4048 1.5304 1.5342 1.0937 1.5301 1.0982 1.0933 1.0939 1.0959 1.4133 1.4118 1.5318 1.1051 1.0929 1.5328 1.0936 1.1006 1.5271 1.0966 1.0956 1.5325 1.0973 1.0964 1.1034 1.403 1.4901 1.3728 1.0944 1.0937 1.0935 1.3722 1.0846 1.0835 1.4553 1.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 13 13 14 9 9 12 10 10 12 7 7 7 11 11 21 8 8 8 11 11 28 9 9 9 10 10 30 7 7 8 6 6 8 6 6 6 16 16 32 6 6 6 17 17 34 14 14 14 18 18 36 15 15 15 18 18 38 2 2 2 16 16 17 12 12 23 1 1 13 9 9 9 41 41 42 7 7 25 19 19 20 3 3 19 22 22 24 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 14 15 15 12 22 22 12 13 13 11 21 27 21 27 27 11 28 29 28 29 29 10 30 31 30 31 31 8 19 19 8 20 20 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 18 38 39 38 39 39 16 17 40 17 40 40 23 24 24 13 23 23 41 42 43 42 43 43 25 44 44 20 45 45 19 25 25 24 26 26 5 25 25 107.4463 115.6455 118.2094 112.7209 121.3768 118.8522 119.6926 120.1518 120.324 119.4994 108.933 110.803 105.6505 113.8998 108.6588 108.5478 111.4656 110.145 108.6631 109.6629 111.1867 105.549 111.2918 109.1104 108.751 110.5126 109.7857 107.2865 121.0237 117.8702 121.0886 119.3088 122.7886 117.9021 110.5722 110.7151 108.7956 109.7392 110.0135 106.9318 109.3574 108.4711 112.1118 110.3229 109.2482 107.3077 111.1172 109.5091 109.8208 108.5621 109.9968 107.7612 110.6213 109.3964 109.9474 110.1536 108.8135 107.8614 107.511 112.268 109.8641 110.2303 108.5067 108.3989 118.5907 122.9671 118.4418 118.6058 118.4202 122.9702 109.908 110.5344 111.7602 108.1971 108.3506 107.9857 126.5154 115.9198 117.5648 119.9134 118.8682 121.2025 119.171 126.2421 114.5847 118.2649 115.9368 125.7947 126.8153 117.8403 115.3271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 46 46 46 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 12 12 12 22 22 22 9 9 22 22 9 9 12 12 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 21 21 21 27 27 27 7 7 7 11 11 11 27 27 27 8 8 8 28 28 28 29 29 29 7 7 8 8 6 6 8 8 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 12 12 24 24 12 12 23 23 1 1 13 13 7 7 44 44 3 3 19 19 22 22 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 22 22 22 22 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 16 17 40 8 20 8 20 16 32 33 16 32 33 17 34 35 17 34 35 11 21 27 11 21 27 8 19 8 19 25 44 25 44 11 28 29 11 28 29 7 19 7 19 6 20 6 20 10 30 31 10 30 31 10 30 31 41 42 43 41 42 43 41 42 43 9 30 31 9 30 31 9 30 31 23 24 23 24 1 23 1 23 18 36 37 18 36 37 18 36 37 18 38 39 18 38 39 18 38 39 2 17 40 2 17 40 2 17 40 2 16 40 2 16 40 2 16 40 20 45 20 45 3 25 3 25 19 45 19 45 24 26 24 26 22 26 22 26 4 5 4 177.9562 -60.6436 60.0591 84.7128 -95.5307 -137.2377 42.5189 -160.8988 77.2569 -39.976 58.7924 -63.0519 179.7152 160.6112 40.2489 -78.0636 -60.1823 179.4554 61.1429 35.1589 -90.8919 151.7328 -148.0702 85.8791 -31.4963 -6.1872 175.3193 177.0685 -1.4249 -176.4924 3.5562 0.3341 -179.6173 -21.3821 100.5809 -144.2506 156.7953 -81.2417 33.9268 -1.4243 177.0205 -179.6167 -1.1719 1.1066 -178.6618 179.2959 -0.4726 -56.8547 -179.0665 64.2072 67.3871 -54.8246 -171.551 -171.4906 66.2977 -50.4287 -178.1804 -58.8187 61.4823 58.5898 177.9514 -61.7475 -62.5943 56.7673 177.0684 50.6759 172.0731 -69.7782 -71.5653 49.8319 167.9805 172.0882 -66.5146 51.6341 -179.9916 -0.2239 1.516 -178.7163 2.8011 -177.9132 -177.4391 1.8466 -54.5836 65.3416 -176.513 67.8333 -172.2416 -54.0962 -174.7798 -54.8546 63.2908 57.7289 179.2467 -62.4781 176.9525 -61.5297 56.7454 -65.314 56.2038 174.479 176.0039 53.3372 -65.2231 55.5175 -67.1493 174.2905 -62.1692 175.1641 56.6038 -174.9263 -55.0969 63.5293 64.0038 -176.1669 -57.5407 -54.0433 65.7861 -175.5877 -0.1899 178.3751 -179.9682 -1.4033 -176.7418 2.7645 3.0262 -177.4675 177.7665 -0.7643 -1.5204 179.9488 2.4238 -176.921 -177.6255 3.0297 175.7668 -4.9596 -3.6987 175.5749 165.3853 -13.2022 -13.9033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 46 46 46 1.00e+00 60 F 0.000000 6.272660 0.000000 4.954496 10.591194 0.000000 7.718360 12.838953 2.921201 0.000000 8.462324 12.714143 4.319731 2.255522 0.000000 2.833019 4.186015 6.425760 8.675738 8.718062 0.000000 5.518950 8.712346 4.118383 4.807852 4.048502 4.888542 0.000000 3.651085 6.371393 4.828504 6.589211 6.352450 2.438381 2.450322 0.000000 6.444343 8.507223 5.597606 6.030881 4.832636 5.162041 1.484438 2.903492 0.000000 4.912739 5.995015 6.176850 7.571635 6.937745 2.863633 2.899598 1.510359 2.526598 0.000000 6.117061 7.290956 6.343651 7.138332 6.169473 4.316471 2.453532 2.512691 1.530381 1.530062 0.000000 4.124124 7.776479 3.657315 5.186533 4.983242 3.735977 1.395465 1.419485 2.511568 2.539662 2.832984 0.000000 2.383775 5.605221 5.033226 7.263625 7.382259 1.420707 3.722957 1.404768 4.307392 2.529231 3.794414 2.439694 0.000000 3.549716 3.752267 7.209545 9.488302 9.398052 1.471336 5.561954 3.239799 5.666982 3.395112 4.923627 4.511629 2.447988 0.000000 2.806466 3.797269 7.069137 9.452206 9.729746 1.469322 6.043598 3.655437 6.408160 4.121850 5.458541 4.829913 2.480080 2.448213 0.000000 4.815710 2.384881 8.678763 10.879200 10.668211 2.468816 6.706587 4.408876 6.558102 4.128835 5.572005 5.780764 3.749129 1.531775 2.919032 0.000000 4.290574 2.459818 8.549293 10.828677 10.944347 2.449782 7.092997 4.704609 7.190686 4.724542 6.023188 6.015180 3.753855 2.908932 1.532809 2.509764 0.000000 4.856237 1.429121 9.233572 11.572117 11.569023 2.899484 7.637348 5.224132 7.614580 5.106227 6.516604 6.592287 4.310127 2.522651 2.520433 1.527076 1.532479 0.000000 3.635322 8.444504 2.362009 4.446088 4.844810 4.261641 2.405985 2.466637 3.785103 3.844954 4.220391 1.413331 2.841141 5.088566 5.117148 6.494934 6.501880 7.145678 0.000000 1.360291 6.516208 4.142010 6.713814 7.244236 2.486731 4.159458 2.413002 5.113748 3.808682 4.888499 2.764441 1.411764 3.381598 3.018761 4.775801 4.513744 5.129970 2.402942 0.000000 6.986175 8.743068 6.223235 6.669647 5.290639 5.643044 2.484918 3.601171 1.534153 3.129325 2.568675 3.335294 4.897788 5.762630 7.037358 6.626149 7.757660 7.891164 4.514470 5.719066 0.000000 6.277660 10.025047 3.600243 3.586434 2.699950 6.093478 1.358744 3.685286 2.448741 4.256803 3.658949 2.381584 4.820670 6.789672 7.173588 8.005698 8.315681 8.908580 2.730244 4.954032 3.230603 0.000000 2.347905 7.863534 2.769732 5.406416 6.137298 3.751926 3.683796 2.817938 4.931703 4.327698 5.073070 2.421515 2.446882 4.603031 4.339312 6.045248 5.833928 6.488469 1.402997 1.372839 5.588906 4.133112 0.000000 4.832688 9.934497 1.244999 2.994482 3.735977 5.750967 2.876592 3.850236 4.356244 5.089899 5.141567 2.551487 4.330560 6.544595 6.557714 7.967450 7.962939 8.631775 1.490142 3.751823 5.044624 2.427394 2.486030 0.000000 6.087625 10.630059 2.410432 2.402033 2.377806 6.521655 2.438882 4.287177 3.759061 5.199991 4.840073 2.868611 5.136932 7.277165 7.464702 8.617426 8.759136 9.411489 2.478468 4.881053 4.451975 1.372238 3.764799 1.455285 0.000000 7.488294 12.166319 3.105112 1.256453 1.265894 8.060488 3.781234 5.814816 4.891873 6.641812 6.095894 4.399521 6.672728 8.812831 8.971029 10.153670 10.273347 10.952247 3.956022 6.344165 5.487568 2.472957 5.141173 2.669232 1.542872 0.000000 7.350358 9.401429 5.987833 5.909446 4.452046 6.131381 2.067799 3.866927 1.093735 3.458595 2.146938 3.319521 5.264070 6.714369 7.302746 7.549629 8.054756 8.561251 4.451288 6.004234 2.148809 2.513573 5.696946 4.754185 3.872665 4.728794 0.000000 5.276550 5.857457 6.689771 8.113643 7.359583 3.118972 3.413829 2.151683 2.863327 1.098209 2.162861 3.130899 2.983512 3.143782 4.506114 3.802655 4.984547 5.031548 4.397816 4.260891 2.890598 4.739653 4.838252 5.621511 5.712711 7.136383 3.861021 0.000000 4.940286 5.156378 6.880096 8.394927 7.867020 2.506561 3.852682 2.129180 3.479509 1.093330 2.178447 3.356296 2.657280 3.170214 3.536384 3.589341 3.884311 4.374238 4.533260 4.028092 4.150368 5.188912 4.784451 5.857796 6.074385 7.524148 4.289996 1.745039 0.000000 7.026742 7.367166 7.398949 8.044745 6.869895 4.945568 3.400011 3.458301 2.152895 2.170444 1.093937 3.889178 4.656702 5.372927 6.077654 5.773580 6.409962 6.778255 5.290515 5.852079 2.768713 4.515599 6.124936 6.183667 5.779519 6.945640 2.508332 2.442145 2.566285 0.000000 6.194123 7.540879 6.302912 6.995029 6.163973 4.550142 2.714841 2.838630 2.149715 2.162693 1.095886 3.044549 3.999928 5.421738 5.470295 6.042411 6.046273 6.775086 4.285136 4.987702 3.492084 3.757813 5.115703 5.136511 4.839330 6.033333 2.401048 3.061761 2.463736 1.763555 0.000000 3.197851 4.129385 7.197451 9.673921 9.770257 2.129893 6.139804 3.882302 6.425862 4.323603 5.843300 4.985296 2.874184 1.105126 2.745774 2.170506 3.354886 2.832149 5.296958 3.371803 6.448745 7.265913 4.588966 6.697275 7.583672 9.097552 7.494992 4.058681 4.202287 6.365895 6.337011 0.000000 4.060522 4.539837 6.986016 9.083603 8.799057 2.096498 4.991273 2.930025 4.979788 2.936084 4.403620 4.105907 2.573975 1.092854 3.380556 2.164832 3.885723 3.468273 4.833754 3.595776 4.860950 6.219235 4.603886 6.224587 6.807304 8.316257 6.053503 2.405585 3.011999 4.803143 5.084975 1.766099 0.000000 2.886909 4.613412 6.722797 9.007524 9.385200 2.091161 5.863185 3.665057 6.327298 4.235736 5.373167 4.674874 2.616855 3.378880 1.093568 3.906707 2.170193 3.472802 4.873031 2.979929 7.171674 6.907887 4.129306 6.235797 7.135188 8.589711 7.119270 4.855320 3.645068 6.072146 5.173392 3.724604 4.177520 0.000000 2.333674 4.135990 7.092086 9.677686 10.144345 2.141894 6.633584 4.281182 7.146929 4.961464 6.342335 5.324010 2.933935 2.749119 1.100615 3.332966 2.161748 2.796963 5.365668 3.028509 7.690769 7.679567 4.352198 6.751899 7.812150 9.298520 8.078775 5.253991 4.508507 7.015073 6.398737 2.586795 3.738752 1.767312 0.000000 5.445973 2.579198 8.909353 10.890373 10.493343 2.758632 6.461691 4.309302 6.099784 3.670581 4.974056 5.709453 3.954993 2.161187 3.347686 1.096580 2.788649 2.144898 6.619779 5.180670 6.203108 7.805491 6.373333 8.077285 8.564564 10.080784 7.023243 3.343901 3.009318 5.015257 5.443780 3.072378 2.462285 4.156677 4.025855 0.000000 5.500549 2.654093 9.335727 11.552901 11.286118 3.413457 7.384072 5.191645 7.179495 4.879358 6.298059 6.505764 4.580063 2.164403 3.897775 1.095559 3.462754 2.162507 7.206958 5.526098 7.031035 8.665381 6.758338 8.646242 9.284853 10.806768 8.193831 4.345883 4.465995 6.416756 6.885348 2.463599 2.520182 4.932168 4.123772 1.770789 0.000000 4.712942 2.762018 9.140703 11.480715 11.737323 3.398097 7.984105 5.625042 8.153932 5.732814 6.973609 6.867522 4.596076 3.901476 2.161197 3.465043 1.097313 2.170563 7.227761 5.147722 8.796071 9.158122 6.444782 8.649408 9.517640 11.007111 8.981722 6.058286 4.870128 7.377529 6.890684 4.168162 4.924726 2.509155 2.462195 3.792260 4.301805 0.000000 4.948997 2.665987 8.754458 10.813631 10.761645 2.719199 6.854494 4.599666 6.780233 4.333473 5.473724 5.932199 3.936202 3.308738 2.167514 2.781758 1.096351 2.152702 6.602802 4.907687 7.425267 8.112253 6.141827 8.048570 8.688807 10.182144 7.563827 4.671625 3.348048 5.746431 5.426830 4.020185 4.097006 2.486644 3.070012 2.611957 3.790672 1.773151 0.000000 4.633019 2.081204 9.293014 11.799766 11.954484 3.300626 8.137326 5.699811 8.262212 5.813699 7.286495 6.989690 4.608909 2.790029 2.770275 2.149194 2.152515 1.103371 7.360480 5.168411 8.484786 9.350767 6.534349 8.818477 9.725124 11.260224 9.251403 5.706921 5.198268 7.636147 7.566230 2.649467 3.795603 3.774912 2.592617 3.049055 2.457664 2.470187 3.054802 0.000000 7.825030 8.850441 7.299588 7.616847 6.071063 6.175781 3.429739 4.344502 2.166722 3.523904 2.810801 4.287083 5.625056 6.199137 7.561331 6.845768 8.097380 8.152275 5.541799 6.589390 1.094377 4.169495 6.578351 6.106850 5.452527 6.402874 2.497099 3.158381 4.399555 2.564526 3.759752 6.974049 5.278889 7.735762 8.289416 6.284222 7.191191 9.152834 7.661323 8.831718 0.000000 7.491190 9.736679 6.032330 6.149372 4.609831 6.476654 2.735115 4.322889 2.174126 4.109099 3.508724 3.743764 5.590064 6.589011 7.868516 7.555616 8.693877 8.828886 4.690693 6.213165 1.093670 3.016251 5.867138 4.912925 4.135637 4.946334 2.468498 3.900986 5.164442 3.764932 4.305124 7.167805 5.664996 7.974492 8.445751 7.206449 7.919235 9.720125 8.417456 9.355399 1.772377 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1.083499 2.660614 4.096023 5.274024 6.588977 5.901539 5.847803 7.181792 6.116065 5.248027 5.497390 4.767633 4.840230 7.301481 7.553124 7.044929 6.955260 7.130540 7.538426 6.680748 6.108812 5.833076 0.000000 6.546495 0.967381 11.039517 13.350262 13.338505 4.723092 9.372781 6.998041 9.239633 6.715239 7.994586 8.382410 6.134279 4.457373 4.045419 3.225721 2.620895 1.951203 8.963041 6.928393 9.566796 10.662584 8.288611 10.445655 11.205379 12.737152 10.113808 6.676311 5.830374 8.111941 8.147973 4.725521 5.339475 4.757421 4.276281 3.478845 3.525226 2.515335 2.919398 2.314672 9.706362 10.557719 8.899950 11.419746 8.974713 0.000000 0.4538682 0.1071277 0.0906783 1 -1246.49833578 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 3.41D+02 7.96D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 8.58D+01 1.21D+00. 138 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 6.30D-01 5.81D-02. 138 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 2.23D-03 4.63D-03. 138 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 5.02D-06 1.81D-04. 96 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 6.36D-09 5.13D-06. 29 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 6.40D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 6.23D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 818 with 141 vectors. Isotropic polarizability for W= 0.000000 310.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.75824 4.78118 4.90425 5.71511 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 F O O O O 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 -0.308661 -0.585713 -0.600823 -0.652025 -0.671008 -0.514665 -0.557600 0.097807 0.036710 -0.243616 -0.208159 0.265614 0.124705 -0.043348 -0.040062 -0.183623 -0.202213 0.172430 0.016708 0.346545 -0.310137 0.098910 -0.218673 0.341789 -0.095976 0.470405 0.129227 0.128634 0.128833 0.117026 0.119256 0.095523 0.116130 0.111821 0.097537 0.106133 0.103901 0.099844 0.102433 0.082008 0.122743 0.120671 0.122305 0.129734 0.108338 0.322581 -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 C C C C C C C C C C C C C C C C C C C -0.308661 -0.263132 -0.600823 -0.652025 -0.671008 -0.514665 -0.557600 0.097807 0.165938 0.013851 0.028124 0.265614 0.124705 0.168305 0.169295 0.026411 0.000064 0.254437 0.016708 0.346545 0.055582 0.228643 -0.110334 0.341789 -0.095976 0.470405 -1.00000 410.716 7.342 339.729 0.263 -1.444 179.791 432.441 15.547 430.075 0.668 -5.814 208.640 -7.0275 -0.0008 -0.0004 0.0004 1.2501 4.5807 20.0622 25.7309 31.5569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8612 25.5944 31.4077 55.5507 55.9824 63.5925 100.5118 132.2082 144.8146 161.2119 185.2177 199.6835 211.6772 229.3663 246.5574 256.0322 272.5393 287.3771 302.1935 304.3574 322.3065 341.6335 355.5124 375.2368 383.3977 396.8324 416.6082 431.3772 439.0342 468.8701 485.1428 493.0063 497.5010 519.4965 545.7980 559.9910 590.3595 621.5336 661.0002 668.4373 694.5686 719.0740 738.6214 746.7825 758.9087 796.0258 811.6364 828.6795 834.3372 839.2717 876.6025 905.7357 910.9704 937.9496 949.4010 956.1917 970.5250 984.5377 996.0357 997.9193 1007.8725 1031.8683 1041.3206 1076.4048 1085.2961 1103.2952 1113.4774 1120.9938 1144.0779 1151.5059 1155.0611 1182.6178 1187.9506 1212.5789 1230.1111 1241.5853 1249.2769 1270.5326 1274.7682 1300.4468 1302.8649 1327.3027 1336.2816 1344.6860 1356.8775 1357.8200 1361.9752 1375.1788 1378.3830 1382.5001 1391.4824 1401.7987 1405.1339 1415.3315 1420.1470 1422.0027 1448.2467 1477.5333 1483.5437 1484.9782 1493.3998 1498.1071 1499.3375 1505.8337 1506.5228 1515.9704 1518.7511 1580.7423 1632.6755 1641.9967 1664.7572 1703.7744 2948.9419 2967.5671 2998.8132 3030.2072 3037.5269 3047.4346 3052.9421 3056.9063 3082.3317 3086.3620 3095.6703 3098.8010 3101.3293 3105.0873 3107.6326 3128.0594 3134.1097 3216.2913 3230.4019 3801.3904 3.9288 14.5851 7.4854 4.2854 5.6732 4.5471 4.6055 6.1703 4.5243 4.7780 6.4451 5.2816 1.8482 2.8269 2.0441 2.1308 4.1377 3.1900 1.8625 1.6206 5.2273 3.8198 4.0289 2.7485 5.2591 6.8335 4.3609 9.4814 4.0588 2.3423 3.7639 3.3747 4.2073 4.0444 4.8266 4.9494 3.9229 4.4097 4.4015 6.6722 3.8602 5.5224 5.6187 4.7695 7.3733 3.9507 7.9525 1.4723 2.7277 3.6617 2.6289 1.3820 2.6555 2.0656 2.1661 2.5005 1.3889 2.8216 2.0130 2.0478 1.8210 2.1600 2.0389 2.6865 2.2669 2.9831 1.8713 2.1758 2.0231 1.9762 1.9549 1.4345 1.8664 1.6333 1.7731 1.4285 1.6553 1.4404 3.5285 1.2202 4.2405 1.7066 1.7034 1.3828 1.4548 2.8065 3.7971 1.4603 1.6818 2.2610 1.4723 3.6400 1.4735 1.9411 1.6077 1.3817 1.5610 4.0304 1.1042 1.1509 1.0929 1.2648 1.1220 1.2959 1.0846 1.3232 1.5339 8.1826 7.9597 9.9933 10.1027 11.9979 1.0737 1.0825 1.0690 1.0717 1.0600 1.0603 1.0406 1.0584 1.0859 1.1035 1.1042 1.0950 1.0902 1.0897 1.1034 1.1031 1.1027 1.0900 1.0907 1.0663 0.0009 0.0056 0.0044 0.0078 0.0105 0.0108 0.0274 0.0635 0.0559 0.0732 0.1303 0.1241 0.0488 0.0876 0.0732 0.0823 0.1811 0.1552 0.1002 0.0884 0.3199 0.2627 0.3000 0.2280 0.4555 0.6340 0.4459 1.0395 0.4609 0.3034 0.5219 0.4833 0.6135 0.6431 0.8471 0.9145 0.8055 1.0037 1.1331 1.7565 1.0972 1.6824 1.8061 1.5672 2.5020 1.4749 3.0866 0.5957 1.1187 1.5196 1.1902 0.6680 1.2984 1.0707 1.1504 1.3470 0.7708 1.6114 1.1766 1.2015 1.0898 1.3550 1.3026 1.8339 1.5732 2.1394 1.3670 1.6110 1.5602 1.5439 1.5367 1.1821 1.5519 1.4150 1.5808 1.2974 1.5221 1.3699 3.3783 1.2158 4.2410 1.7714 1.7921 1.4732 1.5781 3.0485 4.1499 1.6271 1.8826 2.5461 1.6796 4.2143 1.7141 2.2909 1.9103 1.6461 1.9291 5.1841 1.4319 1.4953 1.4361 1.6725 1.4861 1.7313 1.4503 1.7917 2.0846 12.0465 12.5011 15.8746 16.4964 20.5201 5.5014 5.6169 5.6640 5.7979 5.7622 5.8016 5.7143 5.8271 6.0785 6.1929 6.2346 6.1949 6.1782 6.1904 6.2782 6.3595 6.3819 6.6434 6.7061 9.0784 7.9660 0.2879 6.2807 1.9447 0.1893 0.4218 4.1920 2.6836 2.2796 4.6595 2.3167 6.8316 1.4797 4.7521 4.0731 6.8514 0.7304 1.7003 76.8987 104.3695 8.8311 14.7799 0.3210 3.4650 3.0903 12.3157 1.0665 2.0135 2.7559 7.1194 15.3257 3.9762 5.9468 0.0232 5.8165 26.6914 4.9279 0.1001 74.5401 18.1737 10.6714 22.4754 10.4042 48.4762 6.9054 16.3423 37.8948 2.7728 4.4495 59.8788 1.7455 18.0345 24.9400 44.7446 8.5761 61.4770 7.8991 4.4258 8.5566 1.9545 1.3286 21.1245 27.8212 147.9402 81.7716 56.3522 11.8774 2.8535 31.6292 41.0912 32.6805 27.7838 45.4504 8.0765 109.8575 29.2191 83.0494 34.5547 263.4376 6.6758 71.0425 33.8440 12.8321 3.2791 45.4688 363.8352 468.3235 12.6015 25.5563 14.0172 30.7446 91.1229 39.9260 39.1222 32.3173 25.4317 16.8649 535.2799 6.6323 31.0434 20.6393 8.5467 6.3046 22.0330 2.6976 15.5687 116.6290 160.0445 17.9068 267.9614 12.8360 1271.8063 102.8664 98.7473 112.6314 30.5205 54.2707 41.9757 39.6068 21.8678 41.4401 65.0938 75.7502 37.8362 24.9055 40.4430 42.4911 38.6881 45.8378 4.9908 8.2847 27.1025 -0.04 -0.07 -0.03 -0.06 0.14 -0.12 -0.03 0.00 -0.06 -0.01 0.05 -0.06 0.02 0.04 0.00 -0.00 -0.07 0.03 0.02 -0.01 0.03 0.01 -0.04 0.03 0.04 -0.02 0.05 0.03 -0.05 0.04 0.04 -0.03 0.05 0.01 -0.02 0.02 0.00 -0.05 0.03 -0.01 0.13 -0.02 0.04 -0.14 0.15 -0.05 0.18 -0.11 0.00 -0.11 0.05 -0.01 0.11 -0.01 -0.01 -0.02 -0.01 -0.02 -0.05 -0.01 0.05 -0.04 0.05 0.02 0.01 0.02 -0.02 -0.03 -0.03 -0.01 -0.00 -0.03 0.00 0.01 -0.01 0.00 0.04 -0.02 0.05 -0.00 0.06 0.04 -0.05 0.04 0.03 -0.06 0.04 0.06 -0.03 0.05 0.04 -0.02 0.04 0.04 0.22 0.10 -0.04 0.17 -0.09 0.05 -0.30 0.19 0.09 -0.06 0.29 -0.11 0.10 -0.24 -0.06 0.33 -0.14 0.03 -0.17 0.14 -0.05 -0.20 -0.08 0.05 0.20 0.12 0.07 -0.04 0.07 0.05 -0.02 0.05 0.04 -0.06 0.05 0.03 0.02 0.03 -0.03 -0.03 -0.06 -0.02 0.10 -0.04 0.00 -0.02 -0.06 -0.01 0.03 -0.01 0.02 -0.02 -0.10 -0.11 -0.07 0.66 0.07 0.14 -0.62 0.00 -0.01 0.01 0.00 -0.01 0.01 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