Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 51 51 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)Nosymm Int=UltraFine Freq Test 358.2639999999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;2;3;4;5;6;1;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/rA:51nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5934,-.4784,1.7576;-4.5467,-1.8518,-.102;-4.9522,1.1525,-2.114;-1.659,-2.9027,-1.266;-.7025,-3.222,.7867;4.6076,-1.2324,.2465;-2.6262,-.527,-.4467;3.0754,1.2146,-.857;6.0869,.2748,-.7246;-2.7007,.9181,-.1491;-4.2193,.6732,.1189;-1.5694,1.1446,.8759;-3.9289,-.8138,-.1777;-.8604,-.1985,.8856;-1.5327,-1.0893,.144;-5.3033,1.2803,-.7353;-2.0464,1.6108,2.2416;1.6823,.7284,.957;3.1078,.7057,1.4995;-5.5033,2.7571,-.4104;1.8617,.4533,-.5247;3.9787,1.0406,.2898;-1.2422,-2.507,-.043;4.9113,-.0763,-.0602;7.0814,-.7128,-1.1238;6.4066,1.658,-1.0685;-4.8935,.2224,-2.3444;3.5061,.7696,-1.6549;2.8211,2.1911,-.8997;-2.511,1.8056,-.7528;-4.68,1.0767,1.0206;-.9007,1.965,.6154;-6.2289,.7243,-.5857;-2.2644,.7441,2.8657;-1.2683,2.2113,2.7127;-2.9487,2.2113,2.1258;1.33,1.7556,1.0516;3.2048,1.5201,2.2174;3.3337,-.3169,1.8017;-5.5216,2.892,.6711;-4.6837,3.3368,-.835;-6.4476,3.0979,-.835;1.0297,.9044,-1.0654;2.0881,-.6047,-.6571;4.568,1.9353,.4908;7.5291,-1.1574,-.235;6.6024,-1.4913,-1.7175;7.8566,-.2283,-1.7175;6.5406,2.2378,-.1553;7.326,1.6838,-1.6534;5.5918,2.0846,-1.6534; g16 Output=mol.log NProcShared=64 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 1 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 25 25 25 26 26 26 14 18 13 16 27 23 23 24 10 13 15 21 22 28 29 24 25 26 11 12 30 13 16 31 14 17 32 15 23 20 33 34 35 36 19 21 37 22 38 39 40 41 42 43 44 24 45 46 47 48 49 50 51 1.7182 1.8119 1.2103 1.4284 0.96 1.3513 1.221 1.234 1.4773 1.3608 1.3641 1.4707 1.4702 1.01 1.01 1.3953 1.4573 1.4607 1.5614 1.5433 1.09 1.5438 1.5077 1.09 1.5188 1.5199 1.09 1.34 1.4592 1.5253 1.09 1.09 1.09 1.09 1.5254 1.5177 1.09 1.5277 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.4966 1.09 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 A97 A98 A99 A100 A101 14 16 10 10 13 21 21 21 22 22 28 24 24 25 7 7 7 11 11 12 10 10 10 13 13 16 10 10 10 14 14 17 2 2 7 1 1 12 7 7 14 3 3 3 11 11 20 12 12 12 34 34 35 1 1 1 19 19 21 18 18 18 22 22 38 16 16 16 40 40 41 8 8 8 18 18 43 8 8 8 19 19 24 4 4 5 6 6 9 9 9 9 46 46 47 9 9 9 49 49 50 1 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 27 13 15 15 22 28 29 28 29 29 25 26 26 11 12 30 12 30 30 13 16 31 16 31 31 14 17 32 17 32 32 7 11 11 12 15 15 14 23 23 11 20 33 20 33 33 34 35 36 35 36 36 19 21 37 21 37 37 22 38 39 38 39 39 40 41 42 41 42 42 18 43 44 43 44 44 19 24 45 24 45 45 5 15 15 9 22 22 46 47 48 47 48 48 49 50 51 50 51 51 100.122 109.4714 96.7807 110.88 126.5078 105.6364 107.5946 107.5942 107.5821 107.582 119.9998 122.337 122.3304 115.3326 85.9973 103.9096 132.5439 128.4603 113.0813 96.9352 86.2818 122.6057 119.6715 114.4703 126.5139 90.8981 102.5126 114.3148 113.6659 114.3321 112.3816 100.1621 132.9841 135.8911 90.8624 122.8392 126.6627 110.4962 111.5812 120.3033 128.0927 109.5165 108.9321 107.1886 111.3121 109.1091 110.6875 109.4711 109.4711 109.4711 109.4714 109.4713 109.4714 113.2381 112.4386 113.2701 103.5357 106.5683 107.0837 104.3505 107.8324 107.8322 107.8793 107.8795 120.0002 109.4711 109.471 109.4713 109.4714 109.4717 109.4708 102.9622 107.6746 107.6746 108.605 108.6052 119.9998 107.0586 106.7851 112.2642 112.1368 110.0038 108.5914 125.4402 109.8209 124.7389 124.1561 119.1886 116.6553 109.471 109.4713 109.4713 109.4711 109.4713 109.4713 109.4711 109.4714 109.4711 109.4715 109.4713 109.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 18 18 14 14 14 27 27 27 13 13 13 15 15 15 10 10 15 15 10 10 13 13 22 22 22 28 28 28 29 29 29 21 21 21 28 28 28 29 29 29 25 25 26 26 24 24 24 26 26 26 24 24 24 25 25 25 7 7 7 12 12 12 30 30 30 7 7 7 11 11 11 30 30 30 10 10 16 16 31 31 10 10 10 13 13 13 31 31 31 10 10 17 17 32 32 10 10 10 14 14 14 32 32 32 1 1 12 12 7 7 14 14 3 3 3 11 11 11 33 33 33 1 1 1 21 21 21 37 37 37 1 1 1 19 19 19 37 37 37 18 18 18 38 38 38 39 39 39 8 8 19 19 45 45 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 14 14 18 18 18 16 16 16 10 10 10 10 10 10 13 13 13 13 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 23 23 23 23 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 12 15 19 21 37 11 20 33 11 12 30 11 12 30 2 11 2 11 14 23 14 23 18 43 44 18 43 44 18 43 44 19 24 45 19 24 45 19 24 45 6 22 6 22 46 47 48 46 47 48 49 50 51 49 50 51 13 16 31 13 16 31 13 16 31 14 17 32 14 17 32 14 17 32 2 7 2 7 2 7 3 20 33 3 20 33 3 20 33 1 15 1 15 1 15 34 35 36 34 35 36 34 35 36 7 23 7 23 4 5 4 5 40 41 42 40 41 42 40 41 42 22 38 39 22 38 39 22 38 39 8 43 44 8 43 44 8 43 44 8 24 45 8 24 45 8 24 45 6 9 6 9 6 9 -60.5571 119.9986 -178.5127 -61.5828 59.9891 62.564 -175.4826 -55.6784 -2.2057 126.4765 -120.1876 -135.5664 -6.8842 106.4517 -172.4295 2.2255 -50.1159 124.5391 3.0624 -178.5382 -113.0138 65.3856 39.1331 153.7752 -75.5091 153.8309 -91.527 39.1887 -75.5644 39.0777 169.7933 -23.8712 96.4108 -144.6867 -138.5776 -18.2956 100.6069 90.8347 -148.8832 -29.9808 0.0001 -179.9936 -179.9989 0.0074 -66.0655 53.9342 173.9344 113.9335 -126.0668 -6.0665 64.7523 -175.2474 -55.2477 -115.2468 4.7536 124.7532 1.9344 -114.8853 132.4181 -102.6714 140.5089 27.8123 136.9233 20.1036 -92.5931 7.5586 -116.7329 129.0998 103.5786 -20.7129 -134.8802 -129.4822 106.2263 -7.941 172.2861 -2.0953 -63.4014 122.2172 47.5977 -126.7837 44.0462 -76.4692 161.0865 -57.873 -178.3884 59.1672 170.7544 50.239 -72.2054 174.1051 -6.3708 -61.6149 117.9092 51.6896 -128.7863 88.648 -151.3519 -31.3519 -29.0773 90.9227 -149.0772 -149.449 -29.4489 90.5511 -178.1326 3.6234 2.3659 -175.8781 31.9005 -148.1126 -149.9909 29.9961 -165.8294 -45.8294 74.1701 -44.9706 75.0294 -164.9711 76.5589 -163.4411 -43.4416 146.3069 -99.1617 31.7752 24.2588 138.7903 -90.2728 -88.5012 26.0303 156.9672 -161.6459 84.387 -47.6787 -39.0655 -153.0327 74.9016 73.3196 -40.6476 -172.7132 -0.8773 -117.6813 121.3626 -115.3756 127.8204 6.8643 113.621 -3.183 -124.1391 -90.8707 89.1233 26.0974 -153.9086 147.865 -32.141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 51 1.00e+00 60 F Berny optimization. local minimum Step number 47 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00078 0.00105 0.00266 0.00358 0.00445 0.00501 0.00547 0.00594 0.00759 0.00964 0.01066 0.01162 0.01231 0.01487 0.01528 0.01933 0.02072 0.02211 0.02420 0.02544 0.02999 0.03165 0.03591 0.03927 0.04022 0.04182 0.04415 0.04454 0.04567 0.04812 0.04972 0.05033 0.05102 0.05373 0.05560 0.05586 0.05618 0.05643 0.05677 0.05699 0.05897 0.06065 0.06138 0.06309 0.06443 0.06902 0.06956 0.07047 0.07244 0.07309 0.07398 0.07528 0.07613 0.07636 0.07677 0.08148 0.08594 0.09248 0.09515 0.10628 0.11025 0.12932 0.13205 0.14746 0.15647 0.15876 0.15943 0.15978 0.15990 0.16006 0.16033 0.16037 0.16083 0.16140 0.16187 0.16380 0.16584 0.16984 0.17683 0.18926 0.19773 0.19920 0.21269 0.22735 0.23417 0.24025 0.24612 0.24930 0.25035 0.25265 0.25382 0.25966 0.26842 0.27087 0.27776 0.28258 0.28697 0.29345 0.29704 0.29839 0.30243 0.30970 0.32399 0.33019 0.33745 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-2.01693 0.10688 2.19365 2.23607 -1.92331 0.16346 -0.04101 3.07935 3.12389 -0.03893 -2.12908 -0.03019 2.06977 0.99155 3.09044 -1.09279 1.91401 -2.28795 -0.20551 -1.20517 0.87606 2.95849 0.06278 -2.01204 1.98318 -1.79560 2.41277 0.12480 2.03231 -0.04250 -2.33047 0.33998 -1.76537 2.38839 2.05441 -0.05094 -2.18035 -1.76028 2.41755 0.28814 3.07109 -0.06673 -1.12651 2.01885 1.08176 -2.05606 0.82208 -1.27256 2.92114 -0.92437 -3.01901 1.17469 -3.13794 1.05061 -1.03888 2.97115 -0.29999 -1.15825 1.85379 0.96653 -2.30462 1.00412 3.09151 -1.10299 -0.98881 1.09857 -3.09593 3.13489 -1.06091 1.02777 -3.13920 -0.00631 0.12885 -3.02145 0.19217 -2.95130 -2.93963 0.20008 3.10299 -1.08056 1.00791 -1.03977 1.05986 -3.13486 1.03228 3.13191 -1.06281 2.81415 -1.35872 0.75239 0.69038 2.80070 -1.37138 -1.35320 0.75712 2.86823 -2.70377 1.50031 -0.69151 -0.63377 -2.71288 1.37848 1.39988 -0.67923 -2.87106 -0.47512 -2.47812 1.54760 -2.59362 1.68657 -0.57090 1.58887 -0.41412 -2.67159 -0.17374 2.98761 1.82345 -1.29838 -2.20612 0.95522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000050 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.742861e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 25 25 25 26 26 26 14 18 13 16 27 23 23 24 10 13 15 21 22 28 29 24 25 26 11 12 30 13 16 31 14 17 32 15 23 20 33 34 35 36 19 21 37 22 38 39 40 41 42 43 44 24 45 46 47 48 49 50 51 1.7749 1.8427 1.2142 1.4314 0.9673 1.2551 1.2643 1.2427 1.4835 1.3963 1.427 1.5165 1.5185 1.043 1.021 1.3418 1.4642 1.462 1.5584 1.556 1.0931 1.547 1.5344 1.0943 1.5408 1.539 1.0945 1.3557 1.5155 1.5242 1.1004 1.0942 1.0936 1.0945 1.5382 1.5317 1.0924 1.5443 1.0898 1.0952 1.0937 1.0948 1.0934 1.0886 1.0904 1.5458 1.0897 1.0942 1.0871 1.0944 1.0948 1.0934 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 14 16 10 10 13 21 21 21 22 22 28 24 24 25 7 7 7 11 11 12 10 10 10 13 13 16 10 10 10 14 14 17 2 2 7 1 1 12 7 7 14 3 3 3 11 11 20 12 12 12 34 34 35 1 1 1 19 19 21 18 18 18 22 22 38 16 16 16 40 40 41 8 8 8 18 18 43 8 8 8 19 19 24 4 4 5 6 6 9 9 9 9 46 46 47 9 9 9 49 49 50 1 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 27 13 15 15 22 28 29 28 29 29 25 26 26 11 12 30 12 30 30 13 16 31 16 31 31 14 17 32 17 32 32 7 11 11 12 15 15 14 23 23 11 20 33 20 33 33 34 35 36 35 36 36 19 21 37 21 37 37 22 38 39 38 39 39 40 41 42 41 42 42 18 43 44 43 44 44 19 24 45 24 45 45 5 15 15 9 22 22 46 47 48 47 48 48 49 50 51 50 51 51 102.5633 108.106 93.7707 110.2297 132.6889 108.9126 112.6701 111.7035 103.7154 111.1458 108.4346 119.4294 125.4517 115.1068 88.51 104.4001 111.4951 124.3805 113.4476 111.1633 85.2566 118.2398 114.1215 117.5896 110.2029 109.5784 100.365 115.8123 108.478 111.8885 111.8287 108.3326 132.7158 135.08 92.2039 124.6676 122.5935 112.3041 108.5447 122.518 128.9354 111.5324 106.9623 109.7881 112.2435 107.295 108.9999 111.3814 111.1179 110.5647 107.3185 108.5073 107.8071 109.5891 114.0553 110.4623 102.8818 109.3712 110.1714 103.966 112.3663 110.3647 111.6662 110.1789 108.2732 110.6831 110.7377 110.1093 108.4434 108.5631 108.2306 103.8515 109.0333 107.4493 115.1348 111.249 109.6956 104.509 105.0844 107.491 115.2001 111.6444 112.0947 128.5154 116.9853 114.4991 124.1073 117.1459 118.7362 109.5978 109.2302 109.7467 109.739 108.8 109.7146 110.4319 108.9478 111.8743 108.6421 108.8767 107.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 18 18 14 14 14 27 27 27 13 13 13 15 15 15 10 10 15 15 10 10 13 13 22 22 22 28 28 28 29 29 29 21 21 21 28 28 28 29 29 29 25 25 26 26 24 24 24 26 26 26 24 24 24 25 25 25 7 7 7 12 12 12 30 30 30 7 7 7 11 11 11 30 30 30 10 10 16 16 31 31 10 10 10 13 13 13 31 31 31 10 10 17 17 32 32 10 10 10 14 14 14 32 32 32 1 1 12 12 7 7 14 14 3 3 3 11 11 11 33 33 33 1 1 1 21 21 21 37 37 37 1 1 1 19 19 19 37 37 37 18 18 18 38 38 38 39 39 39 8 8 19 19 45 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 14 14 18 18 18 16 16 16 10 10 10 10 10 10 13 13 13 13 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 23 23 23 23 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 12 15 19 21 37 11 20 33 11 12 30 11 12 30 2 11 2 11 14 23 14 23 18 43 44 18 43 44 18 43 44 19 24 45 19 24 45 19 24 45 6 22 6 22 46 47 48 46 47 48 49 50 51 49 50 51 13 16 31 13 16 31 13 16 31 14 17 32 14 17 32 14 17 32 2 7 2 7 2 7 3 20 33 3 20 33 3 20 33 1 15 1 15 1 15 34 35 36 34 35 36 34 35 36 7 23 7 23 4 5 4 5 40 41 42 40 41 42 40 41 42 22 38 39 22 38 39 22 38 39 8 43 44 8 43 44 8 43 44 8 24 45 8 24 45 8 24 45 6 9 6 9 6 -28.6434 159.5124 168.2987 -76.9931 47.7306 69.3254 -167.5952 -49.4653 -3.9806 121.2256 -118.6609 -142.4365 -17.2304 102.8831 -175.7808 4.0116 -53.6239 126.1684 6.6345 -172.9052 -109.1684 71.2919 19.8024 143.021 -98.1533 134.3045 -102.4769 16.3488 -103.345 19.8736 138.6993 4.6369 126.3221 -114.1148 -115.5616 6.1236 125.6867 128.1173 -110.1975 9.3656 -2.3495 176.434 178.9857 -2.2307 -121.9869 -1.7294 118.5894 56.8119 177.0694 -62.6118 109.6646 -131.09 -11.7751 -69.0511 50.1943 169.5092 3.597 -115.2811 113.6282 -102.8804 138.2415 7.1508 116.4429 -2.4352 -133.5259 19.4793 -101.1484 136.8451 117.7094 -2.9183 -124.9249 -100.8565 138.5158 16.5093 175.9606 -3.8233 -64.5447 115.6714 61.98 -117.8038 47.1017 -72.9126 167.3687 -52.9624 -172.9767 67.3046 -179.7906 60.1952 -59.5235 170.2343 -17.1885 -66.363 106.2142 55.3778 -132.0449 57.532 177.1304 -63.1969 -56.6548 62.9436 -177.3837 179.6158 -60.7858 58.8869 -179.8627 -0.3617 7.3825 -173.1165 11.0104 -169.0971 -168.4286 11.4639 177.7883 -61.9115 57.7488 -59.5746 60.7256 -179.6142 59.1449 179.4451 -60.8947 161.2387 -77.8488 43.1087 39.5559 160.4684 -78.5742 -77.5326 43.3799 164.3374 -154.9145 85.9614 -39.6209 -36.3123 -155.4365 78.9812 80.2068 -38.9174 -164.4997 -27.2225 -141.9854 88.671 -148.6034 96.6337 -32.7098 91.0356 -23.7273 -153.0708 -9.9545 171.1774 104.4765 -74.3916 -126.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.2639999999997 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;2;3;4;5;6;1;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/rA:51nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7087,-1.0672,.7293;-5.0553,-1.1988,1.6363;-5.6754,.8611,-1.3824;-2.9648,-3.6706,.3829;-.8225,-3.432,1.0926;5.3017,.1442,-2.1863;-3.2126,-.8283,.1559;2.977,1.1145,-1.8364;6.2685,.7425,-.2059;-2.9394,.5894,-.1851;-4.2296,.9833,.5951;-1.4917,.8387,.3279;-4.3221,-.5205,.9459;-.9805,-.6111,.4309;-1.9914,-1.5145,.4282;-5.3928,1.6025,-.191;-1.3752,1.5848,1.669;1.6401,.347,.0026;3.1163,.265,.4274;-5.1019,3.0364,-.6181;1.7229,.3202,-1.5267;3.8484,1.1629,-.5937;-1.9309,-3.0121,.6527;5.2313,.6464,-1.0518;7.5667,.1872,-.5933;6.224,1.3455,1.1253;-6.0515,.0083,-1.1236;3.5833,.6483,-2.5456;2.7562,2.0545,-2.1683;-3.0119,.7635,-1.2618;-4.0436,1.5715,1.4989;-.9479,1.4091,-.4316;-6.2733,1.5969,.469;-1.9096,1.0587,2.4659;-.3309,1.6737,1.981;-1.7863,2.5956,1.5836;1.218,1.2962,.3404;3.2732,.6078,1.4499;3.478,-.766,.3515;-4.915,3.6689,.2543;-4.2228,3.0761,-1.2695;-5.954,3.445,-1.1682;.8788,.7736,-2.0434;1.8784,-.6938,-1.8963;3.8876,2.2,-.2615;7.8826,-.5566,.1443;7.479,-.2796,-1.5711;8.314,.9858,-.6311;6.3164,.5748,1.8973;7.0592,2.0438,1.2268;5.3021,1.8986,1.2889; Gaussian 16 GINC-ART GMALLOCI remark line goes here 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 0 358.2639999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;2;3;4;5;6;1;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/rA:51nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7087,-1.0672,.7293;-5.0553,-1.1988,1.6363;-5.6754,.8611,-1.3824;-2.9648,-3.6706,.3829;-.8225,-3.432,1.0926;5.3017,.1442,-2.1863;-3.2126,-.8283,.1559;2.977,1.1145,-1.8364;6.2685,.7425,-.2059;-2.9394,.5894,-.1851;-4.2296,.9833,.5951;-1.4917,.8387,.3279;-4.3221,-.5205,.9459;-.9805,-.6111,.4309;-1.9914,-1.5145,.4282;-5.3928,1.6025,-.191;-1.3752,1.5848,1.669;1.6401,.347,.0026;3.1163,.265,.4274;-5.1019,3.0364,-.6181;1.7229,.3202,-1.5267;3.8484,1.1629,-.5937;-1.9309,-3.0121,.6527;5.2313,.6464,-1.0518;7.5667,.1872,-.5933;6.224,1.3455,1.1253;-6.0515,.0083,-1.1236;3.5833,.6483,-2.5456;2.7562,2.0545,-2.1683;-3.0119,.7635,-1.2618;-4.0436,1.5715,1.4989;-.9479,1.4091,-.4316;-6.2733,1.5969,.469;-1.9096,1.0587,2.4659;-.3309,1.6737,1.981;-1.7863,2.5956,1.5836;1.218,1.2962,.3404;3.2732,.6078,1.4499;3.478,-.766,.3515;-4.915,3.6689,.2543;-4.2228,3.0761,-1.2695;-5.954,3.445,-1.1682;.8788,.7736,-2.0434;1.8784,-.6938,-1.8963;3.8876,2.2,-.2615;7.8826,-.5566,.1443;7.479,-.2796,-1.5711;8.314,.9858,-.6311;6.3164,.5748,1.8973;7.0592,2.0438,1.2268;5.3021,1.8986,1.2889; remark line goes here 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 1 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 25 25 25 26 26 26 14 18 13 16 27 23 23 24 10 13 15 21 22 28 29 24 25 26 11 12 30 13 16 31 14 17 32 15 23 20 33 34 35 36 19 21 37 22 38 39 40 41 42 43 44 24 45 46 47 48 49 50 51 1.7749 1.8427 1.2142 1.4314 0.9673 1.2551 1.2643 1.2427 1.4835 1.3963 1.427 1.5165 1.5185 1.043 1.021 1.3418 1.4642 1.462 1.5584 1.556 1.0931 1.547 1.5344 1.0943 1.5408 1.539 1.0945 1.3557 1.5155 1.5242 1.1004 1.0942 1.0936 1.0945 1.5382 1.5317 1.0924 1.5443 1.0898 1.0952 1.0937 1.0948 1.0934 1.0886 1.0904 1.5458 1.0897 1.0942 1.0871 1.0944 1.0948 1.0934 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A97 A98 A99 A100 A101 14 16 10 10 13 21 21 21 22 22 28 24 24 25 7 7 7 11 11 12 10 10 10 13 13 16 10 10 10 14 14 17 2 2 7 1 1 12 7 7 14 3 3 3 11 11 20 12 12 12 34 34 35 1 1 1 19 19 21 18 18 18 22 22 38 16 16 16 40 40 41 8 8 8 18 18 43 8 8 8 19 19 24 4 4 5 6 6 9 9 9 9 46 46 47 9 9 9 49 49 50 1 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 27 13 15 15 22 28 29 28 29 29 25 26 26 11 12 30 12 30 30 13 16 31 16 31 31 14 17 32 17 32 32 7 11 11 12 15 15 14 23 23 11 20 33 20 33 33 34 35 36 35 36 36 19 21 37 21 37 37 22 38 39 38 39 39 40 41 42 41 42 42 18 43 44 43 44 44 19 24 45 24 45 45 5 15 15 9 22 22 46 47 48 47 48 48 49 50 51 50 51 51 102.5633 108.106 93.7707 110.2297 132.6889 108.9126 112.6701 111.7035 103.7154 111.1458 108.4346 119.4294 125.4517 115.1068 88.51 104.4001 111.4951 124.3805 113.4476 111.1633 85.2566 118.2398 114.1215 117.5896 110.2029 109.5784 100.365 115.8123 108.478 111.8885 111.8287 108.3326 132.7158 135.08 92.2039 124.6676 122.5935 112.3041 108.5447 122.518 128.9354 111.5324 106.9623 109.7881 112.2435 107.295 108.9999 111.3814 111.1179 110.5647 107.3185 108.5073 107.8071 109.5891 114.0553 110.4623 102.8818 109.3712 110.1714 103.966 112.3663 110.3647 111.6662 110.1789 108.2732 110.6831 110.7377 110.1093 108.4434 108.5631 108.2306 103.8515 109.0333 107.4493 115.1348 111.249 109.6956 104.509 105.0844 107.491 115.2001 111.6444 112.0947 128.5154 116.9853 114.4991 124.1073 117.1459 118.7362 109.5978 109.2302 109.7467 109.739 108.8 109.7146 110.4319 108.9478 111.8743 108.6421 108.8767 107.9847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 18 18 14 14 14 27 27 27 13 13 13 15 15 15 10 10 15 15 10 10 13 13 22 22 22 28 28 28 29 29 29 21 21 21 28 28 28 29 29 29 25 25 26 26 24 24 24 26 26 26 24 24 24 25 25 25 7 7 7 12 12 12 30 30 30 7 7 7 11 11 11 30 30 30 10 10 16 16 31 31 10 10 10 13 13 13 31 31 31 10 10 17 17 32 32 10 10 10 14 14 14 32 32 32 1 1 12 12 7 7 14 14 3 3 3 11 11 11 33 33 33 1 1 1 21 21 21 37 37 37 1 1 1 19 19 19 37 37 37 18 18 18 38 38 38 39 39 39 8 8 19 19 45 45 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 14 14 18 18 18 16 16 16 10 10 10 10 10 10 13 13 13 13 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 23 23 23 23 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 12 15 19 21 37 11 20 33 11 12 30 11 12 30 2 11 2 11 14 23 14 23 18 43 44 18 43 44 18 43 44 19 24 45 19 24 45 19 24 45 6 22 6 22 46 47 48 46 47 48 49 50 51 49 50 51 13 16 31 13 16 31 13 16 31 14 17 32 14 17 32 14 17 32 2 7 2 7 2 7 3 20 33 3 20 33 3 20 33 1 15 1 15 1 15 34 35 36 34 35 36 34 35 36 7 23 7 23 4 5 4 5 40 41 42 40 41 42 40 41 42 22 38 39 22 38 39 22 38 39 8 43 44 8 43 44 8 43 44 8 24 45 8 24 45 8 24 45 6 9 6 9 6 9 -28.6434 159.5124 168.2987 -76.9931 47.7306 69.3254 -167.5952 -49.4653 -3.9806 121.2256 -118.6609 -142.4365 -17.2304 102.8831 -175.7808 4.0116 -53.6239 126.1684 6.6345 -172.9052 -109.1684 71.2919 19.8024 143.021 -98.1533 134.3045 -102.4769 16.3488 -103.345 19.8736 138.6993 4.6369 126.3221 -114.1148 -115.5616 6.1236 125.6867 128.1173 -110.1975 9.3656 -2.3495 176.434 178.9857 -2.2307 -121.9869 -1.7294 118.5894 56.8119 177.0694 -62.6118 109.6646 -131.09 -11.7751 -69.0511 50.1943 169.5092 3.597 -115.2811 113.6282 -102.8804 138.2415 7.1508 116.4429 -2.4352 -133.5259 19.4793 -101.1484 136.8451 117.7094 -2.9183 -124.9249 -100.8565 138.5158 16.5093 175.9606 -3.8233 -64.5447 115.6714 61.98 -117.8038 47.1017 -72.9126 167.3687 -52.9624 -172.9767 67.3046 -179.7906 60.1952 -59.5235 170.2343 -17.1885 -66.363 106.2142 55.3778 -132.0449 57.532 177.1304 -63.1969 -56.6548 62.9436 -177.3837 179.6158 -60.7858 58.8869 -179.8627 -0.3617 7.3825 -173.1165 11.0104 -169.0971 -168.4286 11.4639 177.7883 -61.9115 57.7488 -59.5746 60.7256 -179.6142 59.1449 179.4451 -60.8947 161.2387 -77.8488 43.1087 39.5559 160.4684 -78.5742 -77.5326 43.3799 164.3374 -154.9145 85.9614 -39.6209 -36.3123 -155.4365 78.9812 80.2068 -38.9174 -164.4997 -27.2225 -141.9854 88.671 -148.6034 96.6337 -32.7098 91.0356 -23.7273 -153.0708 -9.9545 171.1774 104.4765 -74.3916 -126.4013 54.7305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00083 0.00105 0.00217 0.00254 0.00300 0.00342 0.00364 0.00434 0.00513 0.00567 0.00585 0.00826 0.01044 0.01138 0.01276 0.01614 0.01730 0.01818 0.01952 0.02133 0.02766 0.02821 0.03233 0.03339 0.03733 0.03803 0.03831 0.03926 0.04071 0.04114 0.04208 0.04356 0.04488 0.04536 0.04580 0.04590 0.04648 0.04742 0.04847 0.04956 0.05018 0.05175 0.05472 0.05617 0.05634 0.05867 0.05968 0.06031 0.06144 0.06189 0.06201 0.06328 0.06377 0.06633 0.06687 0.06901 0.06996 0.08660 0.09362 0.09475 0.10461 0.11276 0.11656 0.12176 0.12388 0.12725 0.13056 0.13181 0.13236 0.13272 0.14262 0.14852 0.15127 0.15569 0.16072 0.16876 0.16977 0.17068 0.17374 0.17683 0.17940 0.17987 0.18637 0.19158 0.19263 0.19622 0.20104 0.20234 0.20459 0.20905 0.21597 0.22025 0.22644 0.22873 0.22943 0.23213 0.24644 0.25784 0.26239 0.26386 0.27425 0.27453 0.28237 0.28622 0.28913 0.29587 0.30469 0.31491 0.32697 0.33324 0.33359 0.33611 0.33686 0.33714 0.33828 0.33835 0.33882 0.33900 0.34064 0.34113 0.34140 0.34178 0.34215 0.34669 0.34699 0.34814 0.34972 0.35226 0.35534 0.35573 0.35767 0.36127 0.36496 0.37037 0.37123 0.40893 0.44027 0.45123 0.45746 0.52014 0.52794 0.58105 0.58391 0.75133 0.75866 0.83772 Angle between quadratic step and forces= 65.03 degrees. 1 2 0.00000684 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 A97 A98 A99 A100 A101 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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 3.35414 3.48228 2.29459 2.70494 1.82792 2.37171 2.38917 2.34832 2.80341 2.63871 2.69669 2.86575 2.86956 1.97102 1.92943 2.53567 2.76688 2.76286 2.94492 2.94046 2.06565 2.92338 2.89953 2.06793 2.91161 2.90829 2.06836 2.56196 2.86394 2.88028 2.07955 2.06777 2.06654 2.06835 2.90686 2.89457 2.06438 2.91830 2.05949 2.06972 2.06670 2.06892 2.06632 2.05717 2.06061 2.92105 2.05925 2.06765 2.05436 2.06804 2.06887 2.06624 2.05500 1.79007 1.88681 1.63661 1.92387 2.31586 1.90088 1.96646 1.94959 1.81017 1.93986 1.89254 2.08444 2.18954 2.00899 1.54479 1.82212 1.94596 2.17085 1.98004 1.94017 1.48801 2.06367 1.99180 2.05233 1.92340 1.91250 1.75170 2.02131 1.89330 1.95282 1.95178 1.89076 2.31633 2.35759 1.60926 2.17586 2.13966 1.96008 1.89446 2.13834 2.25035 1.94661 1.86684 1.91616 1.95902 1.87265 1.90241 1.94397 1.93937 1.92972 1.87306 1.89381 1.88159 1.91269 1.99064 1.92793 1.79563 1.90889 1.92285 1.81455 1.96116 1.92623 1.94894 1.92298 1.88972 1.93178 1.93274 1.92177 1.89269 1.89478 1.88898 1.81255 1.90299 1.87534 2.00948 1.94166 1.91455 1.82403 1.83407 1.87607 2.01062 1.94856 1.95642 2.24302 2.04178 1.99839 2.16608 2.04458 2.07234 1.91284 1.90643 1.91544 1.91531 1.89892 1.91488 1.92740 1.90150 1.95257 1.89616 1.90026 1.88469 -0.49992 2.78402 2.93737 -1.34378 0.83306 1.20996 -2.92509 -0.86333 -0.06947 2.11579 -2.07102 -2.48599 -0.30073 1.79565 -3.06795 0.07001 -0.93591 2.20205 0.11579 -3.01777 -1.90535 1.24428 0.34562 2.49619 -1.71310 2.34406 -1.78856 0.28534 -1.80371 0.34686 2.42076 0.08093 2.20474 -1.99168 -2.01693 0.10688 2.19365 2.23607 -1.92331 0.16346 -0.04101 3.07935 3.12389 -0.03893 -2.12907 -0.03018 2.06978 0.99156 3.09044 -1.09278 1.91401 -2.28795 -0.20551 -1.20517 0.87606 2.95849 0.06278 -2.01204 1.98319 -1.79560 2.41277 0.12481 2.03231 -0.04250 -2.33047 0.33998 -1.76537 2.38840 2.05442 -0.05093 -2.18035 -1.76028 2.41756 0.28814 3.07109 -0.06673 -1.12652 2.01885 1.08176 -2.05606 0.82208 -1.27256 2.92114 -0.92437 -3.01901 1.17469 -3.13794 1.05060 -1.03888 2.97115 -0.30000 -1.15825 1.85379 0.96653 -2.30462 1.00412 3.09151 -1.10299 -0.98881 1.09857 -3.09593 3.13489 -1.06091 1.02777 -3.13920 -0.00631 0.12885 -3.02145 0.19217 -2.95130 -2.93963 0.20008 3.10299 -1.08056 1.00791 -1.03977 1.05986 -3.13486 1.03227 3.13191 -1.06281 2.81415 -1.35872 0.75239 0.69038 2.80070 -1.37138 -1.35320 0.75712 2.86823 -2.70377 1.50031 -0.69152 -0.63377 -2.71288 1.37848 1.39987 -0.67924 -2.87106 -0.47512 -2.47811 1.54760 -2.59362 1.68658 -0.57089 1.58887 -0.41412 -2.67159 -0.17374 2.98761 1.82346 -1.29838 -2.20612 0.95523 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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1.81255 1.90299 1.87534 2.00948 1.94166 1.91455 1.82403 1.83407 1.87607 2.01062 1.94856 1.95642 2.24302 2.04178 1.99839 2.16608 2.04458 2.07234 1.91284 1.90643 1.91544 1.91531 1.89892 1.91488 1.92740 1.90150 1.95258 1.89616 1.90026 1.88469 -0.49993 2.78401 2.93737 -1.34378 0.83306 1.21000 -2.92505 -0.86329 -0.06947 2.11579 -2.07102 -2.48599 -0.30073 1.79565 -3.06796 0.07001 -0.93592 2.20205 0.11579 -3.01777 -1.90535 1.24428 0.34562 2.49619 -1.71310 2.34406 -1.78856 0.28534 -1.80371 0.34686 2.42076 0.08093 2.20474 -1.99168 -2.01693 0.10688 2.19365 2.23607 -1.92331 0.16346 -0.04101 3.07935 3.12389 -0.03893 -2.12907 -0.03018 2.06978 0.99155 3.09044 -1.09278 1.91401 -2.28795 -0.20551 -1.20516 0.87606 2.95850 0.06278 -2.01204 1.98318 -1.79560 2.41277 0.12480 2.03231 -0.04250 -2.33047 0.33998 -1.76537 2.38840 2.05442 -0.05093 -2.18035 -1.76028 2.41756 0.28814 3.07109 -0.06673 -1.12651 2.01885 1.08176 -2.05606 0.82209 -1.27256 2.92114 -0.92436 -3.01901 1.17469 -3.13793 1.05061 -1.03888 2.97115 -0.29999 -1.15825 1.85379 0.96653 -2.30462 1.00412 3.09151 -1.10299 -0.98881 1.09857 -3.09593 3.13489 -1.06091 1.02777 -3.13920 -0.00631 0.12885 -3.02145 0.19217 -2.95130 -2.93963 0.20009 3.10300 -1.08055 1.00791 -1.03976 1.05987 -3.13485 1.03228 3.13192 -1.06280 2.81415 -1.35872 0.75239 0.69038 2.80070 -1.37138 -1.35320 0.75712 2.86823 -2.70377 1.50031 -0.69152 -0.63377 -2.71288 1.37848 1.39987 -0.67924 -2.87106 -0.47512 -2.47811 1.54760 -2.59362 1.68658 -0.57089 1.58887 -0.41412 -2.67159 -0.17374 2.98761 1.82346 -1.29838 -2.20612 0.95523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000078 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -9.766550e-12 6-31G(d,p) (6D, 7F) 51 51 51 1.00e+00 60 F 0.3792111 0.0777416 0.0702937 1 -1601.44556540 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 2.71D+02 8.93D+00. AX will form 3 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 5.07D+01 1.29D+00. 154 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 4.46D-01 8.47D-02. 153 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 2.83D-03 8.27D-03. 153 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 6.52D-06 3.38D-04. 102 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 8.98D-09 9.41D-06. 21 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 1.02D-11 2.64D-07. 6 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 1.07D-14 8.28D-09. 2 vectors produced by pass 8 Test12= 4.25D-14 1.00D-09 XBig12= 5.66D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.58D-15 Solved reduced A of dimension 903 with 156 vectors. Isotropic polarizability for W= 0.000000 302.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT97485.900S 2021-10-17T06:21:48.000 -19.06196 -14.46144 -14.39742 -14.35837 -10.32113 -10.29258 -10.28059 -10.26184 -10.25401 -10.24477 -10.24462 -10.23356 -10.22636 -10.22514 -10.22326 -10.21732 -10.21359 -10.21147 -10.20062 -10.18302 -10.17768 -7.95355 -5.91882 -5.91491 -5.90860 -1.07215 -1.04541 -1.02076 -1.01669 -0.99767 -0.97016 -0.96117 -0.90939 -0.85035 -0.82145 -0.79941 -0.79059 -0.75718 -0.73696 -0.73399 -0.72377 -0.69027 -0.67148 -0.66009 -0.62713 -0.61390 -0.60050 -0.59314 -0.57881 -0.55852 -0.55045 -0.54692 -0.51842 -0.51438 -0.50612 -0.49543 -0.49014 -0.48772 -0.47328 -0.47007 -0.46103 -0.44843 -0.44523 -0.43668 -0.42585 -0.42065 -0.41814 -0.41606 -0.41208 -0.40529 -0.40447 -0.39986 -0.39926 -0.39360 -0.38977 -0.38485 -0.38261 -0.37864 -0.37759 -0.37595 -0.37141 -0.36753 -0.35941 -0.35378 -0.34920 -0.32757 -0.31938 -0.30058 -0.29444 -0.27595 -0.26814 -0.26678 -0.26204 -0.22257 -0.21837 -0.20732 -0.19661 -0.01764 -0.00637 0.01242 0.02455 0.04001 0.06170 0.07532 0.07647 0.08350 0.08952 0.09359 0.10111 0.10718 0.11083 0.11912 0.13034 0.13162 0.13889 0.14134 0.14165 0.14642 0.14993 0.15322 0.15494 0.15800 0.15946 0.16663 0.17211 0.17444 0.18071 0.18276 0.18748 0.19179 0.19588 0.19878 0.20554 0.20802 0.20981 0.22035 0.22263 0.23358 0.24057 0.24938 0.25357 0.26781 0.26957 0.28552 0.29681 0.30809 0.32473 0.32783 0.33604 0.34301 0.35353 0.36924 0.38788 0.39684 0.41015 0.44113 0.45767 0.46258 0.47003 0.47912 0.48279 0.49151 0.50263 0.50384 0.51859 0.52144 0.52533 0.53362 0.54540 0.55663 0.55728 0.56243 0.56721 0.57453 0.58376 0.58972 0.60258 0.60959 0.61165 0.61687 0.62191 0.63274 0.63484 0.64455 0.64809 0.65234 0.65909 0.67066 0.68284 0.68421 0.68733 0.69049 0.70009 0.70444 0.70620 0.71582 0.72430 0.73523 0.74446 0.75047 0.75818 0.76038 0.76348 0.76543 0.77969 0.78706 0.79230 0.79853 0.80466 0.81163 0.81403 0.82125 0.82468 0.83244 0.83434 0.83955 0.84672 0.85124 0.85559 0.85887 0.86331 0.87150 0.87301 0.88370 0.88750 0.89042 0.89473 0.90227 0.90904 0.91197 0.91594 0.91904 0.92157 0.92596 0.93783 0.93846 0.94462 0.95310 0.95517 0.96121 0.97633 0.98212 0.98841 0.99221 0.99391 1.00002 1.00867 1.02119 1.02876 1.03132 1.03604 1.05685 1.05906 1.06621 1.08210 1.08485 1.09572 1.10138 1.12748 1.13529 1.15552 1.16197 1.16971 1.18133 1.19267 1.22304 1.22846 1.25973 1.26414 1.27958 1.28416 1.29467 1.31670 1.31881 1.34026 1.35256 1.36469 1.39355 1.40303 1.41307 1.41985 1.44036 1.47435 1.48029 1.49082 1.49334 1.49474 1.50799 1.51770 1.53045 1.54856 1.55880 1.56887 1.58252 1.59417 1.61525 1.62048 1.62493 1.63418 1.66121 1.66971 1.68382 1.69441 1.69937 1.70474 1.70656 1.71410 1.72223 1.72890 1.73824 1.75525 1.76330 1.77031 1.77360 1.78077 1.78871 1.79812 1.81107 1.82241 1.82292 1.83058 1.83437 1.84105 1.84969 1.85126 1.85943 1.87195 1.87630 1.88774 1.89073 1.89917 1.91224 1.92044 1.92588 1.93316 1.93816 1.95198 1.95709 1.97825 1.98546 1.98792 1.99047 2.00716 2.01199 2.01357 2.02176 2.02283 2.02912 2.03362 2.03779 2.03873 2.04315 2.04759 2.04893 2.06040 2.07066 2.07415 2.08228 2.08595 2.09931 2.10110 2.10462 2.10703 2.12111 2.12223 2.13827 2.15100 2.16608 2.17338 2.18056 2.18959 2.20662 2.21276 2.22774 2.23169 2.25362 2.25928 2.27287 2.29583 2.29965 2.30246 2.31491 2.32621 2.33695 2.34348 2.34758 2.35412 2.35898 2.36923 2.38202 2.39784 2.40220 2.41218 2.43052 2.43853 2.44616 2.45273 2.46306 2.47323 2.47783 2.48893 2.51698 2.52306 2.52502 2.53088 2.54807 2.56173 2.58903 2.59446 2.59789 2.60094 2.61515 2.62247 2.64351 2.64656 2.65467 2.65950 2.66957 2.67904 2.68733 2.70009 2.70295 2.70744 2.71383 2.72776 2.73247 2.74057 2.74658 2.74985 2.75982 2.76836 2.77048 2.78633 2.79497 2.79857 2.80605 2.82089 2.82695 2.83770 2.84254 2.85420 2.85871 2.86743 2.88828 2.89192 2.89679 2.89987 2.91357 2.92040 2.93417 2.94178 2.94619 2.97884 2.99410 3.00792 3.01466 3.01823 3.07366 3.10154 3.11415 3.13216 3.17700 3.18534 3.20695 3.21550 3.22499 3.24448 3.26868 3.27407 3.28255 3.33282 3.34473 3.36088 3.38616 3.39094 3.41346 3.42097 3.42401 3.43180 3.43661 3.44501 3.46606 3.46750 3.47261 3.48497 3.48996 3.50306 3.51264 3.89952 3.95295 3.96151 4.00593 4.11687 4.15428 4.18792 4.20562 4.22201 4.29044 4.32789 4.37935 4.39170 4.42228 4.45400 4.47120 4.51149 4.56305 4.57629 4.63786 4.64468 4.68127 4.69606 4.74806 4.77935 4.93990 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 51 S O O O O O N N N 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 H H H 0.151693 -0.519118 -0.572789 -0.650177 -0.635671 -0.570505 -0.493258 -0.499431 -0.436198 0.079080 -0.198129 -0.107703 0.529089 -0.188825 0.206249 0.163503 -0.320751 -0.285988 -0.200722 -0.320771 -0.054087 -0.071599 0.495961 0.644333 -0.191304 -0.189571 0.328283 0.365355 0.372963 0.119965 0.137124 0.117272 0.104203 0.118530 0.117952 0.122393 0.175282 0.168247 0.161830 0.117499 0.116870 0.117003 0.184649 0.186355 0.203448 0.145430 0.156227 0.145648 0.155272 0.152229 0.146656 -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 S O O O O O N N N C C C C C C C C C C C C C C C C C 0.151693 -0.519118 -0.244505 -0.650177 -0.635671 -0.570505 -0.493258 0.238888 -0.436198 0.199045 -0.061005 0.009569 0.529089 -0.188825 0.206249 0.267706 0.038124 -0.110706 0.129355 0.030602 0.316917 0.131849 0.495961 0.644333 0.256002 0.264586 -0.00001 391.327 22.512 276.928 0.688 -6.721 239.941 408.424 34.795 317.315 2.444 -4.533 291.571 -3.4594 -0.0025 -0.0018 -0.0010 4.4423 10.8139 16.4816 27.7680 32.5081 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4040 27.5874 32.4053 49.8789 57.4265 60.9178 64.4649 74.2158 89.0190 92.0100 100.6432 106.6021 117.0457 124.2703 130.3479 136.3699 156.7026 189.5317 211.0381 228.4164 234.7605 239.9883 246.3726 257.6622 261.9920 289.3995 304.3496 314.9953 329.7107 354.6924 368.5052 389.5812 398.1660 401.6029 441.5080 444.7988 455.8185 496.8009 532.3574 554.7250 581.2009 599.7410 601.4290 663.1626 668.0888 691.1325 714.2846 766.7031 767.9857 772.5716 807.1893 826.2809 844.2862 865.1136 874.0359 881.8038 897.9214 931.0162 933.7803 948.2426 956.6581 989.7600 993.4110 995.3532 1023.2054 1042.6527 1047.7379 1066.5078 1068.2111 1076.0775 1080.2317 1089.3457 1100.0225 1115.5912 1125.0598 1125.7938 1155.3939 1175.1560 1177.1870 1183.4848 1208.5726 1210.9900 1225.2576 1252.4569 1270.0670 1273.0728 1277.9023 1279.5245 1288.7615 1314.5558 1319.3659 1326.4106 1340.3803 1350.9702 1364.7875 1368.9973 1374.1121 1379.3119 1384.8614 1393.8882 1400.0126 1411.2799 1418.7905 1439.8215 1445.0227 1463.4119 1484.1159 1488.3355 1490.7260 1497.9824 1500.9999 1503.7999 1505.6487 1507.5472 1507.7153 1515.0225 1551.0313 1615.9885 1638.1154 1697.9160 1720.9092 1818.8305 3004.7945 3049.0707 3051.8882 3055.4347 3059.6644 3067.1364 3073.4455 3094.7947 3096.3273 3111.0417 3117.7544 3121.7843 3123.5230 3124.0142 3125.1890 3125.2930 3134.4611 3138.7041 3161.9313 3169.1856 3192.2138 3192.8962 3200.1372 3517.6620 3802.3672 4.8072 5.5124 5.6226 4.7562 4.1615 3.4082 3.7353 4.5216 5.6875 1.9279 2.0331 2.1631 4.3695 2.3001 3.1260 3.7004 4.5125 4.9212 3.2673 3.6200 1.7025 1.7018 1.8853 1.5486 2.8339 1.3661 2.3630 4.4826 4.7300 3.7262 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