Gaussian 16 GINC-A2 NSOISAENG cycloadditions opt ES64L-G16RevC.01 5-Jul-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 75 148 148 773 (6D, 7F) 6-31G(d,p) 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] RM062X 6-31G(d,p) FOpt #p opt=gdiis freq=noraman m062x/6-31g(d,p) scrf=(smd,solvent=thf) em=gd3 scf=(maxconventionalcyc=128,xqc) temperature=195.15 521.3993699999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;75;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:75nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.655,.2132,-.128;.35,.498,-.0903;-.3117,1.3094,.9603;.1546,2.5393,1.3757;1.0448,3.3786,.6749;-.3368,2.9686,2.2408;1.1884,4.3676,1.1616;1.6117,3.1716,-.3982;-1.3607,.7683,1.4494;-.4815,-.151,-.9327;2.2655,-.8206,-1.0306;1.5485,-1.6078,-1.2722;2.6174,-.3568,-1.9604;3.6702,-.5648,.8078;4.191,-2.4908,-.6534;4.154,-3.5284,.4744;3.1322,-3.8576,.6511;4.7599,-4.3895,.2067;4.545,-3.0967,1.3915;5.6271,-2.0149,-.9013;5.6379,-1.232,-1.6573;6.0513,-1.612,.0148;6.2461,-2.8415,-1.2389;3.6392,-3.1179,-1.9343;3.6262,-2.401,-2.7504;4.2842,-3.9448,-2.2205;2.6369,-3.5105,-1.7854;3.3792,-1.3302,-.2499;4.5293,-.7494,1.6532;2.737,.6637,.7852;2.4188,.9849,1.7761;3.6299,1.7394,.1782;4.0777,1.7071,-.9417;3.9753,2.6365,1.0979;4.8507,3.6794,.6728;5.0371,4.2888,1.553;5.7802,3.2564,.2867;4.3685,4.264,-.113;-2.0798,-.4317,-.7217;-2.4915,-1.282,-2.4061;-2.1883,-.3333,-3.5675;-2.3853,-.8221,-4.522;-2.8067,.5603,-3.5077;-1.1448,-.0275,-3.55;-1.6644,-2.5569,-2.5802;-.6034,-2.3213,-2.5826;-1.8618,-3.2592,-1.7727;-1.9072,-3.043,-3.5253;-3.9726,-1.6513,-2.4501;-4.2101,-2.3704,-1.6705;-4.5932,-.7681,-2.318;-4.2222,-2.0999,-3.4116;-2.3702,-1.6957,.6741;-3.6301,-2.0756,1.1358;-1.2632,-2.3261,1.2399;-3.7771,-3.036,2.1262;-4.5172,-1.6746,.6651;-1.4002,-3.288,2.2244;-.2755,-2.0608,.8929;-2.6606,-3.6447,2.6754;-4.767,-3.3343,2.444;-.522,-3.7681,2.6329;-2.7714,-4.4047,3.4355;-3.0707,1.1888,-.6142;-4.3788,1.3057,-.1473;-2.4345,2.3515,-1.0438;-5.0178,2.536,-.0937;-4.9388,.4171,.1154;-3.0644,3.582,-.9942;-1.4253,2.2935,-1.425;-4.3593,3.6805,-.5125;-6.0433,2.5963,.2455;-2.5417,4.4636,-1.3381;-4.8555,4.6397,-.4805;-3.0604,.558,2.2627; g16 Output=1.log nprocshared=16 mem=32GB #p opt=gdiis freq=noraman m062x/6-31g(d,p) scrf=(smd,solvent=thf) em=g 1/18=20,19=11,26=3,38=1,112=195150/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55,124=31/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=20,85=128/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=20,85=128/2,8 7//1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 cycloadditions opt 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 12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 23 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 22.9897697 0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/l101.exe) 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 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 1 1 1 2 2 3 3 4 4 5 5 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71 2 11 30 3 10 4 9 5 6 7 8 75 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 35 36 37 38 40 53 64 75 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74 1.3363 1.502 1.4858 1.4833 1.3498 1.3794 1.2776 1.41 1.0836 1.1116 1.2311 1.896 1.6364 1.0919 1.097 1.4524 1.3377 1.2193 1.5429 1.533 1.533 1.5291 1.4727 1.0879 1.0864 1.0864 1.0884 1.0869 1.0865 1.0864 1.0871 1.0867 1.0892 1.5241 1.2066 1.3303 1.4264 1.0867 1.0919 1.0917 1.9312 1.9053 1.9025 3.2936 1.53 1.5297 1.5271 1.0903 1.0884 1.0876 1.0868 1.0882 1.0901 1.0869 1.0875 1.09 1.3946 1.3939 1.3874 1.0813 1.3832 1.0799 1.3851 1.0816 1.3854 1.081 1.0805 1.3939 1.3933 1.3874 1.0827 1.3832 1.0803 1.3852 1.0819 1.3851 1.081 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 11 1 1 3 2 2 4 3 3 5 4 4 7 3 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 34 34 34 36 36 37 10 10 10 10 40 40 40 53 53 64 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 75 11 30 30 3 10 10 4 9 9 5 6 6 7 8 8 75 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 14 31 32 31 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 75 53 64 75 64 75 75 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 39 124.094 128.9977 106.381 124.903 118.7849 115.4852 123.3876 113.934 122.6782 126.4745 116.1234 116.5782 113.1696 128.6045 118.1476 161.3032 127.1297 111.2427 110.412 103.3083 109.1397 111.6818 110.9723 127.9433 108.2032 123.8392 110.5944 109.2644 108.572 109.2658 108.4235 110.7146 110.3035 109.9795 110.0793 108.9112 108.734 108.7964 110.1797 110.146 110.348 108.3567 109.0126 108.7515 111.2841 108.5641 111.4853 108.1393 109.2843 107.9657 113.0183 123.5052 123.204 102.0082 115.835 113.325 113.4593 102.3267 108.9872 124.6199 110.653 124.2945 116.5055 105.8984 110.16 109.5748 110.9569 111.0087 109.1988 99.862 110.9234 111.7094 110.861 108.3199 108.256 149.219 116.3801 59.348 62.4708 110.2927 110.5486 109.7769 108.86 108.6796 108.6377 110.5321 110.7816 110.6252 108.2706 108.2736 108.2686 110.3294 110.8132 110.4817 108.5818 108.1902 108.367 110.5684 110.7086 110.3072 108.9973 108.0816 108.0983 124.1202 118.4485 117.3798 121.3713 119.7403 118.7189 121.6514 118.9971 119.3494 120.1264 119.8417 119.9957 120.0603 119.8232 120.1131 119.4087 120.3597 120.2213 125.3921 117.1034 117.504 121.3013 119.86 118.698 121.5609 119.3746 119.0645 120.1369 119.876 119.957 120.0956 119.5922 120.3113 119.3929 120.4148 120.184 51.5161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 11 11 30 30 2 2 2 30 30 30 2 2 2 11 11 11 1 1 10 10 1 3 2 2 9 9 2 4 3 3 6 6 3 2 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 33 32 32 32 10 10 10 53 53 53 64 64 64 75 75 75 10 10 40 40 64 64 75 75 10 10 40 40 53 53 75 75 10 40 53 64 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 2 2 2 2 11 11 11 11 11 11 30 30 30 30 30 30 3 3 3 3 10 10 4 4 4 4 9 9 5 5 5 5 75 39 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 64 64 64 64 64 64 64 64 75 75 75 75 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71 3 10 3 10 12 13 28 12 13 28 14 31 32 14 31 32 4 9 4 9 39 39 5 6 5 6 75 75 7 8 7 8 39 40 53 64 75 14 15 14 15 14 15 11 15 11 15 1 31 32 1 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 65 66 9 9 9 9 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74 167.3765 -1.7174 -3.1284 -172.2223 -27.5246 93.8078 -147.4767 144.7961 -93.8714 24.844 145.845 22.1215 -104.9226 -25.969 -149.6925 83.2635 49.3049 -130.8412 -141.2801 38.5738 154.4217 -15.6804 18.892 -171.9186 -160.9493 8.2401 -152.0417 27.8133 173.7976 -2.8823 4.6512 -172.0287 119.9889 176.3432 -69.5759 62.0473 -5.578 -13.5942 172.2385 -133.2449 52.5879 104.7318 -69.4354 178.499 -7.3136 -2.8447 171.3427 18.1558 143.4645 -99.2855 -163.12 -37.8113 79.4388 179.5954 -60.2579 59.6049 -60.0922 60.0545 179.9172 60.7521 -179.1012 -59.2385 -176.3113 -56.8244 63.2588 63.3772 -177.1359 -57.0526 -57.3779 62.109 -177.8078 178.505 -62.5946 56.2128 -60.3719 58.5285 177.3359 58.9754 177.8758 -63.3167 -123.703 62.7152 116.0953 -57.4864 -3.7581 -177.3398 -45.1122 142.1765 63.9224 -108.7889 -175.6714 11.6173 177.9886 5.2489 -178.5802 -58.5317 61.6237 -60.3475 60.095 179.9281 -176.4124 -55.9699 63.8632 56.5691 177.0116 -63.1553 123.1621 -116.3954 3.4377 176.1022 -6.5802 -75.25 102.0676 46.9288 -135.7536 73.5939 -109.0885 -164.8842 15.3893 86.1226 -93.6039 -36.0897 144.1838 -61.8984 118.3751 5.3068 -178.3938 107.922 -99.0385 177.9622 -62.0247 58.047 56.511 176.5241 -63.4042 -61.6519 58.3612 178.4329 -61.1593 59.1312 179.2526 60.1356 -179.5739 -59.4525 178.325 -61.3845 58.7369 -62.5201 58.3812 177.9857 176.7753 -62.3234 57.2811 58.4718 179.3731 -61.0223 177.8037 2.5961 0.4597 -174.7479 -177.7249 1.7389 -0.2256 179.2382 -0.2736 -178.0841 174.9817 -2.8288 -0.1965 179.1365 -179.6584 -0.3254 -0.1609 -178.9943 177.6462 -1.1872 0.3915 179.2266 -178.9395 -0.1045 179.3715 -4.9974 -0.903 174.7281 -179.3626 0.6267 0.8888 -179.1219 0.2057 178.2099 -175.4749 2.5293 -0.1738 -179.8536 179.8369 0.1571 0.5369 179.4881 -177.4657 1.4855 -0.5531 -179.5068 179.1244 0.1707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 773 A 773 A 1392 773 5174.8716145772 75 1.00e+00 60 T IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 773 RedAO= T EigKep= 4.31D-04 NBF= 773 NBsUse= 773 1.00D-06 EigRej= -1.00D+00 NBFU= 773 Berny optimization. local minimum Step number 100 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00151 0.00240 0.00288 0.00313 0.00336 0.00357 0.00367 0.00384 0.00415 0.00501 0.00643 0.00805 0.00912 0.00958 0.01069 0.01144 0.01249 0.01367 0.01441 0.01615 0.01707 0.01960 0.02072 0.02145 0.02154 0.02245 0.02257 0.02260 0.02275 0.02279 0.02288 0.02296 0.02300 0.02302 0.02317 0.02339 0.02386 0.02423 0.02524 0.02673 0.02857 0.03024 0.03233 0.03648 0.04217 0.04411 0.04564 0.04750 0.04860 0.05010 0.05369 0.05375 0.05392 0.05426 0.05458 0.05530 0.05547 0.05594 0.05604 0.05615 0.05635 0.05656 0.05716 0.05792 0.05798 0.05878 0.06175 0.06500 0.06656 0.07314 0.07504 0.07926 0.08634 0.09062 0.09919 0.10066 0.10407 0.10698 0.10817 0.11949 0.13154 0.13859 0.14238 0.15338 0.15485 0.15656 0.15745 0.15858 0.15890 0.15919 0.15921 0.15966 0.15970 0.15982 0.15988 0.15993 0.15996 0.15999 0.16000 0.16003 0.16005 0.16007 0.16008 0.16012 0.16017 0.16019 0.16026 0.16034 0.16037 0.16062 0.16065 0.16079 0.16094 0.16118 0.16134 0.16203 0.16289 0.16521 0.17650 0.18540 0.18606 0.20020 0.20221 0.20357 0.21352 0.21972 0.22001 0.22007 0.22111 0.22693 0.23293 0.23666 0.24130 0.24634 0.24809 0.25376 0.26167 0.26227 0.27375 0.27908 0.28086 0.29081 0.29238 0.29334 0.29421 0.29591 0.29807 0.30129 0.31309 0.31759 0.31945 0.32369 0.32548 0.32983 0.33994 0.34244 0.34616 0.34739 0.34769 0.34790 0.34804 0.34831 0.34984 0.35006 0.35026 0.35037 0.35082 0.35107 0.35116 0.35149 0.35169 0.35189 0.35208 0.35220 0.35231 0.35248 0.35295 0.35349 0.35585 0.35690 0.35797 0.35814 0.35879 0.35934 0.35936 0.36009 0.36059 0.36168 0.36520 0.36663 0.37836 0.40474 0.41748 0.42991 0.43332 0.43561 0.43682 0.45729 0.46520 0.47133 0.47230 0.47558 0.47950 0.48101 0.48204 0.48503 0.48762 0.49929 0.54200 0.55870 0.59166 0.60811 0.65954 0.71810 0.89935 0.95643 0.97442 1.02269 1 2 0.00020711 0.00000090 0.00000055 0.00000008 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 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 2.52305 2.84471 2.83565 2.85195 2.58553 2.62451 2.40204 2.70162 2.05341 2.10305 2.33394 3.93645 3.16481 2.06512 2.07682 2.77077 2.56820 2.30931 2.90749 2.89579 2.89543 2.89158 2.80331 2.06896 2.06816 2.05898 2.06867 2.06457 2.06832 2.06650 2.06616 2.06832 2.05971 2.87925 2.28379 2.51995 2.70480 2.05865 2.06368 2.06421 3.56801 3.57198 3.54045 7.22050 2.89962 2.89984 2.89968 2.07500 2.07031 2.07027 2.07070 2.07136 2.07496 2.07266 2.07202 2.07468 2.65443 2.66169 2.64509 2.05197 2.63611 2.05504 2.63710 2.05123 2.64305 2.05130 2.05083 2.65260 2.65546 2.63345 2.05312 2.63310 2.05800 2.63406 2.05199 2.63136 2.05245 2.05198 2.15284 2.24898 1.87687 2.17181 2.04608 2.05398 2.13106 1.98232 2.16875 2.20166 2.03315 2.03696 1.97515 2.24275 2.06454 3.06539 2.33523 1.94471 1.95095 1.79390 1.89272 1.94651 1.93472 2.22340 1.89793 2.16036 1.93618 1.89219 1.91405 1.91662 1.89739 1.90728 1.92250 1.90733 1.94097 1.89004 1.89928 1.90290 1.92659 1.92627 1.92376 1.89663 1.89268 1.89717 1.95710 1.89443 1.94341 1.88172 1.89950 1.88534 1.96829 2.13669 2.13435 1.78774 2.01606 1.93844 1.95545 1.82734 1.92585 2.15178 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-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00010 0.00007 0.00010 0.00007 -0.00017 -0.00016 -0.00009 -0.00003 -0.00006 0.00000 0.00315 0.00312 0.00001 -0.00000 -0.00005 -0.00006 -0.00311 0.00019 0.00016 0.00021 0.00005 -0.00002 -0.00006 -0.00002 -0.00006 -0.00002 -0.00005 -0.00002 0.00002 0.00002 0.00006 -0.00002 -0.00002 -0.00004 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00006 0.00003 0.00006 0.00002 0.00005 0.00002 -0.00000 0.00003 0.00001 0.00005 -0.00000 0.00004 -0.00006 -0.00002 -0.00008 -0.00008 -0.00008 0.00007 0.00006 0.00007 0.00009 0.00009 0.00010 0.00008 0.00007 0.00008 0.00030 0.00029 0.00030 -0.00010 -0.00016 -0.00012 -0.00017 -0.00014 -0.00019 0.00003 -0.00002 -0.00017 -0.00012 -0.00017 -0.00012 -0.00015 -0.00010 -0.00017 -0.00012 0.00019 -0.00001 0.00029 0.00018 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 -0.00009 -0.00012 -0.00003 -0.00006 0.00008 0.00005 0.00002 0.00000 0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 2.52305 2.84471 2.83564 2.85194 2.58553 2.62450 2.40204 2.70161 2.05341 2.10305 2.33394 3.93645 3.16482 2.06511 2.07682 2.77078 2.56820 2.30931 2.90750 2.89579 2.89543 2.89158 2.80334 2.06895 2.06816 2.05898 2.06866 2.06457 2.06832 2.06650 2.06616 2.06832 2.05971 2.87925 2.28379 2.51995 2.70481 2.05865 2.06368 2.06420 3.56801 3.57199 3.54045 7.22074 2.89962 2.89983 2.89968 2.07500 2.07031 2.07027 2.07070 2.07136 2.07496 2.07266 2.07201 2.07468 2.65442 2.66169 2.64509 2.05197 2.63611 2.05504 2.63710 2.05123 2.64305 2.05130 2.05083 2.65261 2.65545 2.63344 2.05312 2.63311 2.05800 2.63406 2.05199 2.63135 2.05245 2.05198 2.15285 2.24897 1.87687 2.17178 2.04608 2.05401 2.13105 1.98236 2.16871 2.20166 2.03314 2.03697 1.97515 2.24275 2.06454 3.06523 2.33519 1.94471 1.95095 1.79391 1.89272 1.94650 1.93472 2.22341 1.89794 2.16036 1.93617 1.89216 1.91406 1.91660 1.89741 1.90730 1.92250 1.90734 1.94097 1.89004 1.89929 1.90290 1.92659 1.92627 1.92377 1.89663 1.89267 1.89717 1.95710 1.89443 1.94341 1.88172 1.89951 1.88533 1.96827 2.13670 2.13437 1.78774 2.01606 1.93845 1.95545 1.82735 1.92584 2.15179 1.96161 2.16910 1.99988 1.84827 1.93080 1.90574 1.92494 1.93464 1.91844 1.80535 1.87220 1.90521 1.58989 1.90377 1.93600 2.61294 2.02716 0.70997 1.54243 1.90781 1.91306 1.90484 1.90972 1.91485 1.91352 1.92019 1.95019 1.94539 1.87915 1.88201 1.88428 1.94524 1.95181 1.92066 1.88664 1.87975 1.87693 1.95158 1.95033 1.92134 1.88872 1.87368 1.87490 2.18242 2.04667 2.05355 2.11605 2.10349 2.06360 2.11902 2.08309 2.08046 2.09544 2.09135 2.09640 2.09352 2.09364 2.09595 2.08806 2.09744 2.09764 2.17770 2.04498 2.05832 2.11417 2.10526 2.06372 2.11271 2.10706 2.06322 2.09488 2.09186 2.09644 2.09644 2.08511 2.10162 2.08975 2.09546 2.09797 0.94874 2.91078 -0.06556 -0.11600 -3.09233 -0.54418 1.57674 -2.63075 2.50371 -1.65855 0.41714 2.65817 0.52767 -1.68236 -0.38289 -2.51339 1.55976 1.01420 -2.07981 -2.29333 0.89583 3.00723 0.01947 0.35988 -2.94963 -2.83447 0.13921 -0.12742 3.06293 -3.13458 0.04955 0.17525 -2.92380 -0.66111 2.89739 -1.37471 0.83531 -0.71210 -0.29520 -3.12918 -2.38052 1.06868 1.79179 -1.04218 -3.02597 -0.19153 0.05836 2.89280 0.20472 2.37598 -1.81981 -2.99160 -0.82034 1.26704 3.10258 -1.10623 0.99541 -1.07480 0.99957 3.10122 1.00643 3.08080 -1.10074 3.13557 -1.05066 1.04515 1.04429 3.14125 -1.04613 -1.04158 1.05538 -3.13200 -3.11933 -1.04241 1.03072 -1.00143 1.07550 -3.13456 1.07839 -3.12788 -1.05475 -2.44081 1.03736 1.72275 -1.08227 -0.36891 3.10925 -0.93154 2.24826 0.98565 -2.11774 3.09279 -0.01060 -3.02349 0.15675 3.09455 -1.10289 1.01060 -1.07552 1.01751 3.11336 -3.06395 -0.97092 1.12494 0.96501 3.05804 -1.12929 -3.11085 -1.01782 1.07803 2.83944 -0.26556 -1.49927 1.67891 0.70354 -2.40146 1.60604 -1.49897 -2.84846 0.36572 1.45648 -1.61252 -0.73003 2.48416 -1.26730 1.94688 0.64407 2.73105 2.66302 -1.26077 3.12462 -1.07223 1.03779 1.02954 3.11588 -1.05728 -1.07042 1.01591 3.12594 -1.04752 1.06656 -3.13173 1.04434 -3.12477 -1.03987 -3.13807 -1.02399 1.06091 -1.06909 1.05112 3.13297 3.12413 -1.03884 1.04301 1.02648 -3.13650 -1.05464 -3.06655 0.06482 0.03832 -3.11350 3.07876 -0.02466 -0.02901 -3.13243 -0.01681 3.12591 3.13479 -0.00568 -0.00193 -3.13081 3.10155 -0.02733 -0.01526 3.13677 3.12521 -0.00595 0.02445 -3.12758 -3.12987 0.00128 -3.08124 0.05180 -0.01275 3.12029 3.08848 -0.07471 0.01437 3.13437 0.00322 3.14158 -3.13001 0.00834 -0.00648 3.12855 -3.12700 0.00802 0.00507 -3.13945 -3.13328 0.00539 -0.00346 3.14106 -3.13842 0.00610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000905 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.833917e-08 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 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 1 1 1 2 2 3 3 4 4 5 5 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71 2 11 30 3 10 4 9 5 6 7 8 75 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 35 36 37 38 40 53 64 75 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74 1.3351 1.5054 1.5006 1.5092 1.3682 1.3888 1.2711 1.4296 1.0866 1.1129 1.2351 2.0831 1.6747 1.0928 1.099 1.4662 1.359 1.222 1.5386 1.5324 1.5322 1.5302 1.4834 1.0948 1.0944 1.0896 1.0947 1.0925 1.0945 1.0935 1.0934 1.0945 1.0899 1.5236 1.2085 1.3335 1.4313 1.0894 1.0921 1.0923 1.8881 1.8902 1.8735 3.8209 1.5344 1.5345 1.5344 1.098 1.0956 1.0955 1.0958 1.0961 1.098 1.0968 1.0965 1.0979 1.4047 1.4085 1.3997 1.0859 1.395 1.0875 1.3955 1.0855 1.3986 1.0855 1.0853 1.4037 1.4052 1.3936 1.0865 1.3934 1.089 1.3939 1.0859 1.3925 1.0861 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 11 1 1 3 2 2 4 3 3 5 4 4 7 3 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 34 34 34 36 36 37 10 10 10 10 40 40 40 53 53 64 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 75 11 30 30 3 10 10 4 9 9 5 6 6 7 8 8 75 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 14 31 32 31 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 75 53 64 75 64 75 75 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 39 123.3487 128.8569 107.5369 124.4357 117.2317 117.6842 122.1007 113.5783 124.26 126.1457 116.4907 116.7093 113.168 128.5 118.2897 175.6338 133.7989 111.424 111.7812 102.7826 108.445 111.5265 110.8516 127.3917 108.7435 123.7797 110.9351 108.4142 109.6668 109.8143 108.7127 109.279 110.1511 109.2822 111.2094 108.2912 108.821 109.0282 110.3856 110.3671 110.2235 108.6688 108.4424 108.6997 112.1336 108.543 111.3492 107.8146 108.8335 108.0219 112.7748 122.4235 122.2894 102.4298 115.5118 111.0642 112.0391 104.6991 110.3432 123.2881 112.3919 124.281 114.5836 105.898 110.6266 109.1903 110.2908 110.8468 109.919 103.4387 107.2699 109.1597 91.097 109.0794 110.9261 149.7162 116.1452 40.6834 88.3651 109.3101 109.6094 109.1387 109.4191 109.7128 109.6368 110.0189 111.7382 111.4625 107.6671 107.831 107.9613 111.4539 111.8305 110.0459 108.0962 107.7016 107.54 111.8167 111.7462 110.0847 108.2158 107.3535 107.4241 125.0424 117.2662 117.6598 121.2405 120.5216 118.2355 121.4106 119.352 119.2018 120.0601 119.8253 120.1145 119.9499 119.9571 120.0889 119.6374 120.1745 120.1854 124.7764 117.1661 117.9328 121.1337 120.6228 118.2417 121.0498 120.7257 118.2133 120.0278 119.8546 120.1173 120.1169 119.468 120.414 119.7338 120.061 120.205 54.3606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 11 11 30 30 2 2 2 30 30 30 2 2 2 11 11 11 1 1 10 10 1 3 2 2 9 9 2 4 3 3 6 6 3 2 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 33 32 32 32 10 10 10 53 53 53 64 64 64 75 75 75 10 10 40 40 64 64 75 75 10 10 40 40 53 53 75 75 10 40 53 64 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 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22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 65 66 9 9 9 9 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 166.7771 -3.7543 -6.644 -177.1753 -31.1796 90.3407 -150.7312 143.4515 -95.0282 23.9 152.301 30.2318 -96.3941 -21.9384 -144.0076 89.3664 58.104 -119.1686 -131.404 51.3235 172.3111 1.1247 20.6249 -168.9994 -162.3999 7.9758 -7.4812 175.3144 -179.5987 2.8393 10.0441 -167.5179 -37.7007 165.997 -78.7742 47.8475 -40.8028 -16.9127 -179.2856 -136.393 61.2342 102.6632 -59.7097 -173.3746 -10.9748 3.3422 165.742 11.7308 136.135 -104.2655 -171.4074 -47.0032 72.5963 177.7646 -63.3827 57.0329 -61.5793 57.2734 177.689 57.6649 176.5176 -63.0668 179.6572 -60.1962 59.8845 59.8334 179.9799 -59.9393 -59.6767 60.4699 -179.4493 -178.7268 -59.7277 59.0539 -57.3779 61.6212 -179.5972 61.7853 -179.2156 -60.434 -139.8515 59.4347 98.7033 -62.0106 -21.1403 178.1459 -53.3734 128.8136 56.4728 -121.3402 177.2036 -0.6094 -173.23 8.9825 177.3096 -63.1865 57.9081 -61.6265 58.2953 178.3785 -175.5565 -55.6346 64.4486 55.2867 175.2086 -64.7082 -178.2556 -58.3337 61.7495 162.6939 -15.2063 -85.8952 96.2046 40.3175 -137.5828 92.0171 -85.8831 -163.1951 20.9614 83.4599 -92.3836 -41.8187 142.3378 -72.6015 111.555 36.8913 156.4779 152.5633 -72.247 179.0271 -61.4348 59.461 58.9884 178.5265 -60.5777 -61.3312 58.2069 179.1027 -60.0217 61.1058 -179.4382 59.8335 -179.039 -59.583 -179.8005 -58.673 60.783 -61.2575 60.2216 179.5036 178.996 -59.5249 59.7572 58.8089 -179.712 -60.43 -175.695 3.7205 2.1978 -178.3868 176.3958 -1.4158 -1.6633 -179.4749 -0.964 179.1014 179.6075 -0.327 -0.1106 -179.3817 177.7042 -1.5669 -0.8746 179.7242 179.0598 -0.3415 1.402 -179.1968 -179.3279 0.0733 -176.5438 2.9674 -0.7295 178.7817 176.9583 -4.2783 0.8222 179.5856 0.1843 179.999 -179.3382 0.4765 -0.3702 179.2532 -179.1638 0.4595 0.2905 -179.8769 -179.5237 0.3089 -0.1984 179.9692 -179.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0085187182 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 C30H36NNaO6Si C1 1 C1 1 C1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521.3993699999997 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0.1238349 0.0737543 0.0611304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 764 764 764 764 764 MxSgAt= 75 MxSgA2= 75. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 773 RedAO= T EigKep= 4.58D-04 NBF= 773 NBsUse= 773 1.00D-06 EigRej= -1.00D+00 NBFU= 773 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 766 766 766 766 766 MxSgAt= 75 MxSgA2= 75. 1 5.61727374e+00 -1.29902863e+00 -2.23795680e+00 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 6 6 6 6 6 1 1 8 8 8 6 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 7 8 6 1 6 8 8 6 1 1 1 14 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 11 0.000415852 -0.000806255 -0.002592992 0.016442667 0.000754984 0.008651299 0.001094000 0.006777136 0.005914261 -0.006626368 -0.005451610 0.009435592 0.008984603 0.013116383 -0.007867841 -0.001480824 0.000960351 0.001639923 0.000469121 0.000494081 0.000847911 0.000186720 0.002370972 -0.002215455 0.036246462 0.001830639 -0.011862921 0.011790815 0.000006295 -0.008917953 -0.008515707 0.000998852 -0.007422100 -0.000428815 -0.000755632 -0.000912622 -0.000122338 -0.001081520 -0.001344290 -0.004923096 0.006932299 0.015013590 0.006361439 -0.005017621 0.001568361 0.001232249 0.004306099 -0.001683711 -0.004389670 -0.001837447 0.000256760 0.002392780 -0.004571056 -0.001607337 0.001190788 0.000630817 0.002816106 -0.003254168 0.000257397 0.002496442 0.000059441 0.002291313 -0.003758220 0.001687769 0.001163635 0.002582546 0.002605616 -0.003883454 -0.001963464 0.000631145 0.003477148 0.004954010 -0.000542867 0.002688603 -0.004355067 0.002586110 -0.002896526 -0.000706517 -0.004579580 -0.001723793 -0.000121616 -0.003924537 -0.006993515 -0.009272393 0.007044185 -0.000121478 0.003305851 0.003915162 0.004997677 -0.000026528 0.000181952 -0.002490209 0.000914533 0.002485510 0.000799317 0.000462788 0.001100306 -0.000688856 -0.003017303 -0.000307691 0.001896590 0.007259668 -0.001772281 -0.003399739 -0.004994821 0.000698113 0.001216214 0.000698194 0.001022306 0.000767130 0.000449831 -0.000306690 0.001100566 -0.000044556 -0.033316306 -0.015005412 -0.010050611 -0.001496955 0.001515967 0.004248354 0.001047388 0.000398663 0.007681346 -0.001222058 -0.002150929 -0.004186982 -0.002380615 0.004893895 -0.001463689 0.005079880 0.002384777 -0.001697000 -0.000729919 0.006185893 0.004830675 0.006579967 -0.000848316 -0.000191048 0.000260116 -0.005011836 0.003112390 -0.001250544 -0.002428539 -0.004168338 0.004708554 0.002207800 0.002627843 -0.003885994 -0.004364092 0.003671354 -0.005760230 0.003737308 0.000441404 -0.001888479 -0.002240873 -0.004336100 -0.001810788 0.007799419 -0.011779379 -0.004277550 0.001500952 -0.006350882 0.005732152 0.001328349 -0.002024826 -0.005053112 -0.004040624 0.004640931 -0.005235165 0.003137106 -0.000401779 0.005336614 -0.001882589 0.001081273 0.006424971 0.001516514 -0.000615111 -0.002745693 -0.002182821 0.003032804 -0.002993154 -0.000152209 0.001407934 0.002875078 -0.001372813 0.001394346 -0.000657763 -0.002284501 0.002713266 0.005311682 -0.012851066 -0.002733447 -0.003030912 -0.006801228 -0.001644123 0.004957490 0.000226634 -0.002613085 -0.006686544 0.002578904 0.001971726 -0.003090594 -0.003184533 0.003223825 0.002948553 0.004346732 -0.002139926 0.005892019 0.001099886 -0.001987489 -0.002541709 0.003292858 0.000936674 -0.002649810 -0.000010256 0.001760517 0.001462663 0.002992309 -0.000994489 -0.001955471 0.003001541 0.000382531 -0.033608239 -0.005448656 0.015639157 0.036246462 0.006006608 (Enter /opt/g16/l716.exe) Closed 1 1 1 -2122.20770239066 -2122.20770468704 -0.000002296380 -2122.20770481569 -0.000000128652 -2122.20770482040 -0.000000004707 -2122.20770482272 -0.000000002321 -2122.20770482286 -0.000000000144 -2122.20770482 6 2.106285975906e+03 -1.525446942762e+04 5.883898188518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4293749827 LenY= 4293151525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/g16/l716.exe) PT272967.800S Mon Jul 6 01:41:07 2026 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na 0.030065 0.271213 0.388518 -0.300307 0.247733 0.113542 0.063415 -0.541151 -0.704566 -0.642859 -0.046289 0.152480 0.166522 0.618437 0.112363 -0.348053 0.119409 0.123806 0.146625 -0.348762 0.126262 0.143952 0.123856 -0.365427 0.137296 0.138029 0.132510 -0.485153 -0.574265 -0.339263 0.167745 0.726309 -0.531729 -0.493445 -0.132979 0.152475 0.147582 0.150865 0.944048 -0.177982 -0.353814 0.109876 0.119085 0.129786 -0.351933 0.125077 0.119158 0.110697 -0.358354 0.118850 0.120392 0.115188 -0.121599 -0.210756 -0.132937 -0.123653 0.154265 -0.132440 0.134124 -0.145812 0.155726 0.154879 0.154795 -0.105784 -0.225723 -0.156605 -0.121339 0.149286 -0.127269 0.146304 -0.148029 0.154901 0.155004 0.152922 0.622908 -0.00000 -67.04087 -39.15188 -19.67393 -19.65054 -19.61680 -19.59890 -19.59680 -19.58718 -14.77636 -10.67012 -10.64129 -10.60688 -10.60030 -10.59540 -10.58574 -10.57978 -10.57360 -10.57134 -10.57068 -10.56926 -10.56825 -10.56748 -10.55679 -10.55513 -10.55156 -10.54742 -10.54603 -10.54460 -10.54450 -10.54294 -10.53646 -10.53235 -10.52896 -10.52832 -10.52680 -10.52375 -10.52031 -10.51964 -10.49876 -5.56667 -3.87821 -3.87583 -3.87516 -2.41279 -1.29108 -1.29086 -1.29023 -1.22109 -1.15478 -1.14836 -1.12391 -1.11001 -1.10569 -1.04743 -0.97358 -0.94935 -0.92765 -0.89534 -0.87302 -0.85641 -0.85398 -0.84206 -0.83403 -0.83175 -0.82243 -0.79305 -0.77979 -0.76850 -0.76692 -0.76393 -0.75704 -0.70016 -0.69651 -0.68829 -0.68265 -0.67503 -0.67408 -0.65379 -0.63024 -0.62787 -0.60815 -0.60244 -0.58733 -0.58502 -0.57498 -0.56694 -0.55512 -0.54279 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0.27438 0.27460 0.28005 0.28201 0.28420 0.28757 0.28794 0.29472 0.29954 0.30140 0.30515 0.31325 0.31763 0.32546 0.32961 0.33612 0.33960 0.34588 0.35038 0.35558 0.35952 0.36363 0.36851 0.37374 0.38542 0.39405 0.39922 0.40071 0.40997 0.42001 0.42275 0.42809 0.44610 0.45904 0.46487 0.47375 0.48335 0.49282 0.50169 0.50302 0.51503 0.52043 0.53055 0.53485 0.53888 0.54836 0.55355 0.55673 0.55867 0.56654 0.57274 0.57300 0.58013 0.58783 0.58884 0.59728 0.60014 0.60167 0.61049 0.61663 0.61726 0.61957 0.62900 0.63438 0.63548 0.63888 0.64167 0.64530 0.65003 0.65513 0.65947 0.66298 0.66394 0.66686 0.66919 0.67463 0.67795 0.68400 0.68533 0.69330 0.69570 0.70386 0.70479 0.70988 0.71351 0.71723 0.72131 0.72384 0.73257 0.74069 0.74264 0.74723 0.74787 0.75195 0.75533 0.76380 0.77081 0.78090 0.78290 0.78985 0.79128 0.79611 0.80674 0.81070 0.81435 0.81604 0.81934 0.82485 0.84673 0.84781 0.86106 0.86681 0.87096 0.87218 0.87916 0.88011 0.88322 0.88997 0.89128 0.89405 0.89604 0.90150 0.90488 0.90555 0.90716 0.91212 0.91370 0.91722 0.91841 0.92110 0.92168 0.93035 0.93189 0.93729 0.94327 0.94553 0.95109 0.95637 0.95714 0.95891 0.96378 0.96514 0.96745 0.97237 0.97520 0.97784 0.98391 0.98778 0.98883 0.99414 0.99685 1.00285 1.00599 1.00975 1.01169 1.01286 1.01476 1.02282 1.02589 1.03179 1.03329 1.03671 1.04742 1.04839 1.05019 1.05499 1.05717 1.06381 1.06881 1.07978 1.08315 1.08669 1.09089 1.09295 1.10684 1.11238 1.11607 1.12520 1.12976 1.14287 1.14538 1.15931 1.17116 1.17367 1.18752 1.18884 1.19190 1.20409 1.20870 1.21585 1.22102 1.23030 1.23467 1.24406 1.25439 1.25933 1.26038 1.27389 1.27926 1.28790 1.29638 1.30104 1.31213 1.31919 1.32362 1.32631 1.33610 1.34928 1.35229 1.36734 1.37009 1.37328 1.38081 1.39518 1.39901 1.40983 1.41070 1.42464 1.43184 1.43851 1.44569 1.46072 1.46516 1.46913 1.47236 1.47357 1.48160 1.48321 1.49136 1.49272 1.49732 1.50638 1.50936 1.51903 1.52154 1.52692 1.52853 1.53680 1.54357 1.55184 1.56319 1.57409 1.57574 1.58388 1.58619 1.59097 1.59922 1.60862 1.61058 1.64346 1.65256 1.67459 1.68119 1.69079 1.70468 1.71897 1.72651 1.73525 1.74174 1.75377 1.77160 1.77993 1.79260 1.79657 1.80338 1.81502 1.81912 1.82640 1.83395 1.84286 1.84806 1.85336 1.85522 1.85842 1.86884 1.87670 1.88008 1.89005 1.89579 1.89717 1.90085 1.90587 1.91028 1.91400 1.91721 1.92197 1.93486 1.94009 1.94450 1.94576 1.95020 1.95268 1.95880 1.96258 1.96576 1.97057 1.97655 1.98000 1.98341 1.98784 1.99385 1.99593 1.99838 2.00098 2.00305 2.00492 2.01138 2.01786 2.02223 2.03304 2.03366 2.04156 2.04278 2.04643 2.05132 2.05510 2.06530 2.06757 2.07007 2.07399 2.07801 2.08820 2.08899 2.09038 2.09506 2.09857 2.10542 2.10795 2.11120 2.11945 2.12124 2.12521 2.12819 2.12940 2.13463 2.13629 2.14315 2.14813 2.14879 2.15578 2.15640 2.16306 2.16696 2.16981 2.17257 2.17537 2.17871 2.18103 2.18768 2.19537 2.19721 2.19756 2.19864 2.20801 2.21909 2.22968 2.23623 2.24374 2.24878 2.25061 2.26397 2.26915 2.28039 2.29047 2.31321 2.31949 2.32276 2.32827 2.34163 2.34480 2.34520 2.36817 2.36887 2.37541 2.38097 2.38316 2.38520 2.39087 2.39295 2.40300 2.41222 2.41377 2.41749 2.41990 2.42998 2.44024 2.44426 2.45119 2.45315 2.45743 2.45918 2.46941 2.47252 2.48769 2.49397 2.49736 2.50160 2.50418 2.51275 2.51882 2.52493 2.53195 2.54518 2.54855 2.55261 2.55762 2.55955 2.57203 2.57230 2.58065 2.58452 2.58611 2.58858 2.59244 2.60337 2.60410 2.61369 2.62450 2.63188 2.63481 2.64167 2.64553 2.65587 2.65738 2.66501 2.66844 2.67250 2.67589 2.67870 2.68165 2.69176 2.69266 2.70720 2.71330 2.72038 2.73511 2.73737 2.74561 2.74794 2.75123 2.75696 2.75839 2.76028 2.76334 2.76797 2.77275 2.77676 2.78239 2.79339 2.80197 2.80728 2.82071 2.82994 2.83462 2.84575 2.85455 2.85889 2.87591 2.88348 2.88812 2.89307 2.89519 2.90603 2.91576 2.92402 2.92706 2.93508 2.94424 2.95553 2.96606 2.96771 2.97002 2.97927 2.98180 2.98845 2.99728 3.01234 3.04493 3.06636 3.07818 3.08024 3.10148 3.11967 3.14701 3.15236 3.16618 3.16826 3.18173 3.18871 3.19472 3.19914 3.22275 3.23518 3.24142 3.24204 3.24443 3.24753 3.24963 3.25217 3.25321 3.26257 3.27427 3.27971 3.31507 3.32027 3.33079 3.34798 3.35144 3.41003 3.41935 3.42557 3.42853 3.42884 3.43088 3.43311 3.43590 3.43988 3.44498 3.45325 3.45387 3.45994 3.49411 3.50698 3.51094 3.51701 3.52624 3.52926 3.53748 3.62914 3.84895 3.87631 4.07199 4.13699 4.17917 4.19460 4.21332 4.27636 4.29440 4.31648 4.32279 4.32762 4.36920 4.37692 4.40727 4.41891 4.43728 4.45370 4.46984 4.48105 4.48801 4.50086 4.51568 4.53901 4.56283 4.57248 4.59809 4.62173 4.62572 4.63703 4.65434 4.70255 4.73173 4.76207 4.80125 4.82620 4.84111 4.92012 4.98342 1-A. 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na 0.003334 0.282360 0.375574 -0.297614 0.251492 0.104874 0.061768 -0.543089 -0.648469 -0.667990 -0.043806 0.149798 0.160165 0.634970 0.117809 -0.351442 0.119635 0.121499 0.149842 -0.342127 0.126138 0.140386 0.123192 -0.366288 0.134983 0.135308 0.131171 -0.506972 -0.573695 -0.332330 0.171825 0.706482 -0.522879 -0.491500 -0.139192 0.150105 0.148603 0.156584 0.880102 -0.178150 -0.356084 0.112390 0.126464 0.134395 -0.357888 0.129358 0.122656 0.115680 -0.364260 0.122789 0.127558 0.120668 -0.133468 -0.164983 -0.145735 -0.140987 0.164324 -0.142572 0.164151 -0.148424 0.175722 0.177230 0.176046 -0.122916 -0.164715 -0.150541 -0.141428 0.130844 -0.140412 0.149230 -0.145682 0.144717 0.145370 0.147711 0.600337 -0.00000 5.64001738e+00 -3.33707361e+00 -2.60312990e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.3355 -8.4820 -6.6165 17.9229 -226.1077 -217.8336 -213.9558 -7.0644 -35.2145 6.6788 -6.8087 1.4654 5.3432 -7.0644 -35.2145 6.6788 288.8613 32.6763 -143.6956 -8.6185 -23.1421 -52.8604 96.9507 -66.4851 -67.2985 78.7022 -14388.7270 -7014.8314 -3240.7050 -206.0234 -753.3085 -156.0580 118.3504 -450.3566 155.1119 -3241.4556 -2924.5388 -1756.2873 23.4353 -124.9920 -192.0523 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0.000001433 0.000003593 0.000001641 0.000002205 0.000005458 0.000001924 0.000001115 0.000001703 0.000002147 0.000002047 0.000004140 0.000009566 0.000007436 -0.000001230 -0.000003435 -0.000002225 0.000004558 -0.000004244 -0.000001175 -0.000001112 -0.000000009 -0.000000544 0.000003486 0.000000090 -0.000000922 0.000002027 -0.000002237 0.000001506 0.000001472 -0.000000863 -0.000000291 0.000001160 0.000003373 0.000001008 0.000001310 0.000001328 0.000001501 0.000003950 0.000000249 -0.000000265 0.000000605 0.000000975 0.000000880 0.000001716 0.000027093 -0.000016053 0.000018656 521.3993699999997 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Gaussian 16 GINC-A2 NSOISAENG cycloadditions opt ES64L-G16RevC.01 219 C1[X(C30H36NNaO6Si)] RM062X 6-31G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521.3993699999997 AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;75;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:75nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6615,.109,-.1271;-.3545,.3574,-.2393;.2719,1.1384,-1.3686;-.0987,2.4456,-1.6565;-.7473,3.3543,-.7636;.2687,2.8587,-2.592;-.9514,4.3477,-1.2218;-1.0544,3.1815,.4202;1.1134,.4677,-2.0452;.4832,-.2952,.6235;-2.2326,-.9002,.8329;-1.542,-1.7314,.9958;-2.469,-.4486,1.8065;-3.8403,-.4923,-.837;-4.3749,-2.3441,.7399;-4.8707,-3.2939,-.3556;-4.0214,-3.7824,-.8441;-5.4997,-4.0681,.0948;-5.4495,-2.7595,-1.1083;-5.5466,-1.6088,1.3987;-5.183,-.9378,2.1834;-6.0899,-1.0181,.6573;-6.2381,-2.327,1.8503;-3.623,-3.1664,1.7887;-3.2601,-2.5481,2.6144;-4.3083,-3.9103,2.204;-2.7748,-3.6975,1.3456;-3.4538,-1.341,.1516;-4.8692,-.5386,-1.4947;-2.7937,.6283,-.9638;-2.5487,.8434,-2.0038;-3.4452,1.8413,-.3114;-3.8551,1.8428,.8255;-3.5504,2.8735,-1.1491;-4.0151,4.0853,-.5456;-4.001,4.8362,-1.3347;-5.0294,3.9592,-.161;-3.3406,4.3631,.2675;2.1484,-.4249,.7468;2.4057,-1.1458,2.4728;1.8498,-.1699,3.5183;1.9779,-.5859,4.5264;2.3677,.7951,3.4885;.7809,.0155,3.3652;1.67,-2.4877,2.5854;.5937,-2.3701,2.417;2.049,-3.222,1.8652;1.8067,-2.9087,3.5902;3.9066,-1.359,2.7103;4.3367,-2.0664,1.9909;4.4662,-.4185,2.6426;4.0748,-1.7701,3.7143;2.7096,-1.6897,-.541;4.0274,-1.8395,-1.0034;1.7196,-2.5152,-1.1088;4.3399,-2.7436,-2.0253;4.8315,-1.2455,-.5794;2.025,-3.4264,-2.1199;.6886,-2.4163,-.7773;3.3374,-3.532,-2.5917;5.3638,-2.8303,-2.375;1.2415,-4.044,-2.5477;3.5768,-4.2303,-3.3872;2.9096,1.2818,.6141;4.2626,1.5359,.3398;2.0772,2.3791,.8927;4.7637,2.8362,.3283;4.9494,.7185,.1381;2.575,3.6804,.88;1.0188,2.2348,1.105;3.9184,3.9118,.5958;5.814,3.0089,.1136;1.906,4.5105,1.0871;4.3078,4.9254,.5851;2.4777,-.7471,-3.0463; cycloadditions opt Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 23 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 22.9897697 0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.2500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 10.0400000 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "/scratch/nsoisaeng/19013/Gau-3858871.chk" 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 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 1 1 1 2 2 3 3 4 4 5 5 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71 2 11 30 3 10 4 9 5 6 7 8 75 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 35 36 37 38 40 53 64 75 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74 1.3351 1.5054 1.5006 1.5092 1.3682 1.3888 1.2711 1.4296 1.0866 1.1129 1.2351 2.0831 1.6747 1.0928 1.099 1.4662 1.359 1.222 1.5386 1.5324 1.5322 1.5302 1.4834 1.0948 1.0944 1.0896 1.0947 1.0925 1.0945 1.0935 1.0934 1.0945 1.0899 1.5236 1.2085 1.3335 1.4313 1.0894 1.0921 1.0923 1.8881 1.8902 1.8735 3.8209 1.5344 1.5345 1.5344 1.098 1.0956 1.0955 1.0958 1.0961 1.098 1.0968 1.0965 1.0979 1.4047 1.4085 1.3997 1.0859 1.395 1.0875 1.3955 1.0855 1.3986 1.0855 1.0853 1.4037 1.4052 1.3936 1.0865 1.3934 1.089 1.3939 1.0859 1.3925 1.0861 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 11 1 1 3 2 2 4 3 3 5 4 4 7 3 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 34 34 34 36 36 37 10 10 10 10 40 40 40 53 53 64 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 75 11 30 30 3 10 10 4 9 9 5 6 6 7 8 8 75 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 14 31 32 31 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 75 53 64 75 64 75 75 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 39 123.3487 128.8569 107.5369 124.4357 117.2317 117.6842 122.1007 113.5783 124.26 126.1457 116.4907 116.7093 113.168 128.5 118.2897 175.6338 133.7989 111.424 111.7812 102.7826 108.445 111.5265 110.8516 127.3917 108.7435 123.7797 110.9351 108.4142 109.6668 109.8143 108.7127 109.279 110.1511 109.2822 111.2094 108.2912 108.821 109.0282 110.3856 110.3671 110.2235 108.6688 108.4424 108.6997 112.1336 108.543 111.3492 107.8146 108.8335 108.0219 112.7748 122.4235 122.2894 102.4298 115.5118 111.0642 112.0391 104.6991 110.3432 123.2881 112.3919 124.281 114.5836 105.898 110.6266 109.1903 110.2908 110.8468 109.919 103.4387 107.2699 109.1597 91.097 109.0794 110.9261 149.7162 116.1452 40.6834 88.3651 109.3101 109.6094 109.1387 109.4191 109.7128 109.6368 110.0189 111.7382 111.4625 107.6671 107.831 107.9613 111.4539 111.8305 110.0459 108.0962 107.7016 107.54 111.8167 111.7462 110.0847 108.2158 107.3535 107.4241 125.0424 117.2662 117.6598 121.2405 120.5216 118.2355 121.4106 119.352 119.2018 120.0601 119.8253 120.1145 119.9499 119.9571 120.0889 119.6374 120.1745 120.1854 124.7764 117.1661 117.9328 121.1337 120.6228 118.2417 121.0498 120.7257 118.2133 120.0278 119.8546 120.1173 120.1169 119.468 120.414 119.7338 120.061 120.205 54.3606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 11 11 30 30 2 2 2 30 30 30 2 2 2 11 11 11 1 1 10 10 1 3 2 2 9 9 2 4 3 3 6 6 3 2 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 33 32 32 32 10 10 10 53 53 53 64 64 64 75 75 75 10 10 40 40 64 64 75 75 10 10 40 40 53 53 75 75 10 40 53 64 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 2 2 2 2 11 11 11 11 11 11 30 30 30 30 30 30 3 3 3 3 10 10 4 4 4 4 9 9 5 5 5 5 75 39 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 64 64 64 64 64 64 64 64 75 75 75 75 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71 3 10 3 10 12 13 28 12 13 28 14 31 32 14 31 32 4 9 4 9 39 39 5 6 5 6 75 75 7 8 7 8 39 40 53 64 75 14 15 14 15 14 15 11 15 11 15 1 31 32 1 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 65 66 9 9 9 9 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74 166.7771 -3.7543 -6.644 -177.1753 -31.1796 90.3407 -150.7312 143.4515 -95.0282 23.9 152.301 30.2318 -96.3941 -21.9384 -144.0076 89.3664 58.104 -119.1686 -131.404 51.3235 172.3111 1.1247 20.6249 -168.9994 -162.3999 7.9758 -7.4812 175.3144 -179.5987 2.8393 10.0441 -167.5179 -37.7007 165.997 -78.7742 47.8475 -40.8028 -16.9127 -179.2856 -136.393 61.2342 102.6632 -59.7097 -173.3746 -10.9748 3.3422 165.742 11.7308 136.135 -104.2655 -171.4074 -47.0032 72.5963 177.7646 -63.3827 57.0329 -61.5793 57.2734 177.689 57.6649 176.5176 -63.0668 179.6572 -60.1962 59.8845 59.8334 179.9799 -59.9393 -59.6767 60.4699 -179.4493 -178.7268 -59.7277 59.0539 -57.3779 61.6212 -179.5972 61.7853 -179.2156 -60.434 -139.8515 59.4347 98.7033 -62.0106 -21.1403 178.1459 -53.3734 128.8136 56.4728 -121.3402 177.2036 -0.6094 -173.23 8.9825 177.3096 -63.1865 57.9081 -61.6265 58.2953 178.3785 -175.5565 -55.6346 64.4486 55.2867 175.2086 -64.7082 -178.2556 -58.3337 61.7495 162.6939 -15.2063 -85.8952 96.2046 40.3175 -137.5828 92.0171 -85.8831 -163.1951 20.9614 83.4599 -92.3836 -41.8187 142.3378 -72.6015 111.555 36.8913 156.4779 152.5633 -72.247 179.0271 -61.4348 59.461 58.9884 178.5265 -60.5777 -61.3312 58.2069 179.1027 -60.0217 61.1058 -179.4382 59.8335 -179.039 -59.583 -179.8005 -58.673 60.783 -61.2575 60.2216 179.5036 178.996 -59.5249 59.7572 58.8089 -179.712 -60.43 -175.695 3.7205 2.1978 -178.3868 176.3958 -1.4158 -1.6633 -179.4749 -0.964 179.1014 179.6075 -0.327 -0.1106 -179.3817 177.7042 -1.5669 -0.8746 179.7242 179.0598 -0.3415 1.402 -179.1968 -179.3279 0.0733 -176.5438 2.9674 -0.7295 178.7817 176.9583 -4.2783 0.8222 179.5856 0.1843 179.999 -179.3382 0.4765 -0.3702 179.2532 -179.1638 0.4595 0.2905 -179.8769 -179.5237 0.3089 -0.1984 179.9692 -179.8182 0.3494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00120 0.00175 0.00201 0.00234 0.00255 0.00341 0.00356 0.00382 0.00383 0.00461 0.00523 0.00571 0.00628 0.00775 0.00850 0.00909 0.01044 0.01099 0.01138 0.01174 0.01208 0.01611 0.01655 0.01742 0.01760 0.01829 0.01855 0.01912 0.02153 0.02269 0.02445 0.02550 0.02569 0.02658 0.02694 0.02791 0.02849 0.02881 0.02886 0.02945 0.02992 0.03100 0.03147 0.03200 0.03434 0.03520 0.03600 0.04059 0.04202 0.04392 0.04432 0.04546 0.04560 0.04561 0.04592 0.04608 0.04611 0.04643 0.04680 0.04690 0.04693 0.04699 0.04747 0.04770 0.04871 0.05107 0.05479 0.05618 0.05735 0.05818 0.05878 0.06165 0.06943 0.07340 0.07721 0.07814 0.08479 0.08623 0.09387 0.09773 0.10289 0.10442 0.10577 0.10624 0.10638 0.10675 0.10898 0.11448 0.11598 0.11958 0.11987 0.12017 0.12126 0.12207 0.12241 0.12270 0.12277 0.12353 0.12508 0.12761 0.12783 0.12956 0.13319 0.13520 0.13943 0.14104 0.14306 0.14415 0.14521 0.14739 0.14919 0.15043 0.15199 0.15345 0.15444 0.16513 0.16797 0.16920 0.17583 0.17764 0.17945 0.18464 0.18772 0.18827 0.18899 0.18995 0.19034 0.19180 0.19243 0.19300 0.19411 0.20761 0.21023 0.21296 0.21720 0.22005 0.22410 0.23924 0.24167 0.24842 0.25002 0.25634 0.26381 0.27273 0.27381 0.27662 0.28233 0.28857 0.29001 0.29082 0.29161 0.29736 0.30382 0.30580 0.30670 0.31045 0.31824 0.32999 0.33542 0.33568 0.33697 0.33961 0.34103 0.34232 0.34250 0.34383 0.34528 0.34546 0.34592 0.34663 0.34685 0.34751 0.34801 0.34847 0.34999 0.35032 0.35146 0.35209 0.35358 0.35523 0.35643 0.35802 0.35918 0.36265 0.36335 0.36383 0.36543 0.36556 0.36665 0.36734 0.36758 0.36785 0.36917 0.36965 0.37595 0.38652 0.39962 0.40872 0.41572 0.41957 0.42683 0.43096 0.43979 0.47471 0.47726 0.48026 0.48366 0.48594 0.51446 0.51793 0.52367 0.58741 0.62579 0.66578 0.78488 0.80808 0.84908 0.92681 Angle between NR and scaled steps= 0.04 degrees. Angle between quadratic step and forces= 80.40 degrees. 1 2 3 4 0.00499262 0.00028244 0.00000626 0.00000000 0.00094273 0.00004912 0.00004911 0.00004911 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 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 2.52305 2.84471 2.83565 2.85195 2.58553 2.62451 2.40204 2.70162 2.05341 2.10305 2.33394 3.93645 3.16481 2.06512 2.07682 2.77077 2.56820 2.30931 2.90749 2.89579 2.89543 2.89158 2.80331 2.06896 2.06816 2.05898 2.06867 2.06457 2.06832 2.06650 2.06616 2.06832 2.05971 2.87925 2.28379 2.51995 2.70480 2.05865 2.06368 2.06421 3.56801 3.57198 3.54045 7.22050 2.89962 2.89984 2.89968 2.07500 2.07031 2.07027 2.07070 2.07136 2.07496 2.07266 2.07202 2.07468 2.65443 2.66169 2.64509 2.05197 2.63611 2.05504 2.63710 2.05123 2.64305 2.05130 2.05083 2.65260 2.65546 2.63345 2.05312 2.63310 2.05800 2.63406 2.05199 2.63136 2.05245 2.05198 2.15284 2.24898 1.87687 2.17181 2.04608 2.05398 2.13106 1.98232 2.16875 2.20166 2.03315 2.03696 1.97515 2.24275 2.06454 3.06539 2.33523 1.94471 1.95095 1.79390 1.89272 1.94651 1.93472 2.22340 1.89793 2.16036 1.93618 1.89219 1.91405 1.91662 1.89739 1.90728 1.92250 1.90733 1.94097 1.89004 1.89928 1.90290 1.92659 1.92627 1.92376 1.89663 1.89268 1.89717 1.95710 1.89443 1.94341 1.88172 1.89950 1.88534 1.96829 2.13669 2.13435 1.78774 2.01606 1.93844 1.95545 1.82734 1.92585 2.15178 1.96161 2.16911 1.99986 1.84827 1.93080 1.90573 1.92494 1.93464 1.91845 1.80535 1.87221 1.90520 1.58994 1.90379 1.93603 2.61304 2.02712 0.71006 1.54226 1.90782 1.91305 1.90483 1.90972 1.91485 1.91352 1.92019 1.95020 1.94539 1.87915 1.88201 1.88428 1.94524 1.95181 1.92066 1.88664 1.87975 1.87693 1.95157 1.95034 1.92134 1.88872 1.87367 1.87490 2.18240 2.04668 2.05355 2.11605 2.10350 2.06360 2.11901 2.08309 2.08046 2.09544 2.09135 2.09639 2.09352 2.09365 2.09595 2.08807 2.09744 2.09763 2.17776 2.04493 2.05832 2.11418 2.10526 2.06371 2.11272 2.10706 2.06321 2.09488 2.09186 2.09644 2.09644 2.08511 2.10162 2.08975 2.09546 2.09797 0.94877 2.91081 -0.06552 -0.11596 -3.09229 -0.54419 1.57674 -2.63075 2.50370 -1.65856 0.41713 2.65815 0.52764 -1.68240 -0.38290 -2.51341 1.55974 1.01411 -2.07988 -2.29343 0.89576 3.00740 0.01963 0.35997 -2.94960 -2.83441 0.13920 -0.13057 3.05981 -3.13459 0.04956 0.17530 -2.92374 -0.65800 2.89719 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3.12865 -3.12710 0.00797 0.00503 -3.13947 -3.13336 0.00532 -0.00347 3.14104 -3.13848 0.00603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.027571 0.005170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106397e-06 6-31G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 773 A 773 A 773 1392 773 148 148 5142.0959980269 75 75 75 1.00e+00 60 T IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0083841914 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 C30H36NNaO6Si C1 1 C1 1 C1 1 0.1238349 0.0737543 0.0611304 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 773 RedAO= T EigKep= 4.58D-04 NBF= 773 NBsUse= 773 1.00D-06 EigRej= -1.00D+00 NBFU= 773 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 766 766 766 766 766 MxSgAt= 75 MxSgA2= 75. 1 Closed 1 1 1 -2122.20770482284 -2122.20770482 1 2.106285978736e+03 -1.525446944841e+04 5.883898206479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4293749827 LenY= 4293151525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 75. Will process 76 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 23331 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 228 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 225 vectors produced by pass 0 Test12= 9.25D-14 1.00D-09 XBig12= 2.33D+02 3.82D+00. AX will form 72 AO Fock derivatives at one time. 225 vectors produced by pass 1 Test12= 9.25D-14 1.00D-09 XBig12= 2.38D+01 8.26D-01. 225 vectors produced by pass 2 Test12= 9.25D-14 1.00D-09 XBig12= 3.14D-01 5.36D-02. 225 vectors produced by pass 3 Test12= 9.25D-14 1.00D-09 XBig12= 2.81D-03 4.38D-03. 225 vectors produced by pass 4 Test12= 9.25D-14 1.00D-09 XBig12= 1.61D-05 3.05D-04. 225 vectors produced by pass 5 Test12= 9.25D-14 1.00D-09 XBig12= 6.28D-08 1.71D-05. 134 vectors produced by pass 6 Test12= 9.25D-14 1.00D-09 XBig12= 2.04D-10 8.33D-07. 10 vectors produced by pass 7 Test12= 9.25D-14 1.00D-09 XBig12= 6.27D-13 4.95D-08. 3 vectors produced by pass 8 Test12= 9.25D-14 1.00D-09 XBig12= 2.13D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1497 with 228 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 473.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 516.091 -4.479 513.477 -31.261 18.634 389.432 475.032 -9.519 456.978 -30.147 24.277 392.708 (Enter /opt/g16/l716.exe) PT55141.100S Mon Jul 6 02:39:12 2026 -67.04087 -39.15188 -19.67393 -19.65055 -19.61680 -19.59890 -19.59680 -19.58718 -14.77636 -10.67012 -10.64129 -10.60688 -10.60030 -10.59540 -10.58574 -10.57978 -10.57360 -10.57134 -10.57068 -10.56926 -10.56825 -10.56748 -10.55679 -10.55513 -10.55156 -10.54742 -10.54603 -10.54460 -10.54450 -10.54294 -10.53646 -10.53235 -10.52896 -10.52832 -10.52680 -10.52375 -10.52031 -10.51964 -10.49876 -5.56667 -3.87821 -3.87583 -3.87516 -2.41279 -1.29108 -1.29086 -1.29023 -1.22109 -1.15478 -1.14836 -1.12391 -1.11001 -1.10569 -1.04743 -0.97358 -0.94935 -0.92765 -0.89534 -0.87302 -0.85641 -0.85398 -0.84206 -0.83403 -0.83175 -0.82243 -0.79305 -0.77979 -0.76850 -0.76692 -0.76393 -0.75704 -0.70016 -0.69651 -0.68829 -0.68265 -0.67503 -0.67408 -0.65379 -0.63024 -0.62787 -0.60815 -0.60243 -0.58733 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2.34480 2.34520 2.36817 2.36887 2.37541 2.38097 2.38316 2.38520 2.39087 2.39295 2.40300 2.41222 2.41377 2.41749 2.41990 2.42998 2.44024 2.44426 2.45119 2.45315 2.45743 2.45918 2.46941 2.47252 2.48769 2.49397 2.49736 2.50160 2.50418 2.51275 2.51882 2.52493 2.53195 2.54518 2.54855 2.55261 2.55762 2.55955 2.57203 2.57230 2.58065 2.58452 2.58611 2.58858 2.59244 2.60337 2.60410 2.61369 2.62450 2.63188 2.63481 2.64167 2.64553 2.65587 2.65738 2.66501 2.66844 2.67250 2.67589 2.67870 2.68165 2.69176 2.69266 2.70720 2.71330 2.72038 2.73511 2.73737 2.74561 2.74794 2.75123 2.75696 2.75839 2.76028 2.76334 2.76797 2.77275 2.77676 2.78239 2.79339 2.80197 2.80728 2.82071 2.82994 2.83462 2.84575 2.85455 2.85889 2.87591 2.88348 2.88812 2.89307 2.89519 2.90603 2.91576 2.92402 2.92706 2.93508 2.94424 2.95553 2.96606 2.96771 2.97002 2.97927 2.98180 2.98845 2.99728 3.01234 3.04493 3.06636 3.07818 3.08024 3.10148 3.11967 3.14701 3.15236 3.16618 3.16826 3.18173 3.18871 3.19472 3.19914 3.22275 3.23518 3.24142 3.24204 3.24443 3.24753 3.24963 3.25217 3.25321 3.26257 3.27427 3.27971 3.31507 3.32027 3.33079 3.34798 3.35144 3.41003 3.41935 3.42557 3.42853 3.42884 3.43088 3.43311 3.43590 3.43988 3.44498 3.45325 3.45387 3.45994 3.49411 3.50698 3.51094 3.51701 3.52624 3.52926 3.53748 3.62914 3.84895 3.87631 4.07199 4.13699 4.17917 4.19460 4.21332 4.27636 4.29440 4.31648 4.32279 4.32762 4.36920 4.37692 4.40727 4.41891 4.43728 4.45370 4.46984 4.48105 4.48801 4.50086 4.51568 4.53901 4.56283 4.57248 4.59809 4.62173 4.62572 4.63703 4.65434 4.70255 4.73173 4.76207 4.80125 4.82620 4.84111 4.92012 4.98342 1-A. 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na 0.003336 0.282359 0.375574 -0.297614 0.251492 0.104874 0.061768 -0.543088 -0.648469 -0.667991 -0.043805 0.149798 0.160165 0.634971 0.117808 -0.351442 0.119635 0.121499 0.149842 -0.342127 0.126138 0.140386 0.123192 -0.366288 0.134983 0.135308 0.131171 -0.506972 -0.573696 -0.332329 0.171824 0.706482 -0.522880 -0.491500 -0.139192 0.150105 0.148603 0.156584 0.880102 -0.178150 -0.356084 0.112390 0.126464 0.134395 -0.357888 0.129358 0.122656 0.115680 -0.364260 0.122788 0.127557 0.120668 -0.133468 -0.164985 -0.145733 -0.140987 0.164324 -0.142571 0.164151 -0.148423 0.175722 0.177230 0.176045 -0.122916 -0.164715 -0.150541 -0.141429 0.130844 -0.140411 0.149230 -0.145682 0.144717 0.145370 0.147711 0.600337 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 14 15 16 20 24 28 29 30 32 33 34 35 39 40 41 45 49 53 54 55 56 58 60 64 65 66 67 69 71 75 C C C C C O O O C C C C C C N O C C O O C Si C C C C C C C C C C C C C C C C Na 0.003336 0.282359 0.375574 -0.192740 0.313260 -0.543088 -0.648469 -0.667991 0.266158 0.634971 0.117808 0.039535 0.047589 0.035174 -0.506972 -0.573696 -0.160505 0.706482 -0.522880 -0.491500 0.316101 0.880102 -0.178150 0.017166 0.009805 0.006754 -0.133468 -0.000661 0.018417 0.034734 0.034659 0.027622 -0.122916 -0.033871 -0.001311 0.003288 0.004958 0.002028 0.600337 -0.00000 5.64001123e+00 -3.33707331e+00 -2.60312886e+00 5.16091374e+02 -4.47916546e+00 5.13476544e+02 -3.12614408e+01 1.86340177e+01 3.89432269e+02 -6.7944 -0.0013 -0.0013 -0.0008 5.5811 8.2898 15.6571 25.6059 28.9225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1329 25.5797 28.2163 35.5813 38.7060 39.9611 46.8792 57.4272 59.7683 68.4614 71.6395 79.5495 84.6435 95.8539 103.5368 108.0862 117.4806 128.0663 138.6221 144.0047 151.7981 161.1636 164.8460 174.4021 193.6175 197.2239 200.6497 210.1613 217.7187 225.6525 231.4241 235.9867 238.7005 241.4419 246.9461 248.8195 252.6100 258.1034 264.8042 272.6594 290.9978 295.8775 296.0599 299.6220 323.0583 336.6404 346.3438 362.7014 375.5622 378.4518 380.1233 391.4958 408.5747 414.0450 419.4556 425.2865 435.1202 457.8645 470.9732 474.4358 484.0410 505.2634 519.3938 534.3795 592.4785 627.2605 627.6208 630.4226 638.7323 640.3005 655.9115 700.1688 725.5396 726.5507 728.6484 732.6841 740.8132 767.5730 779.7839 782.5268 788.7000 819.1080 830.3793 832.5741 850.1976 878.1860 894.8906 900.7561 909.6016 944.6413 951.7469 962.3411 964.8451 966.0301 967.4151 967.9210 968.9457 969.5135 997.8403 1009.1418 1013.9243 1019.5814 1020.2284 1022.9525 1029.6368 1033.0238 1035.6297 1039.0369 1040.8593 1043.5969 1056.8363 1058.9499 1059.5634 1065.4630 1071.8766 1087.8423 1104.1739 1122.1085 1139.7979 1149.8595 1171.0344 1173.3661 1184.6611 1195.2999 1203.7791 1206.1058 1207.4244 1216.9992 1223.9634 1232.0240 1235.4769 1236.2808 1246.5392 1252.0057 1267.5073 1273.4388 1293.8454 1301.4624 1303.2112 1312.3641 1322.3094 1351.6800 1364.3386 1366.9803 1376.5729 1401.0388 1403.4295 1403.7502 1408.8198 1428.0556 1429.6651 1449.6624 1455.3449 1464.0830 1471.2876 1477.7207 1485.0571 1487.3192 1489.8151 1490.0809 1490.2960 1495.1826 1496.5527 1496.8381 1502.8430 1505.6464 1507.7586 1508.7169 1509.6808 1512.8408 1514.2037 1525.0293 1526.9330 1538.6873 1589.6658 1639.0228 1653.4400 1662.9294 1677.0970 1757.3992 1794.2862 1816.3479 1861.5827 2919.8536 3040.9654 3041.9271 3045.1956 3049.5725 3072.4759 3074.2594 3079.3899 3092.1043 3111.5610 3113.0603 3116.5815 3127.5202 3130.5187 3132.4871 3138.0647 3148.4991 3150.7162 3156.8910 3162.5527 3169.5969 3172.9134 3180.7014 3191.4143 3201.2337 3205.0585 3207.1257 3207.9589 3208.3289 3215.1573 3222.2942 3225.2304 3230.3614 3234.1540 3239.7936 3244.8730 5.6968 5.4958 5.5519 3.5108 2.9724 3.5861 4.4897 4.4830 5.0178 4.9420 5.8693 4.3416 6.0527 4.7197 5.3906 5.8482 4.9809 8.3070 5.6598 5.5825 7.3368 4.1915 3.5675 5.8237 1.1665 5.1537 2.4905 4.1146 3.1232 2.3465 3.1878 1.0962 2.7374 4.1495 4.4324 3.9649 2.5744 3.0071 4.2022 1.3509 2.9105 1.2441 1.1736 2.5015 1.6426 1.5055 6.1655 4.1419 2.5964 2.5574 2.3722 4.6029 2.9611 3.0138 4.3016 4.2933 3.3604 4.7030 4.2715 3.7270 5.0818 4.4584 4.8455 3.4128 5.3039 6.1561 4.3743 6.1260 8.0883 4.2423 6.6938 6.1616 4.7878 2.9389 3.7911 2.2873 3.0542 1.5799 1.6472 3.3715 2.3945 3.8334 5.7871 6.6771 2.4395 3.6675 1.2492 1.2526 4.5993 1.5992 1.5470 1.3361 1.2259 4.3790 1.1993 1.3635 1.5799 1.5686 3.3983 4.9424 4.2910 1.3972 3.3919 1.4964 1.4230 1.4125 1.7732 1.2964 1.7018 1.3632 1.5112 2.6896 1.4106 2.6969 3.4635 1.8794 1.6420 1.6627 2.7140 2.8812 1.1053 1.1083 1.3126 2.2121 2.0550 1.6959 1.1882 1.1741 1.1814 1.7811 2.6373 2.5059 2.3228 2.3619 2.5728 2.7378 3.6845 4.0437 4.3369 4.2150 3.2191 1.5378 2.5521 1.4527 2.6246 1.2494 1.2538 1.3244 1.3454 1.2296 1.2589 1.4189 2.5610 2.1488 2.2178 1.0462 1.2638 1.0451 1.0457 1.0470 1.0737 1.5608 1.5053 1.2240 1.2051 1.0509 1.0500 1.0632 1.0769 1.1047 1.1054 1.0698 2.1411 2.1256 8.4941 5.3640 5.3862 5.7762 5.9037 7.3572 11.0887 11.8029 11.3485 1.0802 1.0362 1.0369 1.0385 1.0669 1.0361 1.0374 1.0388 1.0301 1.1006 1.1002 1.0990 1.1026 1.0983 1.1008 1.1029 1.1032 1.1033 1.1032 1.1026 1.0873 1.1025 1.1076 1.0911 1.0996 1.1075 1.0894 1.0878 1.0891 1.0894 1.0910 1.0911 1.0927 1.0979 1.0934 1.0979 0.0008 0.0021 0.0026 0.0026 0.0026 0.0034 0.0058 0.0087 0.0106 0.0136 0.0177 0.0162 0.0255 0.0255 0.0340 0.0403 0.0405 0.0803 0.0641 0.0682 0.0996 0.0641 0.0571 0.1044 0.0258 0.1181 0.0591 0.1071 0.0872 0.0704 0.1006 0.0360 0.0919 0.1425 0.1593 0.1446 0.0968 0.1180 0.1736 0.0592 0.1452 0.0642 0.0606 0.1323 0.1010 0.1005 0.4357 0.3210 0.2158 0.2158 0.2020 0.4157 0.2912 0.3044 0.4459 0.4575 0.3749 0.5809 0.5582 0.4943 0.7015 0.6706 0.7702 0.5742 1.0970 1.4271 1.0152 1.4345 1.9442 1.0248 1.6967 1.7797 1.4849 0.9140 1.1859 0.7234 0.9876 0.5484 0.5901 1.2164 0.8776 1.5154 2.3511 2.7270 1.0390 1.6665 0.5894 0.5988 2.2420 0.8408 0.8256 0.7290 0.6724 2.4077 0.6613 0.7526 0.8739 0.8687 1.9936 2.9655 2.5991 0.8558 2.0801 0.9226 0.8888 0.8881 1.1205 0.8246 1.0863 0.8748 0.9944 1.7770 0.9331 1.8038 2.3445 1.3104 1.1795 1.2335 2.0774 2.2444 0.8930 0.8990 1.0853 1.8621 1.7545 1.4535 1.0206 1.0245 1.0428 1.5928 2.3718 2.2565 2.1265 2.1814 2.4353 2.6158 3.6341 4.0354 4.3397 4.2771 3.3163 1.6553 2.7989 1.5994 2.9303 1.4449 1.4550 1.5376 1.5733 1.4774 1.5160 1.7568 3.1958 2.7138 2.8285 1.3460 1.6422 1.3622 1.3675 1.3697 1.4050 2.0559 1.9863 1.6157 1.6036 1.4036 1.4064 1.4258 1.4461 1.4896 1.4933 1.4659 2.9413 2.9651 12.6467 8.4900 8.6758 9.4111 9.7834 13.3877 21.0336 22.9424 23.1715 5.4261 5.6456 5.6529 5.6738 5.8459 5.7627 5.7764 5.8036 5.8028 6.2783 6.2821 6.2891 6.3543 6.3416 6.3638 6.3992 6.4432 6.4531 6.4780 6.4973 6.4356 6.5395 6.6022 6.5474 6.6392 6.7029 6.6022 6.5954 6.6049 6.6352 6.6745 6.6872 6.7185 6.7663 6.7616 6.8111 1.6416 6.4414 3.0223 1.2549 0.0474 0.3697 1.7307 0.3848 1.2151 1.7923 0.9209 2.1337 4.4369 2.5911 6.6468 1.7281 9.7800 9.0266 9.8791 18.3181 14.9744 14.8316 15.7646 3.1009 0.3761 0.6116 0.9114 1.6289 0.7270 4.3581 16.8497 0.2598 2.8469 1.5742 6.8253 16.0666 3.4480 5.3526 13.7366 0.6623 52.9254 0.6351 0.2965 9.3166 6.8162 7.4636 7.6547 38.0651 0.6125 3.5309 0.8793 11.6468 0.8411 0.3712 3.3946 5.9921 3.6957 41.0645 21.0986 24.5022 2.3821 91.8533 110.1638 7.0080 13.4172 11.6100 104.0185 3.1458 14.3542 10.8242 23.3625 42.4358 17.6702 82.5076 4.7785 129.8902 30.7608 17.0577 40.0136 49.4812 94.3727 12.2331 150.4782 139.8964 63.2253 18.1960 0.5650 0.6971 120.6179 1.2971 3.3298 4.1519 0.5937 37.9935 0.2760 0.6100 3.0704 1.7101 43.4816 1.2025 1.4995 0.7224 24.7235 0.1454 12.2531 12.2849 1.9553 0.2052 22.6333 3.5567 0.9357 0.2364 2.7298 0.6329 45.5967 16.0005 0.7269 6.0358 47.2193 116.5297 0.2322 1.5651 2.7876 97.8334 215.0342 291.0870 40.1624 10.1740 2.4669 103.7590 14.6030 20.5355 13.8690 179.1374 34.7541 97.2803 357.6104 0.9615 12.1978 6.7683 25.2248 1.0208 398.3642 30.3020 209.7057 1.2715 7.4406 24.3333 33.5855 4.2354 11.4662 42.6764 201.7649 18.8737 34.9681 0.4542 67.0404 0.7163 0.6004 1.2663 10.2116 83.1970 58.2738 21.2158 2.8640 8.2411 6.5884 31.5239 5.1880 9.1239 47.4223 3.6581 4.0494 4.9418 2133.8884 0.3915 0.5441 2.8857 5.8787 161.3020 17.5142 757.5092 270.7775 330.8274 40.2915 42.7840 70.4110 24.5176 28.8472 21.7622 26.8941 40.9524 55.4022 39.6715 46.0305 43.0687 5.4398 56.5607 36.4850 15.5048 33.0753 48.5579 56.3989 2.1677 15.5041 15.6713 4.1125 7.6925 14.2133 19.0275 5.5413 2.6579 2.3938 9.8298 10.2237 7.9469 10.1795 22.6936 15.7964 -0.01 -0.02 -0.01 -0.01 -0.05 -0.04 -0.00 -0.07 -0.05 0.00 -0.07 -0.07 0.02 -0.05 -0.08 0.00 -0.09 -0.07 0.04 -0.05 -0.09 0.02 -0.02 -0.07 -0.00 -0.08 -0.04 -0.00 -0.09 -0.06 -0.01 -0.00 0.01 -0.03 -0.02 -0.01 0.03 0.01 0.01 -0.05 0.04 0.05 -0.06 0.06 0.07 -0.11 0.07 0.09 -0.14 0.05 0.07 -0.12 0.09 0.11 -0.12 0.08 0.10 -0.02 0.10 0.10 0.02 0.09 0.09 -0.02 0.11 0.11 -0.03 0.12 0.12 -0.05 0.05 0.06 -0.01 0.04 0.04 -0.07 0.07 0.08 -0.08 0.02 0.04 -0.04 0.03 0.04 -0.07 0.07 0.08 -0.02 0.01 0.02 -0.04 -0.00 0.01 0.02 0.03 0.02 0.07 0.05 0.04 -0.00 0.01 0.01 0.03 0.03 0.00 0.01 0.01 -0.01 0.04 0.04 0.04 0.06 0.04 -0.03 -0.00 -0.04 -0.03 -0.02 -0.05 -0.03 -0.09 -0.08 -0.03 -0.10 -0.08 -0.03 -0.13 -0.06 -0.01 -0.10 -0.12 -0.06 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0.121292e+01 0.083834 0.193034 33 0.120783e+01 0.082006 0.188825 34 0.120283e+01 0.080204 0.184676 35 0.119320e+01 0.076715 0.176642 36 0.119005e+01 0.075565 0.173995 37 0.118385e+01 0.073296 0.168771 38 0.117527e+01 0.070139 0.161500 39 0.116543e+01 0.066485 0.153087 40 0.115468e+01 0.062461 0.143822 41 0.113253e+01 0.054048 0.124450 42 0.112725e+01 0.052019 0.119778 43 0.112705e+01 0.051945 0.119607 44 0.112335e+01 0.050517 0.116319 45 0.110179e+01 0.042098 0.096934 46 0.109120e+01 0.037906 0.087282 47 0.108438e+01 0.035180 0.081005 48 0.107408e+01 0.031036 0.071464 49 0.106693e+01 0.028136 0.064785 50 0.106543e+01 0.027524 0.063375 51 0.106457e+01 0.027176 0.062574 52 0.105907e+01 0.024926 0.057394 0.100000e+01 0.000000 0.000000 0.179196e+09 8.253329 19.003993 0.194502e+08 7.288925 16.783369 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.3355 -8.4820 -6.6165 17.9228 -226.1078 -217.8336 -213.9558 -7.0644 -35.2145 6.6788 -6.8088 1.4655 5.3432 -7.0644 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