Gaussian 16 GINC-ENVY SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 19-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 54 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 500.31379999999973 -2 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;2;3;4;5;6;7;8;9;10;1;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nS0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.271,-.859,.367;.537,-1.566,.046;-1.638,-.338,2.749;-.352,2.429,1.757;2.959,2.383,1.862;-3.116,1.824,.867;2.957,2.76,-.394;-3.089,2.714,-2.121;-5.301,2.223,-2.097;-8.108,-2.793,-.044;.904,.556,1.089;-1.914,-.087,.333;7.971,-1.084,-.193;6.814,-.374,-1.884;8.861,-.905,-1.179;8.148,-.471,-2.211;-1.009,-.05,1.486;.335,-.768,1.222;-.154,1.258,1.535;2.112,.729,.506;2.676,-.306,-.161;1.921,-1.63,-.347;-2.904,.869,.123;4.031,-.3,-.814;2.717,2.063,.574;-2.051,-1.684,2.934;-3.716,.621,-1.147;-4.894,-.295,-.852;-4.146,1.906,-1.841;-5.885,.11,.042;-4.983,-1.54,-1.475;6.727,-.758,-.632;-6.965,-.729,.314;-6.064,-2.379,-1.203;-7.055,-1.974,-.309;8.4,-1.557,1.099;.733,-1.287,2.105;-1.836,-.848,-.338;1.928,-1.919,-1.403;2.402,-2.425,.233;4.296,.703,-1.164;4.034,-.946,-1.699;-3.063,.119,-1.877;-2.745,-1.987,2.144;-1.189,-2.355,2.952;-2.567,-1.756,3.895;-5.832,1.077,.536;-4.219,-1.87,-2.173;-7.73,-.401,1.012;-6.128,-3.348,-1.691;8.144,-.803,1.848;9.482,-1.713,1.089;7.893,-2.501,1.309;-8.696,-2.355,.595; g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/moxalactam_-2/geom/Gau-200208.inp" -scrdir="/home/sgervasoni/temp/moxalactam_-2/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 30 30 31 31 33 33 34 34 36 36 36 24 32 18 22 17 26 19 25 23 25 29 29 35 54 18 19 20 17 23 38 15 32 36 16 32 16 18 19 37 21 25 22 24 39 40 27 41 42 44 45 46 28 29 43 30 31 33 47 34 48 35 49 35 50 51 52 53 1.8013 1.7687 1.4355 1.4401 1.4401 1.42 1.2082 1.349 1.229 1.2167 1.3596 1.2248 1.3601 0.9726 1.4472 1.3458 1.3524 1.4662 1.3922 1.0176 1.3403 1.3589 1.4412 1.3769 1.3125 1.3273 1.5465 1.5634 1.0988 1.3543 1.4664 1.5354 1.5042 1.0949 1.0953 1.5277 1.0949 1.0957 1.0943 1.0925 1.0931 1.5211 1.5224 1.1006 1.3948 1.395 1.3944 1.0872 1.3952 1.0862 1.3951 1.0863 1.3948 1.0868 1.0932 1.0932 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 18 17 35 18 18 19 17 17 23 15 15 32 16 13 14 3 3 3 12 12 18 2 2 2 11 11 17 4 4 11 11 11 21 20 20 22 2 2 2 21 21 39 6 6 12 1 1 1 21 21 41 5 5 7 3 3 3 44 44 45 23 23 23 28 28 29 27 27 30 8 8 9 28 28 33 28 28 34 1 1 13 30 30 35 31 31 35 10 10 33 13 13 13 51 51 52 1 2 3 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 32 22 26 54 19 20 20 23 38 38 32 36 36 32 16 15 12 18 19 18 19 19 11 17 37 17 37 37 11 17 17 21 25 25 22 24 24 21 39 40 39 40 40 12 27 27 21 41 42 41 42 42 7 20 20 44 45 46 45 46 46 28 29 43 29 43 43 30 31 31 9 27 27 33 47 47 34 48 48 13 14 14 35 49 49 35 50 50 33 34 34 51 52 53 52 53 53 100.291 112.5508 115.5222 108.9598 97.9131 120.5189 141.1093 122.6985 119.3476 117.9432 109.7673 120.3765 129.8562 105.6737 105.008 111.0277 114.5221 115.8791 112.2532 112.9834 112.5388 85.3254 112.2079 121.3493 110.1687 86.1369 111.3182 113.3838 134.0521 136.6361 89.0338 119.1116 117.7041 123.1105 120.9216 125.8671 113.1915 113.6512 106.3247 108.0452 109.9565 110.2293 108.4412 124.3981 122.5281 113.0732 109.527 109.1024 110.1637 111.1292 110.5341 106.3345 126.0372 109.5168 124.446 110.6612 110.7829 108.3153 110.0114 108.4845 108.5116 110.3754 113.0835 108.0644 112.207 108.2672 104.4898 119.9801 120.0153 120.0045 122.4312 112.0806 125.4576 120.0422 120.9902 118.9675 119.9379 120.8808 119.1812 123.8801 127.5966 108.5232 119.9884 119.2826 120.729 120.0575 119.6206 120.3218 120.0218 120.0089 119.9693 108.5511 109.4658 108.5383 109.6614 110.8418 109.7516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 24 24 22 22 22 18 18 18 26 26 26 17 17 17 54 54 19 19 19 20 20 20 18 18 20 20 18 18 19 19 23 23 23 38 38 38 17 17 38 38 32 36 15 15 36 36 15 15 15 32 32 32 32 16 16 13 3 3 3 12 12 12 19 19 19 3 3 12 12 18 18 11 11 25 25 11 11 21 21 20 20 20 24 24 24 20 20 20 22 22 22 6 6 6 12 12 12 23 23 29 29 43 43 23 23 28 28 43 43 27 27 31 31 27 27 30 30 28 28 47 47 28 28 48 48 30 30 49 49 31 31 50 50 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 24 24 24 32 32 18 18 18 22 22 22 17 17 17 26 26 26 35 35 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 23 23 23 23 15 15 32 32 32 32 36 36 36 36 36 36 16 32 32 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 21 41 42 13 14 11 17 37 21 39 40 12 18 19 44 45 46 33 34 2 17 37 2 17 37 4 17 4 17 21 25 21 25 3 18 19 3 18 19 6 27 6 27 16 16 1 14 1 14 51 52 53 51 52 53 15 1 13 14 2 11 37 2 11 37 2 11 37 4 11 4 11 4 11 22 24 22 24 5 7 5 7 2 39 40 2 39 40 1 41 42 1 41 42 28 29 43 28 29 43 30 31 30 31 30 31 8 9 8 9 8 9 33 47 33 47 34 48 34 48 35 49 35 49 35 50 35 50 10 34 10 34 10 33 10 33 -179.9942 -58.1518 58.223 -179.9059 -0.0284 53.6145 153.0241 -71.016 -38.3698 -159.4695 84.293 70.0738 -64.2186 -159.9941 -57.5714 64.7251 -176.3709 0.0447 179.992 132.548 10.16 -103.4594 -41.2455 -163.6336 82.747 175.4854 -10.027 -13.0454 161.4423 11.6162 -171.4104 -158.5637 18.4098 69.7343 -154.6554 -60.0568 -109.0497 26.5606 121.1592 0.0767 179.8102 178.8769 -1.3896 -0.0124 -179.965 179.8944 -0.0033 -0.1589 179.9434 119.8065 0.1349 -119.6386 -60.1354 -179.807 60.4195 -0.0258 -179.8757 0.0171 0.0234 125.0918 -121.1766 -9.5978 -9.8864 103.8451 -144.576 -122.4104 -8.6788 102.9 -60.3664 125.4043 70.579 -103.6502 -176.4521 9.3186 4.4062 -177.3272 -172.3945 5.872 63.1953 -116.8223 -119.9616 60.0207 9.642 128.6862 -111.8106 -168.8298 -49.7856 69.7176 90.382 -30.2359 -148.0579 -91.2358 148.1462 30.3243 -92.1553 34.4689 149.6256 88.1055 -145.2704 -30.1137 62.3902 -117.5864 -64.7215 115.3018 -179.5149 0.5085 55.2513 -122.7676 -179.1021 2.8789 -62.0254 119.9556 -179.9605 0.0613 0.0161 -179.962 179.9847 0.0217 0.0081 -179.955 -0.0404 -179.9751 179.9383 0.0035 -0.0081 -179.979 179.9556 -0.0153 179.9877 0.0403 -0.0785 179.9741 -179.9635 -0.0161 0.0072 179.9546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 54 1.00e+00 60 F Berny optimization. local minimum Step number 79 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00154 0.00236 0.00252 0.00337 0.00381 0.00414 0.00574 0.00719 0.00936 0.01030 0.01135 0.01174 0.01257 0.01376 0.01399 0.01619 0.01636 0.01671 0.01821 0.02037 0.02044 0.02139 0.02154 0.02158 0.02163 0.02174 0.02181 0.02205 0.02256 0.02280 0.03531 0.03953 0.04499 0.04911 0.05102 0.05350 0.05529 0.06073 0.06323 0.06478 0.06821 0.06907 0.07205 0.07347 0.07414 0.07640 0.07658 0.08000 0.08913 0.09477 0.10056 0.10547 0.10618 0.11095 0.11619 0.11998 0.12139 0.12857 0.13600 0.14160 0.15217 0.15838 0.15918 0.15962 0.15994 0.16021 0.16047 0.16079 0.16133 0.16201 0.16220 0.17520 0.18279 0.19762 0.20346 0.21112 0.21659 0.21836 0.22430 0.22586 0.22766 0.23196 0.23446 0.24070 0.24409 0.24633 0.24900 0.25045 0.25146 0.25349 0.25469 0.25776 0.25928 0.26310 0.26998 0.27372 0.27579 0.28155 0.28872 0.29684 0.30422 0.30974 0.31755 0.32495 0.33577 0.33784 0.33970 0.34159 0.34212 0.34274 0.34326 0.34443 0.34445 0.34456 0.34519 0.34603 0.34635 0.34869 0.35181 0.35259 0.35283 0.35718 0.36247 0.37775 0.38317 0.39341 0.39866 0.42247 0.42577 0.42765 0.43392 0.43766 0.44770 0.45011 0.46173 0.46510 0.46574 0.46753 0.47992 0.49753 0.50841 0.52975 0.53027 0.53336 0.53955 0.57007 0.58666 0.61112 0.67346 0.69263 0.75144 0.85053 0.91662 0.95189 0.99931 -7.50464436e-13 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 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1.99391 2.04055 1.94823 1.94919 1.85133 1.90080 1.91046 1.90273 1.95631 1.95965 1.82586 2.00548 1.89354 1.80604 2.12273 2.10875 2.05166 2.22744 1.99454 2.06082 2.12046 2.08229 2.08043 2.12661 2.08329 2.07329 2.15365 2.23694 1.89260 2.09309 2.09848 2.09162 2.08715 2.11346 2.08257 2.14001 2.05578 2.08740 1.91918 1.87546 1.92197 1.91565 1.91563 1.91558 2.95222 -1.24958 0.83526 3.10182 -0.04054 0.98985 2.71991 -1.22583 -0.74806 -2.84715 1.43068 0.94734 -1.36083 -2.98737 -1.13358 0.99904 3.06992 -0.00402 3.13806 2.01348 -0.03594 -2.06508 -0.74772 -2.79714 1.45691 -3.07011 0.03579 -0.40941 2.69649 0.19381 -2.85618 -2.37712 0.85608 1.04508 -2.91385 -1.25135 -2.35275 -0.02850 1.63400 -0.03685 -3.12432 -2.93753 0.25819 0.00146 -3.14006 3.13899 -0.00197 -0.00267 3.13955 2.11848 0.03417 -2.05163 -1.02303 -3.10734 1.09004 -0.00076 -3.13927 0.00165 -0.00044 2.42471 -1.88479 0.11222 0.09370 2.06738 -2.21880 -1.94211 0.03157 2.02858 -1.22413 1.95528 1.11063 -1.99314 3.07057 -0.03319 0.07277 -3.05367 3.11144 -0.01499 0.53011 -2.62968 -2.50676 0.61663 0.21020 2.26558 -1.96344 -2.94562 -0.89024 1.16393 1.65812 -0.39645 -2.57310 -1.46922 2.75940 0.58275 0.08963 2.37781 -1.95866 -3.10587 -0.81769 1.12903 1.14622 -2.00528 -1.11847 2.01322 -3.12961 0.00208 1.02427 -2.14467 -2.99587 0.11837 -0.93479 2.17945 3.13640 0.00084 0.00440 -3.13116 -3.13269 0.00875 -0.00061 3.14083 -0.00430 3.14028 3.13126 -0.00733 -0.00325 3.14059 3.13850 -0.00085 -3.14078 0.00031 -0.00217 3.13893 -3.13869 0.00338 0.00070 -3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000079 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.392909e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 30 30 31 31 33 33 34 34 36 36 36 24 32 18 22 17 26 19 25 23 25 29 29 35 54 18 19 20 17 23 38 15 32 36 16 32 16 18 19 37 21 25 22 24 39 40 27 41 42 44 45 46 28 29 43 30 31 33 47 34 48 35 49 35 50 51 52 53 1.8756 1.7512 1.4009 1.4359 1.4009 1.4298 1.2106 1.2525 1.2293 1.258 1.2675 1.246 1.3709 0.9674 1.4565 1.3852 1.4068 1.4328 1.3704 1.0326 1.3561 1.3528 1.4563 1.3605 1.3293 1.2917 1.5687 1.5747 1.0976 1.3558 1.5474 1.5215 1.4972 1.0949 1.1017 1.5448 1.0883 1.0915 1.0943 1.0976 1.0911 1.5076 1.5915 1.0981 1.4026 1.3996 1.3928 1.0845 1.3964 1.0876 1.4011 1.0877 1.3967 1.0856 1.092 1.0885 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 18 17 35 18 18 19 17 17 23 15 15 32 16 13 14 3 3 3 12 12 18 2 2 2 11 11 17 4 4 11 11 11 21 20 20 22 2 2 2 21 21 39 6 6 12 1 1 1 21 21 41 5 5 7 3 3 3 44 44 45 23 23 23 28 28 29 27 27 30 8 8 9 28 28 33 28 28 34 1 1 13 30 30 35 31 31 35 10 10 33 13 13 13 51 51 52 1 2 3 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 32 22 26 54 19 20 20 23 38 38 32 36 36 32 16 15 12 18 19 18 19 19 11 17 37 17 37 37 11 17 17 21 25 25 22 24 24 21 39 40 39 40 40 12 27 27 21 41 42 41 42 42 7 20 20 44 45 46 45 46 46 28 29 43 29 43 43 30 31 31 9 27 27 33 47 47 34 48 48 13 14 14 35 49 49 35 50 50 33 34 34 51 52 53 52 53 53 100.2811 111.046 115.0231 109.1154 96.1284 121.6334 136.8907 123.579 120.7941 114.1511 107.9672 121.8571 130.1757 105.5877 106.5701 111.4371 115.1082 114.3124 110.2678 112.3413 116.6796 84.5491 111.3477 116.0148 111.5897 88.4578 112.7455 114.7278 132.8945 136.2686 90.7982 115.0832 117.1049 127.5672 122.0743 122.2449 115.6755 114.6569 105.052 109.7718 109.5143 110.3272 107.1423 123.3827 123.0221 113.5186 108.9727 107.5745 106.3415 110.0237 112.3257 111.399 128.8324 114.2425 116.9152 111.6256 111.6806 106.0736 108.9081 109.4613 109.0184 112.088 112.28 104.6138 114.9056 108.4918 103.4782 121.6236 120.8227 117.5514 127.6228 114.279 118.0764 121.4931 119.3063 119.1997 121.8459 119.3635 118.7906 123.395 128.1672 108.4377 119.9253 120.2338 119.8407 119.5847 121.0925 119.3227 122.6137 117.7873 119.599 109.9608 107.4559 110.121 109.7588 109.7578 109.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 24 24 22 22 22 18 18 18 26 26 26 17 17 17 54 54 19 19 19 20 20 20 18 18 20 20 18 18 19 19 23 23 23 38 38 38 17 17 38 38 32 36 15 15 36 36 15 15 15 32 32 32 32 16 16 13 3 3 3 12 12 12 19 19 19 3 3 12 12 18 18 11 11 25 25 11 11 21 21 20 20 20 24 24 24 20 20 20 22 22 22 6 6 6 12 12 12 23 23 29 29 43 43 23 23 28 28 43 43 27 27 31 31 27 27 30 30 28 28 47 47 28 28 48 48 30 30 49 49 31 31 50 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 24 24 24 32 32 18 18 18 22 22 22 17 17 17 26 26 26 35 35 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 23 23 23 23 15 15 32 32 32 32 36 36 36 36 36 36 16 32 32 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 21 41 42 13 14 11 17 37 21 39 40 12 18 19 44 45 46 33 34 2 17 37 2 17 37 4 17 4 17 21 25 21 25 3 18 19 3 18 19 6 27 6 27 16 16 1 14 1 14 51 52 53 51 52 53 15 1 13 14 2 11 37 2 11 37 2 11 37 4 11 4 11 4 11 22 24 22 24 5 7 5 7 2 39 40 2 39 40 1 41 42 1 41 42 28 29 43 28 29 43 30 31 30 31 30 31 8 9 8 9 8 9 33 47 33 47 34 48 34 48 35 49 35 49 35 50 35 50 10 34 10 34 10 33 10 169.1502 -71.595 47.8577 177.7215 -2.3222 56.7141 155.8396 -70.2351 -42.8609 -163.1298 81.972 54.2787 -77.9699 -171.1636 -64.9491 57.2412 175.8937 -0.2303 179.7976 115.3641 -2.0592 -118.3201 -42.8412 -160.2645 83.4746 -175.9044 2.0508 -23.4576 154.4976 11.1045 -163.6469 -136.1991 49.0496 59.8789 -166.9515 -71.6974 -134.802 -1.6325 93.6217 -2.1114 -179.0101 -168.3081 14.7932 0.0839 -179.9124 179.8512 -0.1127 -0.1529 179.8832 121.3796 1.9576 -117.5501 -58.6158 -178.0378 62.4544 -0.0434 -179.867 0.0946 -0.0254 138.9257 -107.9907 6.4296 5.3684 118.4521 -127.1277 -111.2745 1.8091 116.2294 -70.1377 112.0295 63.6346 -114.1983 175.931 -1.9019 4.1692 -174.9622 178.2725 -0.8589 30.3732 -150.6693 -143.6269 35.3306 12.0434 129.8084 -112.4966 -168.7717 -51.0067 66.6883 95.0036 -22.7147 -147.4274 -84.1797 158.1019 33.3892 5.1355 136.2389 -112.2223 -177.953 -46.8496 64.6892 65.6737 -114.8937 -64.0836 115.3491 -179.313 0.1197 58.6862 -122.8811 -171.6508 6.7819 -53.5597 124.873 179.7025 0.048 0.252 -179.4025 -179.4898 0.5013 -0.0347 179.9564 -0.2466 179.9249 179.4082 -0.4203 -0.1863 179.9423 179.8226 -0.0489 -179.9537 0.018 -0.1245 179.8472 -179.8336 0.1934 0.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.31379999999973 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2.11813 2.12818 2.13945 2.14285 2.15367 2.15551 2.16096 2.16611 2.17674 2.18355 2.18935 2.19815 2.20440 2.20519 2.22088 2.23425 2.24844 2.27990 2.28303 2.29334 2.29529 2.30139 2.30689 2.31856 2.32325 2.33627 2.34205 2.34436 2.35651 2.36104 2.37973 2.38885 2.39643 2.40581 2.41440 2.41665 2.42032 2.42419 2.42649 2.43271 2.46117 2.46337 2.47093 2.48084 2.48389 2.49368 2.50130 2.50808 2.51801 2.53124 2.54090 2.54330 2.56196 2.56743 2.57300 2.58061 2.59497 2.59763 2.61310 2.61362 2.61574 2.62329 2.62421 2.62997 2.63245 2.63806 2.64807 2.65730 2.66598 2.67467 2.67923 2.69285 2.70654 2.71467 2.72330 2.72759 2.73896 2.74180 2.74558 2.75110 2.75436 2.77205 2.78271 2.79384 2.80520 2.80944 2.81773 2.83272 2.83867 2.84293 2.85216 2.85525 2.86045 2.86970 2.87636 2.88303 2.89913 2.92423 2.92505 2.93465 2.93571 2.95534 2.96501 2.96945 2.98322 3.00292 3.00996 3.02671 3.03855 3.04756 3.07576 3.09487 3.10759 3.11487 3.12531 3.12773 3.16528 3.18170 3.20685 3.20796 3.21356 3.22590 3.25860 3.26448 3.28923 3.31158 3.32602 3.36814 3.37557 3.38532 3.39733 3.41410 3.41800 3.43154 3.44283 3.44831 3.47013 3.47548 3.51619 3.52257 3.54882 3.68848 3.84929 3.91221 3.92621 3.98872 4.00877 4.05662 4.05822 4.10551 4.11524 4.13291 4.16047 4.17161 4.20251 4.21061 4.22472 4.27438 4.28402 4.29750 4.31046 4.34803 4.41755 4.43940 4.44042 4.47691 4.47937 4.49763 4.52456 4.53791 4.57629 4.61773 4.70210 4.77918 4.81042 4.87198 5.02773 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 S O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.157425 -0.520410 -0.519304 -0.514737 -0.629969 -0.568133 -0.633382 -0.641491 -0.618683 -0.586263 -0.514897 -0.584307 -0.296942 -0.376224 -0.085807 -0.133257 0.304168 0.350417 0.588218 0.232856 -0.049488 0.033960 0.584663 -0.387033 0.490947 -0.090031 -0.347790 0.173594 0.537697 -0.104245 -0.165114 0.325323 -0.162798 -0.126976 0.313080 -0.191810 0.120862 0.310147 0.138754 0.127548 0.189715 0.161853 0.133063 0.120643 0.112104 0.128396 0.085165 0.089129 0.097359 0.091696 0.170941 0.169106 0.170748 0.339512 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1309 -13.5393 5.4836 15.1805 -329.7654 -245.6271 -276.2440 -66.5364 19.7712 -37.5567 -45.8865 38.2517 7.6348 -66.5364 19.7712 -37.5567 -103.7277 -8.3116 51.6532 -187.1096 -61.1702 401.6139 -55.9277 -8.9520 -31.3023 46.6411 -36009.9149 -2630.2775 -3371.8820 -3573.9161 3328.7871 -1191.0494 -276.0561 24.1404 -260.3890 -5465.9234 -7166.7141 -968.7275 -251.0176 -62.2000 -521.0157 0 -2176.9274263 2.87E-9 1.531E-6 -34.1155193,28.439218,5.6763013,-49.468189,14.6993681,-27.9225163 C01 [X(C20H18N6O9S1)] 2.3263494 -6.0033576 2.390725 -0.000000000 0.000000217 -0.000000202 0.000000052 -0.000000124 0.000001469 -0.000000058 0.000003554 0.000000822 -0.000000040 0.000001977 -0.000002899 -0.000000067 0.000002821 -0.000003778 -0.000000037 0.000001637 -0.000000600 -0.000000027 0.000000217 -0.000004328 0.000000062 -0.000002622 0.000001664 0.000000044 -0.000003863 0.000000180 -0.000000017 -0.000001295 -0.000001292 0.000000001 0.000001589 -0.000000994 0.000000038 0.000000678 0.000000890 0.000000041 -0.000000772 -0.000000164 0.000000047 -0.000002721 -0.000001137 -0.000000009 -0.000002125 -0.000000498 -0.000000016 -0.000003272 -0.000001146 0.000000024 0.000001927 0.000000372 -0.000000061 0.000001469 0.000000748 -0.000000092 0.000001916 -0.000001512 0.000000034 0.000000790 -0.000001662 -0.000000002 -0.000000269 -0.000000584 -0.000000032 -0.000000643 0.000001184 -0.000000006 0.000000526 0.000000421 -0.000000022 -0.000001070 -0.000001063 -0.000000065 0.000001284 -0.000003500 -0.000000007 0.000003849 0.000002545 0.000000006 -0.000000919 0.000001050 -0.000000002 -0.000001069 0.000000448 0.000000033 -0.000002682 0.000001013 -0.000000012 -0.000001342 -0.000001247 0.000000020 -0.000000775 0.000001515 0.000000030 -0.000001151 -0.000000547 -0.000000074 -0.000001443 -0.000001855 0.000000042 -0.000000870 0.000000968 0.000000123 -0.000001186 -0.000000719 -0.000000007 0.000000810 0.000000498 -0.000000016 0.000002469 0.000001531 0.000000010 -0.000000469 0.000001378 0.000000039 -0.000002012 0.000001351 0.000000028 -0.000000111 0.000002124 -0.000000020 -0.000001161 -0.000002390 0.000000032 -0.000002332 -0.000000453 0.000000036 -0.000000697 0.000002446 -0.000000015 0.000003081 0.000002953 -0.000000010 0.000003469 0.000003335 -0.000000029 0.000005150 0.000002704 0.000000003 -0.000001534 -0.000002129 0.000000031 -0.000000542 0.000002845 -0.000000008 -0.000001687 -0.000003170 0.000000016 -0.000000706 0.000001816 -0.000000025 0.000001837 -0.000000324 -0.000000004 0.000000614 0.000000567 0.000000006 0.000001028 0.000001763 -0.000000017 -0.000001445 -0.000002409 500.31379999999973 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;2;3;4;5;6;7;8;9;10;1;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nS0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4529,-.2229,.266;.8746,-1.6061,.0359;-1.2013,-1.1051,2.9845;-.8673,1.8369,1.7492;2.2299,2.6012,2.3454;-3.5786,-.0431,1.4578;3.0906,3.0141,.2921;-1.9066,-1.8173,-1.9431;-3.5823,-.6505,-2.9013;-9.2481,.4335,-.788;.946,.3433,1.3641;-1.7475,-1.1607,.657;8.0712,-.2319,-.5397;6.733,.5114,-2.0861;8.8307,.0812,-1.6187;8.0209,.52,-2.5243;-.8325,-.7504,1.6804;.6568,-1.0834,1.3172;-.3501,.748,1.6383;2.0803,.8874,.7344;2.7359,.0422,-.0988;2.2195,-1.3567,-.401;-3.0575,-.7613,.607;4.0231,.4167,-.7656;2.5059,2.3135,1.158;-1.4676,-2.4961,3.1806;-3.84,-1.3618,-.5819;-5.2618,-.8633,-.6345;-3.0383,-1.2464,-1.9519;-5.5599,.4841,-.8857;-6.3365,-1.7395,-.4441;6.7811,.0378,-.845;-6.8747,.9405,-.9397;-7.6618,-1.3029,-.4987;-7.9342,.0445,-.7457;8.6561,-.7611,.6845;1.2,-1.652,2.083;-1.4053,-1.5973,-.214;2.2002,-1.5133,-1.4845;2.8962,-2.1147,.0247;4.1143,1.4999,-.8179;4.1274,-.0398,-1.7516;-3.8567,-2.442,-.3853;-2.3409,-2.8241,2.6084;-.6064,-3.117,2.9024;-1.6646,-2.6186,4.2467;-4.7491,1.186,-1.0472;-6.139,-2.7909,-.248;-7.0825,1.9903,-1.1348;-8.4861,-1.9935,-.3501;8.418,-.1057,1.525;9.7344,-.799,.5414;8.2741,-1.7653,.8798;-9.2916,1.3841,-.9625; Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.31379999999973 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;2;3;4;5;6;7;8;9;10;1;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nS0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4529,-.2229,.266;.8746,-1.6061,.0359;-1.2013,-1.1051,2.9845;-.8673,1.8369,1.7492;2.2299,2.6012,2.3454;-3.5786,-.0431,1.4578;3.0906,3.0141,.2921;-1.9066,-1.8173,-1.9431;-3.5823,-.6505,-2.9013;-9.2481,.4335,-.788;.946,.3433,1.3641;-1.7475,-1.1607,.657;8.0712,-.2319,-.5397;6.733,.5114,-2.0861;8.8307,.0812,-1.6187;8.0209,.52,-2.5243;-.8325,-.7504,1.6804;.6568,-1.0834,1.3172;-.3501,.748,1.6383;2.0803,.8874,.7344;2.7359,.0422,-.0988;2.2195,-1.3567,-.401;-3.0575,-.7613,.607;4.0231,.4167,-.7656;2.5059,2.3135,1.158;-1.4676,-2.4961,3.1806;-3.84,-1.3618,-.5819;-5.2618,-.8633,-.6345;-3.0383,-1.2464,-1.9519;-5.5599,.4841,-.8857;-6.3365,-1.7395,-.4441;6.7811,.0378,-.845;-6.8747,.9405,-.9397;-7.6618,-1.3029,-.4987;-7.9342,.0445,-.7457;8.6561,-.7611,.6845;1.2,-1.652,2.083;-1.4053,-1.5973,-.214;2.2002,-1.5133,-1.4845;2.8962,-2.1147,.0247;4.1143,1.4999,-.8179;4.1274,-.0398,-1.7516;-3.8567,-2.442,-.3853;-2.3409,-2.8241,2.6084;-.6064,-3.117,2.9024;-1.6646,-2.6186,4.2467;-4.7491,1.186,-1.0472;-6.139,-2.7909,-.248;-7.0825,1.9903,-1.1348;-8.4861,-1.9935,-.3501;8.418,-.1057,1.525;9.7344,-.799,.5414;8.2741,-1.7653,.8798;-9.2916,1.3841,-.9625; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 30 30 31 31 33 33 34 34 36 36 36 24 32 18 22 17 26 19 25 23 25 29 29 35 54 18 19 20 17 23 38 15 32 36 16 32 16 18 19 37 21 25 22 24 39 40 27 41 42 44 45 46 28 29 43 30 31 33 47 34 48 35 49 35 50 51 52 53 1.8756 1.7512 1.4009 1.4359 1.4009 1.4298 1.2106 1.2525 1.2293 1.258 1.2675 1.246 1.3709 0.9674 1.4565 1.3852 1.4068 1.4328 1.3704 1.0326 1.3561 1.3528 1.4563 1.3605 1.3293 1.2917 1.5687 1.5747 1.0976 1.3558 1.5474 1.5215 1.4972 1.0949 1.1017 1.5448 1.0883 1.0915 1.0943 1.0976 1.0911 1.5076 1.5915 1.0981 1.4026 1.3996 1.3928 1.0845 1.3964 1.0876 1.4011 1.0877 1.3967 1.0856 1.092 1.0885 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 18 17 35 18 18 19 17 17 23 15 15 32 16 13 14 3 3 3 12 12 18 2 2 2 11 11 17 4 4 11 11 11 21 20 20 22 2 2 2 21 21 39 6 6 12 1 1 1 21 21 41 5 5 7 3 3 3 44 44 45 23 23 23 28 28 29 27 27 30 8 8 9 28 28 33 28 28 34 1 1 13 30 30 35 31 31 35 10 10 33 13 13 13 51 51 52 1 2 3 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 32 22 26 54 19 20 20 23 38 38 32 36 36 32 16 15 12 18 19 18 19 19 11 17 37 17 37 37 11 17 17 21 25 25 22 24 24 21 39 40 39 40 40 12 27 27 21 41 42 41 42 42 7 20 20 44 45 46 45 46 46 28 29 43 29 43 43 30 31 31 9 27 27 33 47 47 34 48 48 13 14 14 35 49 49 35 50 50 33 34 34 51 52 53 52 53 53 100.2811 111.046 115.0231 109.1154 96.1284 121.6334 136.8907 123.579 120.7941 114.1511 107.9672 121.8571 130.1757 105.5877 106.5701 111.4371 115.1082 114.3124 110.2678 112.3413 116.6796 84.5491 111.3477 116.0148 111.5897 88.4578 112.7455 114.7278 132.8945 136.2686 90.7982 115.0832 117.1049 127.5672 122.0743 122.2449 115.6755 114.6569 105.052 109.7718 109.5143 110.3272 107.1423 123.3827 123.0221 113.5186 108.9727 107.5745 106.3415 110.0237 112.3257 111.399 128.8324 114.2425 116.9152 111.6256 111.6806 106.0736 108.9081 109.4613 109.0184 112.088 112.28 104.6138 114.9056 108.4918 103.4782 121.6236 120.8227 117.5514 127.6228 114.279 118.0764 121.4931 119.3063 119.1997 121.8459 119.3635 118.7906 123.395 128.1672 108.4377 119.9253 120.2338 119.8407 119.5847 121.0925 119.3227 122.6137 117.7873 119.599 109.9608 107.4559 110.121 109.7588 109.7578 109.7545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 24 24 22 22 22 18 18 18 26 26 26 17 17 17 54 54 19 19 19 20 20 20 18 18 20 20 18 18 19 19 23 23 23 38 38 38 17 17 38 38 32 36 15 15 36 36 15 15 15 32 32 32 32 16 16 13 3 3 3 12 12 12 19 19 19 3 3 12 12 18 18 11 11 25 25 11 11 21 21 20 20 20 24 24 24 20 20 20 22 22 22 6 6 6 12 12 12 23 23 29 29 43 43 23 23 28 28 43 43 27 27 31 31 27 27 30 30 28 28 47 47 28 28 48 48 30 30 49 49 31 31 50 50 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 24 24 24 32 32 18 18 18 22 22 22 17 17 17 26 26 26 35 35 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 23 23 23 23 15 15 32 32 32 32 36 36 36 36 36 36 16 32 32 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 21 41 42 13 14 11 17 37 21 39 40 12 18 19 44 45 46 33 34 2 17 37 2 17 37 4 17 4 17 21 25 21 25 3 18 19 3 18 19 6 27 6 27 16 16 1 14 1 14 51 52 53 51 52 53 15 1 13 14 2 11 37 2 11 37 2 11 37 4 11 4 11 4 11 22 24 22 24 5 7 5 7 2 39 40 2 39 40 1 41 42 1 41 42 28 29 43 28 29 43 30 31 30 31 30 31 8 9 8 9 8 9 33 47 33 47 34 48 34 48 35 49 35 49 35 50 35 50 10 34 10 34 10 33 10 33 169.1502 -71.595 47.8577 177.7215 -2.3222 56.7141 155.8396 -70.2351 -42.8609 -163.1298 81.972 54.2787 -77.9699 -171.1636 -64.9491 57.2412 175.8937 -0.2303 179.7976 115.3641 -2.0592 -118.3201 -42.8412 -160.2645 83.4746 -175.9044 2.0508 -23.4576 154.4976 11.1045 -163.6469 -136.1991 49.0496 59.8789 -166.9515 -71.6974 -134.802 -1.6325 93.6217 -2.1114 -179.0101 -168.3081 14.7932 0.0839 -179.9124 179.8512 -0.1127 -0.1529 179.8832 121.3796 1.9576 -117.5501 -58.6158 -178.0378 62.4544 -0.0434 -179.867 0.0946 -0.0254 138.9257 -107.9907 6.4296 5.3684 118.4521 -127.1277 -111.2745 1.8091 116.2294 -70.1377 112.0295 63.6346 -114.1983 175.931 -1.9019 4.1692 -174.9622 178.2725 -0.8589 30.3732 -150.6693 -143.6269 35.3306 12.0434 129.8084 -112.4966 -168.7717 -51.0067 66.6883 95.0036 -22.7147 -147.4274 -84.1797 158.1019 33.3892 5.1355 136.2389 -112.2223 -177.953 -46.8496 64.6892 65.6737 -114.8937 -64.0836 115.3491 -179.313 0.1197 58.6862 -122.8811 -171.6508 6.7819 -53.5597 124.873 179.7025 0.048 0.252 -179.4025 -179.4898 0.5013 -0.0347 179.9564 -0.2466 179.9249 179.4082 -0.4203 -0.1863 179.9423 179.8226 -0.0489 -179.9537 0.018 -0.1245 179.8472 -179.8336 0.1934 0.0402 -179.9329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00141 0.00197 0.00235 0.00240 0.00289 0.00328 0.00355 0.00428 0.00520 0.00599 0.00628 0.00748 0.00827 0.00915 0.01049 0.01181 0.01290 0.01365 0.01534 0.01607 0.01684 0.01735 0.01968 0.01993 0.02181 0.02308 0.02345 0.02713 0.02761 0.03057 0.03306 0.03566 0.04006 0.04598 0.04738 0.04930 0.05099 0.05324 0.05614 0.05977 0.06043 0.06053 0.06250 0.06326 0.06413 0.06638 0.06764 0.07362 0.07869 0.07919 0.08406 0.08664 0.08715 0.09618 0.10267 0.10521 0.10837 0.11360 0.11421 0.11662 0.11917 0.12014 0.12371 0.12703 0.13013 0.13191 0.14123 0.14532 0.14555 0.15266 0.16052 0.16437 0.16627 0.16933 0.17149 0.17331 0.17530 0.17942 0.18079 0.18266 0.18503 0.18617 0.18802 0.18940 0.19163 0.19551 0.20090 0.20227 0.20482 0.20630 0.21007 0.21226 0.22284 0.22761 0.23029 0.23165 0.23702 0.24222 0.25508 0.26599 0.27314 0.28503 0.29047 0.29640 0.30212 0.30934 0.31085 0.31641 0.31946 0.32105 0.32471 0.32717 0.32794 0.33025 0.33242 0.33584 0.34190 0.34359 0.34389 0.34523 0.34574 0.34813 0.34904 0.35469 0.35640 0.35685 0.35841 0.36129 0.36427 0.36706 0.37206 0.38057 0.38336 0.38568 0.40036 0.41435 0.42681 0.42882 0.44903 0.45855 0.46453 0.46615 0.47521 0.51398 0.52318 0.55862 0.56203 0.58064 0.59767 0.60660 0.65358 0.76491 0.76530 0.80118 0.85264 Angle between quadratic step and forces= 79.31 degrees. 1 2 0.00000652 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 3.54430 3.30923 2.64727 2.71346 2.64733 2.70195 2.28762 2.36689 2.32302 2.37735 2.39527 2.35465 2.59068 1.82821 2.75247 2.61763 2.65852 2.70755 2.58969 1.95141 2.56268 2.55651 2.75204 2.57089 2.51199 2.44099 2.96433 2.97575 2.07417 2.56211 2.92421 2.87521 2.82937 2.06913 2.08198 2.91930 2.05667 2.06273 2.06802 2.07410 2.06182 2.84893 3.00743 2.07514 2.65057 2.64493 2.63205 2.04950 2.63883 2.05528 2.64770 2.05551 2.63931 2.05151 2.06366 2.05699 2.06367 1.75023 1.93812 2.00753 1.90442 1.67776 2.12290 2.38919 2.15686 2.10825 1.99231 1.88438 2.12681 2.27199 1.84285 1.86000 1.94494 2.00902 1.99513 1.92454 1.96073 2.03644 1.47566 1.94338 2.02484 1.94761 1.54388 1.96778 2.00238 2.31945 2.37834 1.58473 2.00858 2.04387 2.22647 2.13060 2.13358 2.01892 2.00114 1.83350 1.91588 1.91139 1.92557 1.86999 2.15343 2.14714 1.98127 1.90193 1.87753 1.85601 1.92028 1.96045 1.94428 2.24855 1.99391 2.04056 1.94823 1.94919 1.85133 1.90080 1.91046 1.90273 1.95631 1.95966 1.82586 2.00548 1.89354 1.80603 2.12273 2.10875 2.05166 2.22744 1.99454 2.06082 2.12046 2.08229 2.08043 2.12661 2.08329 2.07329 2.15365 2.23694 1.89260 2.09309 2.09848 2.09162 2.08715 2.11346 2.08257 2.14001 2.05578 2.08740 1.91918 1.87546 1.92197 1.91565 1.91563 1.91558 2.95223 -1.24957 0.83527 3.10182 -0.04053 0.98985 2.71991 -1.22583 -0.74806 -2.84715 1.43068 0.94734 -1.36083 -2.98737 -1.13358 0.99905 3.06992 -0.00402 3.13806 2.01348 -0.03594 -2.06508 -0.74772 -2.79714 1.45691 -3.07011 0.03579 -0.40941 2.69649 0.19381 -2.85618 -2.37712 0.85608 1.04508 -2.91385 -1.25135 -2.35274 -0.02849 1.63401 -0.03685 -3.12432 -2.93753 0.25819 0.00146 -3.14006 3.13900 -0.00197 -0.00267 3.13955 2.11847 0.03417 -2.05164 -1.02304 -3.10735 1.09004 -0.00076 -3.13927 0.00165 -0.00044 2.42471 -1.88479 0.11222 0.09370 2.06738 -2.21880 -1.94211 0.03158 2.02859 -1.22413 1.95528 1.11063 -1.99314 3.07057 -0.03319 0.07277 -3.05367 3.11144 -0.01499 0.53011 -2.62968 -2.50676 0.61663 0.21020 2.26558 -1.96344 -2.94562 -0.89024 1.16393 1.65813 -0.39645 -2.57309 -1.46921 2.75940 0.58275 0.08963 2.37782 -1.95865 -3.10587 -0.81768 1.12904 1.14622 -2.00527 -1.11847 2.01322 -3.12960 0.00209 1.02427 -2.14468 -2.99587 0.11837 -0.93479 2.17945 3.13640 0.00084 0.00440 -3.13116 -3.13269 0.00875 -0.00060 3.14083 -0.00430 3.14028 3.13126 -0.00734 -0.00325 3.14059 3.13850 -0.00085 -3.14078 0.00031 -0.00217 3.13893 -3.13869 0.00338 0.00070 -3.14042 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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2.00858 2.04387 2.22647 2.13060 2.13358 2.01892 2.00114 1.83350 1.91588 1.91139 1.92557 1.86999 2.15343 2.14714 1.98127 1.90193 1.87753 1.85601 1.92027 1.96045 1.94428 2.24855 1.99391 2.04056 1.94823 1.94919 1.85133 1.90080 1.91046 1.90273 1.95631 1.95966 1.82586 2.00548 1.89354 1.80603 2.12273 2.10875 2.05166 2.22744 1.99455 2.06082 2.12046 2.08229 2.08043 2.12661 2.08329 2.07329 2.15365 2.23694 1.89260 2.09309 2.09848 2.09161 2.08715 2.11346 2.08257 2.14001 2.05578 2.08740 1.91918 1.87546 1.92197 1.91565 1.91563 1.91558 2.95222 -1.24957 0.83527 3.10182 -0.04053 0.98985 2.71991 -1.22583 -0.74806 -2.84715 1.43068 0.94734 -1.36083 -2.98737 -1.13358 0.99904 3.06992 -0.00402 3.13805 2.01348 -0.03594 -2.06507 -0.74772 -2.79714 1.45691 -3.07011 0.03579 -0.40941 2.69649 0.19381 -2.85618 -2.37712 0.85608 1.04508 -2.91385 -1.25135 -2.35274 -0.02849 1.63401 -0.03685 -3.12432 -2.93753 0.25819 0.00146 -3.14006 3.13899 -0.00197 -0.00267 3.13955 2.11848 0.03417 -2.05164 -1.02304 -3.10734 1.09004 -0.00076 -3.13927 0.00165 -0.00044 2.42471 -1.88479 0.11222 0.09369 2.06738 -2.21880 -1.94211 0.03157 2.02858 -1.22413 1.95528 1.11063 -1.99314 3.07058 -0.03319 0.07277 -3.05367 3.11144 -0.01499 0.53011 -2.62968 -2.50676 0.61663 0.21020 2.26558 -1.96344 -2.94562 -0.89024 1.16393 1.65813 -0.39645 -2.57309 -1.46921 2.75940 0.58275 0.08963 2.37782 -1.95865 -3.10586 -0.81768 1.12904 1.14622 -2.00527 -1.11847 2.01322 -3.12960 0.00209 1.02426 -2.14469 -2.99588 0.11836 -0.93480 2.17944 3.13640 0.00084 0.00440 -3.13116 -3.13269 0.00875 -0.00061 3.14083 -0.00430 3.14028 3.13126 -0.00733 -0.00325 3.14059 3.13850 -0.00085 -3.14078 0.00031 -0.00217 3.13893 -3.13869 0.00338 0.00070 -3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.557738e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 30 30 31 31 33 33 34 34 36 36 36 24 32 18 22 17 26 19 25 23 25 29 29 35 54 18 19 20 17 23 38 15 32 36 16 32 16 18 19 37 21 25 22 24 39 40 27 41 42 44 45 46 28 29 43 30 31 33 47 34 48 35 49 35 50 51 52 53 1.8756 1.7512 1.4009 1.4359 1.4009 1.4298 1.2106 1.2525 1.2293 1.258 1.2675 1.246 1.3709 0.9674 1.4565 1.3852 1.4068 1.4328 1.3704 1.0326 1.3561 1.3528 1.4563 1.3605 1.3293 1.2917 1.5687 1.5747 1.0976 1.3558 1.5474 1.5215 1.4972 1.0949 1.1017 1.5448 1.0883 1.0915 1.0943 1.0976 1.0911 1.5076 1.5915 1.0981 1.4026 1.3996 1.3928 1.0845 1.3964 1.0876 1.4011 1.0877 1.3967 1.0856 1.092 1.0885 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 18 17 35 18 18 19 17 17 23 15 15 32 16 13 14 3 3 3 12 12 18 2 2 2 11 11 17 4 4 11 11 11 21 20 20 22 2 2 2 21 21 39 6 6 12 1 1 1 21 21 41 5 5 7 3 3 3 44 44 45 23 23 23 28 28 29 27 27 30 8 8 9 28 28 33 28 28 34 1 1 13 30 30 35 31 31 35 10 10 33 13 13 13 51 51 52 1 2 3 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 32 22 26 54 19 20 20 23 38 38 32 36 36 32 16 15 12 18 19 18 19 19 11 17 37 17 37 37 11 17 17 21 25 25 22 24 24 21 39 40 39 40 40 12 27 27 21 41 42 41 42 42 7 20 20 44 45 46 45 46 46 28 29 43 29 43 43 30 31 31 9 27 27 33 47 47 34 48 48 13 14 14 35 49 49 35 50 50 33 34 34 51 52 53 52 53 53 100.2811 111.046 115.0231 109.1154 96.1284 121.6334 136.8907 123.579 120.7941 114.1511 107.9672 121.8571 130.1757 105.5877 106.5701 111.4371 115.1082 114.3124 110.2678 112.3413 116.6796 84.5491 111.3477 116.0148 111.5897 88.4578 112.7455 114.7278 132.8945 136.2686 90.7982 115.0832 117.1049 127.5672 122.0743 122.2449 115.6755 114.6569 105.052 109.7718 109.5143 110.3272 107.1423 123.3827 123.0221 113.5186 108.9727 107.5745 106.3415 110.0237 112.3257 111.399 128.8324 114.2425 116.9152 111.6256 111.6806 106.0736 108.9081 109.4613 109.0184 112.088 112.28 104.6138 114.9056 108.4918 103.4782 121.6236 120.8227 117.5514 127.6228 114.279 118.0764 121.4931 119.3063 119.1997 121.8459 119.3635 118.7906 123.395 128.1672 108.4377 119.9253 120.2338 119.8407 119.5847 121.0925 119.3227 122.6137 117.7873 119.599 109.9608 107.4559 110.121 109.7588 109.7578 109.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 24 24 22 22 22 18 18 18 26 26 26 17 17 17 54 54 19 19 19 20 20 20 18 18 20 20 18 18 19 19 23 23 23 38 38 38 17 17 38 38 32 36 15 15 36 36 15 15 15 32 32 32 32 16 16 13 3 3 3 12 12 12 19 19 19 3 3 12 12 18 18 11 11 25 25 11 11 21 21 20 20 20 24 24 24 20 20 20 22 22 22 6 6 6 12 12 12 23 23 29 29 43 43 23 23 28 28 43 43 27 27 31 31 27 27 30 30 28 28 47 47 28 28 48 48 30 30 49 49 31 31 50 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 24 24 24 32 32 18 18 18 22 22 22 17 17 17 26 26 26 35 35 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 23 23 23 23 15 15 32 32 32 32 36 36 36 36 36 36 16 32 32 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 21 41 42 13 14 11 17 37 21 39 40 12 18 19 44 45 46 33 34 2 17 37 2 17 37 4 17 4 17 21 25 21 25 3 18 19 3 18 19 6 27 6 27 16 16 1 14 1 14 51 52 53 51 52 53 15 1 13 14 2 11 37 2 11 37 2 11 37 4 11 4 11 4 11 22 24 22 24 5 7 5 7 2 39 40 2 39 40 1 41 42 1 41 42 28 29 43 28 29 43 30 31 30 31 30 31 8 9 8 9 8 9 33 47 33 47 34 48 34 48 35 49 35 49 35 50 35 50 10 34 10 34 10 33 10 169.1502 -71.595 47.8577 177.7215 -2.3222 56.7141 155.8396 -70.2351 -42.8609 -163.1298 81.972 54.2787 -77.9699 -171.1636 -64.9491 57.2412 175.8937 -0.2303 179.7976 115.3641 -2.0592 -118.3201 -42.8412 -160.2645 83.4746 -175.9044 2.0508 -23.4576 154.4976 11.1045 -163.6469 -136.1991 49.0496 59.8789 -166.9515 -71.6974 -134.802 -1.6325 93.6217 -2.1114 -179.0101 -168.3081 14.7932 0.0839 -179.9124 179.8512 -0.1127 -0.1529 179.8832 121.3796 1.9576 -117.5501 -58.6158 -178.0378 62.4544 -0.0434 -179.867 0.0946 -0.0254 138.9257 -107.9907 6.4296 5.3684 118.4521 -127.1277 -111.2745 1.8091 116.2294 -70.1377 112.0295 63.6346 -114.1983 175.931 -1.9019 4.1692 -174.9622 178.2725 -0.8589 30.3732 -150.6693 -143.6269 35.3306 12.0434 129.8084 -112.4966 -168.7717 -51.0067 66.6883 95.0036 -22.7147 -147.4274 -84.1797 158.1019 33.3892 5.1355 136.2389 -112.2223 -177.953 -46.8496 64.6892 65.6737 -114.8937 -64.0836 115.3491 -179.313 0.1197 58.6862 -122.8811 -171.6508 6.7819 -53.5597 124.873 179.7025 0.048 0.252 -179.4025 -179.4898 0.5013 -0.0347 179.9564 -0.2466 179.9249 179.4082 -0.4203 -0.1863 179.9423 179.8226 -0.0489 -179.9537 0.018 -0.1245 179.8472 -179.8336 0.1934 0.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 54 54 54 1.00e+00 60 F 0.2592396 0.0370854 0.0360984 1 -2176.92742633 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 6.74D-14 1.00D-09 XBig12= 3.90D+02 6.50D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 6.74D-14 1.00D-09 XBig12= 8.67D+01 1.52D+00. 162 vectors produced by pass 2 Test12= 6.74D-14 1.00D-09 XBig12= 8.31D-01 1.11D-01. 162 vectors produced by pass 3 Test12= 6.74D-14 1.00D-09 XBig12= 5.74D-03 9.74D-03. 162 vectors produced by pass 4 Test12= 6.74D-14 1.00D-09 XBig12= 1.70D-05 5.46D-04. 147 vectors produced by pass 5 Test12= 6.74D-14 1.00D-09 XBig12= 2.33D-08 1.16D-05. 55 vectors produced by pass 6 Test12= 6.74D-14 1.00D-09 XBig12= 2.53D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 6.74D-14 1.00D-09 XBig12= 2.40D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1015 with 165 vectors. Isotropic polarizability for W= 0.000000 383.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT30631.900S 2026-05-19T11:39:42.000 -19.10787 -19.06917 -19.06762 -19.06658 -19.06610 -14.44125 -14.40702 -14.39607 -14.37287 -14.36120 -14.34109 -10.29559 -10.29233 -10.28867 -10.28097 -10.27741 -10.25834 -10.25610 -10.24738 -10.24227 -10.24073 -10.22791 -10.22568 -10.22265 -10.20312 -10.18218 -10.18173 -10.18124 -10.18064 -10.17976 -10.17833 -7.96785 -5.93330 -5.92874 -5.92276 -1.13798 -1.07839 -1.05207 -1.05132 -1.03841 -1.02059 -1.00124 -1.00091 -0.95990 -0.95427 -0.91832 -0.91364 -0.90144 -0.90031 -0.84372 -0.83546 -0.79050 -0.76545 -0.75374 -0.73871 -0.73736 -0.70985 -0.69931 -0.69119 -0.66810 -0.64591 -0.63504 -0.61243 -0.60677 -0.59374 -0.57617 -0.56514 -0.55665 -0.53452 -0.52587 -0.52304 -0.51429 -0.51137 -0.50476 -0.49579 -0.48992 -0.47817 -0.47344 -0.46816 -0.45890 -0.45125 -0.44619 -0.44093 -0.43966 -0.43449 -0.43171 -0.42414 -0.42225 -0.41949 -0.41740 -0.41215 -0.41129 -0.40997 -0.39924 -0.39799 -0.39616 -0.38774 -0.38578 -0.37816 -0.37792 -0.37363 -0.36833 -0.36606 -0.35697 -0.35166 -0.34419 -0.33931 -0.33494 -0.33015 -0.32679 -0.32213 -0.31087 -0.30655 -0.30405 -0.29363 -0.28877 -0.27897 -0.27688 -0.24935 -0.24453 -0.24338 -0.23665 -0.22842 -0.22788 -0.22535 -0.22439 -0.21573 -0.20892 -0.20826 -0.20037 -0.03099 -0.01471 0.00595 0.01109 0.01796 0.02016 0.02168 0.03821 0.07066 0.08099 0.08909 0.09308 0.10360 0.11015 0.11202 0.11791 0.12276 0.12876 0.13455 0.13936 0.14398 0.15098 0.15364 0.15788 0.16270 0.16353 0.16711 0.17049 0.17243 0.18029 0.18686 0.19241 0.19928 0.20403 0.20550 0.21335 0.22523 0.23036 0.23226 0.23795 0.25125 0.25290 0.25487 0.26516 0.26995 0.27228 0.28905 0.30358 0.30567 0.31948 0.32875 0.33542 0.34367 0.34860 0.35009 0.35443 0.36349 0.37638 0.37825 0.39214 0.39350 0.40073 0.40596 0.41335 0.42682 0.43886 0.44355 0.45205 0.48053 0.48817 0.49633 0.50585 0.51145 0.51382 0.52124 0.52383 0.53018 0.53180 0.53886 0.54167 0.54580 0.54875 0.55517 0.56143 0.56490 0.56841 0.57145 0.57986 0.58113 0.58781 0.59264 0.59971 0.60770 0.61078 0.61458 0.62018 0.62169 0.62248 0.62508 0.63153 0.63363 0.64105 0.64430 0.64648 0.65260 0.65689 0.66963 0.67113 0.67460 0.67577 0.68084 0.68899 0.69574 0.70240 0.70780 0.70801 0.71447 0.72722 0.73086 0.73928 0.74609 0.75295 0.76119 0.76243 0.76962 0.77131 0.77689 0.78735 0.79554 0.79947 0.80099 0.81103 0.81691 0.81770 0.82428 0.82631 0.83009 0.83306 0.84314 0.84405 0.84659 0.85008 0.85123 0.85575 0.86267 0.87140 0.87665 0.88219 0.88631 0.89040 0.89184 0.89561 0.90228 0.90792 0.90979 0.91124 0.91594 0.91858 0.92867 0.93056 0.93643 0.94414 0.95105 0.95425 0.95851 0.95973 0.96685 0.97745 0.98506 0.99174 1.00193 1.00326 1.00766 1.01777 1.02319 1.02715 1.04100 1.04297 1.04625 1.05599 1.06035 1.06365 1.07040 1.07912 1.09668 1.10600 1.10948 1.12077 1.12201 1.13030 1.13355 1.14005 1.15248 1.15552 1.16456 1.17370 1.18469 1.19549 1.19985 1.20552 1.21171 1.22843 1.23715 1.24164 1.24218 1.24614 1.25437 1.26494 1.26999 1.28244 1.28997 1.29636 1.31473 1.33085 1.33854 1.34068 1.34493 1.35208 1.36139 1.37708 1.38377 1.39970 1.40645 1.41008 1.41410 1.42305 1.43028 1.45408 1.45915 1.46477 1.47333 1.48618 1.48959 1.49019 1.50605 1.52917 1.53426 1.54000 1.55255 1.55846 1.56811 1.57020 1.58624 1.59373 1.59861 1.61779 1.61923 1.62987 1.64353 1.65655 1.66656 1.68096 1.68456 1.69664 1.71291 1.72292 1.73130 1.74246 1.74463 1.74831 1.75694 1.75901 1.76661 1.76972 1.77707 1.78746 1.78979 1.80983 1.81304 1.81979 1.82808 1.83861 1.84258 1.84613 1.85070 1.85426 1.86316 1.87021 1.87482 1.87815 1.88498 1.88923 1.89083 1.90078 1.90272 1.90672 1.91239 1.91959 1.92275 1.92871 1.93200 1.93549 1.93831 1.94073 1.94823 1.95810 1.95987 1.96293 1.96995 1.97749 1.98244 1.99071 1.99761 2.00311 2.01103 2.01354 2.01436 2.01771 2.02824 2.03481 2.04618 2.04851 2.05132 2.05491 2.06064 2.07102 2.07791 2.08051 2.08816 2.09481 2.10290 2.11111 2.11813 2.12818 2.13945 2.14285 2.15367 2.15551 2.16096 2.16611 2.17674 2.18355 2.18935 2.19815 2.20440 2.20519 2.22088 2.23425 2.24844 2.27990 2.28303 2.29334 2.29529 2.30139 2.30689 2.31856 2.32325 2.33627 2.34205 2.34436 2.35651 2.36104 2.37973 2.38885 2.39643 2.40581 2.41440 2.41665 2.42032 2.42419 2.42649 2.43271 2.46117 2.46337 2.47093 2.48084 2.48389 2.49368 2.50130 2.50808 2.51801 2.53124 2.54090 2.54330 2.56196 2.56743 2.57300 2.58061 2.59497 2.59763 2.61310 2.61362 2.61574 2.62329 2.62421 2.62997 2.63245 2.63806 2.64807 2.65730 2.66598 2.67467 2.67923 2.69285 2.70654 2.71467 2.72330 2.72759 2.73896 2.74180 2.74558 2.75110 2.75436 2.77205 2.78271 2.79384 2.80520 2.80944 2.81773 2.83272 2.83867 2.84293 2.85216 2.85525 2.86045 2.86970 2.87636 2.88303 2.89913 2.92423 2.92505 2.93465 2.93571 2.95534 2.96501 2.96945 2.98322 3.00292 3.00996 3.02671 3.03855 3.04756 3.07576 3.09487 3.10759 3.11487 3.12531 3.12773 3.16528 3.18170 3.20685 3.20796 3.21356 3.22590 3.25860 3.26448 3.28923 3.31158 3.32602 3.36814 3.37557 3.38532 3.39733 3.41410 3.41800 3.43154 3.44283 3.44831 3.47013 3.47548 3.51619 3.52257 3.54882 3.68848 3.84929 3.91221 3.92621 3.98872 4.00877 4.05662 4.05822 4.10551 4.11524 4.13291 4.16047 4.17161 4.20251 4.21061 4.22472 4.27438 4.28402 4.29750 4.31046 4.34803 4.41755 4.43940 4.44042 4.47691 4.47937 4.49763 4.52456 4.53791 4.57629 4.61773 4.70210 4.77918 4.81042 4.87198 5.02773 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 S O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.157425 -0.520410 -0.519304 -0.514736 -0.629970 -0.568133 -0.633381 -0.641490 -0.618683 -0.586262 -0.514898 -0.584307 -0.296942 -0.376224 -0.085807 -0.133257 0.304168 0.350417 0.588218 0.232856 -0.049487 0.033961 0.584664 -0.387034 0.490947 -0.090031 -0.347790 0.173594 0.537696 -0.104244 -0.165114 0.325323 -0.162799 -0.126976 0.313079 -0.191810 0.120862 0.310147 0.138754 0.127548 0.189715 0.161853 0.133063 0.120643 0.112104 0.128396 0.085165 0.089130 0.097359 0.091696 0.170941 0.169106 0.170748 0.339512 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C 0.157425 -0.520410 -0.519304 -0.514736 -0.629970 -0.568133 -0.633381 -0.641490 -0.618683 -0.246750 -0.514898 -0.274160 -0.296942 -0.376224 -0.085807 -0.133257 0.304168 0.471279 0.588218 0.232856 -0.049487 0.300263 0.584664 -0.035466 0.490947 0.271113 -0.214728 0.173594 0.537696 -0.019079 -0.075985 0.325323 -0.065439 -0.035279 0.313079 0.318985 -2.00000 510.114 -32.462 332.177 -45.048 -10.040 309.466 549.516 -51.892 413.123 -52.284 -10.001 391.344 -11.5383 -3.7649 -0.0002 0.0016 0.0020 5.4773 10.2288 11.2044 18.7292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9142 11.0859 17.9640 20.3262 25.2374 34.7152 45.4218 49.0144 50.4105 56.1954 60.3124 69.4850 79.7704 90.8125 95.3573 106.4974 112.8751 129.2541 138.7807 145.2951 150.1434 166.2432 171.7403 184.3329 205.1353 211.3824 216.2763 252.1717 257.1596 260.9499 287.2526 293.3680 311.0084 323.1041 347.3492 351.1868 362.2465 367.4589 384.5244 388.1319 420.3657 423.3561 425.6023 432.4929 466.9812 500.9335 525.5040 536.0556 546.4994 562.8308 588.0772 598.0917 634.9411 655.0699 661.0478 679.7798 691.8217 698.0331 716.9867 719.7126 726.2012 735.6317 754.5109 764.5329 792.7485 796.4970 802.6957 815.1913 823.6464 831.8732 840.2497 860.4109 887.3704 893.0375 913.8264 941.0039 953.2185 972.6629 994.0198 995.8217 1008.8243 1013.6313 1031.4790 1043.3468 1048.5822 1059.5687 1072.2079 1107.6830 1117.2196 1124.6774 1149.6866 1151.6383 1152.3292 1176.0037 1182.9424 1185.8711 1192.2488 1196.7253 1197.6781 1199.2011 1212.3118 1223.9987 1236.6144 1257.7349 1265.5323 1266.8402 1283.9390 1291.3729 1304.5557 1325.3554 1336.4397 1360.1882 1360.9446 1368.5368 1373.0482 1376.0744 1406.1103 1419.5489 1433.8591 1436.4208 1468.7876 1476.4266 1480.1474 1485.2255 1488.2512 1492.2180 1496.9136 1509.1469 1510.3028 1530.0558 1556.4198 1643.5184 1666.8427 1668.0552 1713.3423 1721.3731 1753.1763 1840.3890 2991.5764 3026.4349 3039.6080 3045.9809 3077.0493 3085.0005 3095.2976 3099.2157 3150.2831 3153.7833 3170.3167 3172.2042 3179.8776 3192.9602 3201.3663 3210.1441 3251.7460 3808.9480 8.6375 9.5501 6.2771 6.7313 6.5241 6.6167 5.3542 6.5292 9.2599 9.2253 8.5468 7.0721 3.1002 2.8095 1.5346 5.9289 5.2894 5.3869 2.9859 2.6783 5.2570 6.8683 4.3559 4.5044 6.0432 4.7440 3.7006 9.0347 5.8128 8.1989 7.7297 4.7692 5.2499 8.8106 1.1021 6.9373 5.4555 7.1349 7.4823 6.8669 4.2734 4.4501 3.9319 5.0918 5.0091 11.3559 6.1154 3.8386 4.6321 6.2831 6.9996 6.8980 8.0898 6.2119 6.7137 5.8425 11.0435 5.3521 8.4316 5.9255 13.1544 6.1771 5.5013 3.7616 2.0491 2.9755 5.2853 1.6747 3.6675 2.0906 4.7908 3.7166 5.1269 2.1640 2.5021 1.6629 1.4136 4.0665 3.3642 3.6448 3.5371 4.3270 2.5895 2.8238 3.9685 7.3069 6.1359 11.8132 4.1357 1.3780 3.6262 1.9656 1.7205 1.3216 1.5191 3.9354 2.2740 1.3540 1.1806 2.1023 1.8135 1.7671 2.1166 1.4538 1.9443 3.2727 1.3898 4.4267 2.5817 2.9673 11.8164 2.0611 2.4488 2.0334 3.9872 2.4279 2.4515 2.0619 3.9892 2.5617 1.1191 2.6973 1.1470 1.1253 1.6747 1.0518 1.1046 1.1910 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