Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 92 92 449 (6D, 7F) 6-31G(d,p) 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] C1[X(C12H20N4O6S)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)Int=UltraFine Freq Test 328.2165999999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7437,.8888,.2982;3.6874,-.1385,-.4286;1.5139,.7975,-2.1502;-1.9435,-2.5208,.3998;6.1201,.6827,-.5512;4.985,.4107,1.6469;4.2847,2.2457,.0656;.1352,.0543,-.3128;2.373,.1041,-.0575;-2.6399,-.4783,-.4736;-5.011,2.1958,.4626;1.8029,-.6475,1.0508;-.3873,-1.2012,-.8368;.4519,.0422,1.1146;1.5346,-2.1304,.6843;.6386,-2.3329,-.5749;1.3785,.4487,-.9871;-1.7243,-1.4867,-.2256;-4.0085,-.5221,-.0118;-4.9406,.1965,-.9902;-4.1416,.0735,1.3926;-4.8046,1.7175,-.9042;-4.0482,1.6005,1.3888;-2.3004,.3103,-1.0056;-4.8174,3.187,.4494;-5.9215,1.8628,.746;2.4531,-.6217,1.9252;-.5493,-1.0773,-1.9075;.585,1.0717,1.4471;-.2632,-.606,1.6211;2.5074,-2.5492,.4266;.9685,-2.5411,1.5203;.0438,-3.2238,-.3735;1.3181,-2.3124,-1.4269;-4.2461,-1.5855,.0162;-4.6066,-.0825,-1.9895;-5.9562,-.0365,-.6701;-5.1495,-.1676,1.7303;-3.2786,-.2814,1.9559;-5.6176,2.1467,-1.4898;-3.7704,1.9621,-1.1463;-3.0657,1.8612,.9952;-4.3468,1.943,2.3796; g16 Output=mol.log NProcShared=8 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 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=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(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=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 4 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 19 19 19 20 20 20 21 21 21 22 22 23 23 2 5 6 7 9 17 18 13 14 17 12 17 18 19 24 22 23 25 26 14 15 27 16 18 28 29 30 16 31 32 33 34 20 21 35 22 36 37 23 38 39 40 41 42 43 1.643 1.6305 1.4511 1.4512 1.3872 1.2218 1.2282 1.4573 1.4622 1.4683 1.4554 1.4043 1.3844 1.4451 1.01 1.4627 1.4626 1.01 1.01 1.5182 1.5509 1.09 1.5498 1.4975 1.09 1.09 1.09 1.5587 1.09 1.09 1.09 1.09 1.5305 1.5313 1.09 1.5295 1.09 1.09 1.5299 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 5 5 6 1 13 13 14 2 2 12 18 18 19 22 22 22 23 23 25 9 9 9 14 14 15 8 8 8 16 16 18 8 8 8 12 12 29 12 12 12 16 16 31 13 13 13 15 15 33 3 3 8 4 4 10 10 10 10 20 20 21 19 19 19 22 22 36 19 19 19 23 23 38 11 11 11 20 20 40 11 11 11 21 21 42 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 7 6 7 7 9 14 17 17 12 17 17 19 24 24 23 25 26 25 26 26 14 15 27 15 27 27 16 18 28 18 28 28 12 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 8 9 9 10 13 13 20 21 35 21 35 35 22 36 37 36 37 37 23 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 103.4882 108.1825 108.0826 107.5875 107.5596 120.6385 112.4266 114.9316 111.7071 105.4935 118.984 122.4712 110.6966 123.1631 116.1511 120.6857 111.4539 106.3553 106.3552 106.3523 106.3525 120.0 98.3934 112.4317 111.409 106.8791 119.1027 108.3845 109.3294 109.7298 107.9717 112.508 110.3301 106.8515 98.9445 108.4495 108.4496 109.4625 109.4623 120.0002 114.4931 105.5975 105.598 105.7919 105.7913 120.0 114.9727 105.4772 105.4774 105.7023 105.7022 120.0 127.4218 128.4444 103.2822 125.9046 121.848 112.2392 110.9936 111.3228 104.1361 110.5326 109.9841 109.6907 112.1365 106.2188 106.2191 106.1944 106.1944 119.9999 112.3737 106.1726 106.1727 106.1383 106.138 119.9999 111.4184 105.5472 105.5473 107.161 107.1611 120.0 111.57 105.5059 105.506 107.1367 107.1369 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 1 1 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 2 2 2 17 17 17 2 2 12 12 19 19 24 24 18 18 18 24 24 24 23 23 23 25 25 25 26 26 26 22 22 22 25 25 25 26 26 26 9 9 9 15 15 15 27 27 27 9 9 9 14 14 14 27 27 27 8 8 8 18 18 18 28 28 28 8 8 16 16 28 28 12 12 12 31 31 31 32 32 32 10 10 10 21 21 21 35 35 35 10 10 10 20 20 20 35 35 35 19 19 19 36 36 36 37 37 37 19 19 19 38 38 38 39 39 39 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 2 2 2 9 9 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 9 9 9 12 17 16 18 28 16 18 28 12 29 30 12 29 30 3 9 3 9 14 15 27 14 15 27 3 8 3 8 4 13 4 13 20 21 35 20 21 35 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 8 29 30 8 29 30 8 29 30 16 31 32 16 31 32 16 31 32 15 33 34 15 33 34 15 33 34 4 10 4 10 4 10 13 33 34 13 33 34 13 33 34 22 36 37 22 36 37 22 36 37 23 38 39 23 38 39 23 38 39 11 40 41 11 40 41 11 40 41 11 42 43 11 42 43 11 42 43 -166.0562 79.9998 -52.1843 -93.7589 119.9981 -57.9624 65.871 -178.0186 62.1779 -173.9887 -57.8783 80.1674 -165.7487 -33.9164 -43.3445 70.7394 -157.4283 67.5842 -102.4895 -166.8829 23.0435 175.8796 -71.8837 50.0108 -34.1959 78.0408 -160.0647 -13.1049 156.8283 -161.7988 8.1344 -0.0092 178.9555 179.9906 -1.0447 -148.0687 88.3533 -29.7657 31.9316 -91.6465 150.2345 59.1595 175.1433 -56.8246 174.6643 -69.3519 58.6803 -56.3456 59.6382 -172.3296 -58.6805 57.3268 -174.688 -174.1872 -58.1799 69.8053 56.8263 172.8335 -59.1813 45.4547 -67.8361 158.7456 -71.151 175.5581 42.1399 165.7478 52.457 -80.9613 -55.1114 60.8438 -171.0662 51.7637 167.7189 -64.1911 -178.7083 -62.753 65.3369 28.9877 145.0114 -87.036 -93.1936 22.8301 150.7827 147.5859 -96.3904 31.5622 -122.3717 58.6155 -0.4171 -179.4299 120.8122 -58.2006 -29.3857 -145.2805 86.5092 -145.2284 98.8768 -29.3335 86.4573 -29.4375 -157.6478 -74.481 41.1073 169.9305 49.5484 165.1366 -66.0401 170.8171 -73.5947 55.2286 74.7018 -169.6815 -40.9144 -49.1381 66.4785 -164.7544 -170.5805 -54.9639 73.8032 -54.9287 -169.9191 60.0619 -170.5318 74.4778 -55.5412 60.6747 -54.3156 175.6653 54.0228 -60.9836 169.0294 -61.6146 -176.6209 53.3921 169.66 54.6536 -75.3334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 449 A 449 A 808 449 2324.0671941149 43 1.00e+00 60 F Berny optimization. local minimum Step number 34 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00285 0.00431 0.00621 0.00709 0.00818 0.01002 0.01116 0.01215 0.01442 0.01600 0.01827 0.02136 0.02199 0.02292 0.02531 0.02886 0.03438 0.03581 0.04012 0.04053 0.04101 0.04354 0.04495 0.04532 0.04718 0.04760 0.04848 0.04916 0.05014 0.05051 0.05139 0.05561 0.05572 0.05753 0.05846 0.06009 0.06359 0.06814 0.06972 0.07069 0.07760 0.07953 0.08101 0.08135 0.08160 0.08243 0.08298 0.08410 0.08530 0.08656 0.08805 0.08930 0.09263 0.09591 0.11215 0.12215 0.12261 0.14152 0.14189 0.15517 0.15832 0.16108 0.17529 0.18098 0.18551 0.19091 0.19638 0.20686 0.21530 0.22143 0.23362 0.24935 0.25021 0.25452 0.25807 0.26296 0.26865 0.27281 0.27699 0.28137 0.28312 0.28601 0.29173 0.30084 0.30946 0.31514 0.31810 0.34407 0.34574 0.34697 0.34756 0.34790 0.34797 0.34812 0.34813 0.34817 0.34821 0.34826 0.34843 0.34857 0.34861 0.34902 0.34924 0.34995 0.35110 0.35567 0.36001 0.36323 0.37210 0.39716 0.42042 0.42949 0.45983 0.46206 0.47087 0.47851 0.50549 0.62130 0.91697 0.93384 0.94615 0.95246 -9.75729757e-12 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 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 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 3.30525 2.78476 2.79188 2.78815 2.62701 2.29558 2.32685 2.83362 2.82130 2.73996 2.79796 2.61477 2.56388 2.76592 1.91421 2.85798 2.86244 1.93451 1.93721 2.88478 2.90673 2.05932 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0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.30525 2.78476 2.79188 2.78815 2.62701 2.29558 2.32685 2.83362 2.82130 2.73996 2.79796 2.61477 2.56388 2.76592 1.91421 2.85798 2.86244 1.93451 1.93721 2.88478 2.90673 2.05932 2.93308 2.90742 2.07227 2.06472 2.05946 2.92932 2.06761 2.07095 2.06355 2.06842 2.90477 2.91724 2.06741 2.88745 2.06719 2.06921 2.87839 2.07119 2.06365 2.06028 2.06330 2.06267 2.06012 1.71170 1.81707 1.83046 2.02214 2.02294 2.00511 1.94171 1.91125 1.84182 1.81324 2.08175 2.04105 1.92358 2.12242 2.03072 2.11599 1.96998 1.91043 1.90933 1.91412 1.90857 1.84737 1.68102 1.97522 1.91421 1.90037 2.00077 1.97388 1.96839 1.93163 1.84629 1.99406 1.88527 1.82561 1.77617 1.90108 1.93758 1.95828 1.98141 1.90531 1.95526 1.92940 1.87042 1.90681 1.93483 1.86490 2.00737 1.89528 1.87127 1.92878 1.89227 1.86273 2.18860 2.22947 1.86387 2.14980 2.12645 2.00490 1.93165 1.95390 1.87271 1.92503 1.89925 1.87904 1.97822 1.93187 1.89215 1.88848 1.90772 1.86181 1.96666 1.90290 1.91187 1.91542 1.89658 1.86782 1.92366 1.87028 1.85033 1.95094 1.97174 1.89146 1.91816 1.85224 1.86844 1.95841 1.95993 1.90143 3.08839 1.00561 -1.10703 -1.77017 2.12494 -0.98030 1.27801 -3.03739 0.96174 -3.06313 -1.09535 1.30130 -2.91107 -0.81263 -0.65949 1.41132 -2.77342 1.34038 -1.75096 -2.93225 0.25959 -3.08268 -1.09867 1.12338 -0.64862 1.33539 -2.72575 -0.37343 2.71636 -2.82575 0.26405 -0.11517 2.95897 -3.07944 -0.00530 -2.76218 1.36567 -0.69227 0.19348 -1.96186 2.26339 0.98194 3.10846 -1.15741 3.11905 -1.03762 0.97970 -1.14726 0.97926 2.99657 -1.00260 1.11871 -3.13566 -3.13764 -1.01633 1.01249 1.12703 -3.03485 -1.00603 0.76558 -1.26395 2.84871 -1.27900 2.97465 0.80412 2.77361 0.74408 -1.42645 -0.90519 1.22598 -3.03103 0.94197 3.07314 -1.18387 -3.09554 -0.96437 1.06180 0.60056 2.77166 -1.50495 -1.62525 0.54585 2.55242 2.63461 -1.47748 0.52909 -2.68465 0.52340 -0.44013 2.76792 1.61760 -1.45754 -0.58729 -2.74067 1.50668 -2.73131 1.39849 -0.63735 1.50122 -0.65217 -2.68800 -1.27069 0.85476 2.89115 0.90121 3.02666 -1.22014 2.95878 -1.19897 0.83743 1.24021 -2.91186 -0.87325 -0.91885 1.21227 -3.03232 -2.98882 -0.85770 1.18090 -0.93190 -3.00989 1.13438 -3.08143 1.12377 -1.01515 1.18069 -0.89730 -3.03621 0.96674 -1.08980 3.04453 -1.15730 3.06935 0.92049 3.08890 1.03236 -1.11649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000033 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.024499e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 4 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 19 19 19 20 20 20 21 21 21 22 22 23 23 2 5 6 7 9 17 18 13 14 17 12 17 18 19 24 22 23 25 26 14 15 27 16 18 28 29 30 16 31 32 33 34 20 21 35 22 36 37 23 38 39 40 41 42 43 1.7491 1.4736 1.4774 1.4754 1.3902 1.2148 1.2313 1.4995 1.493 1.4499 1.4806 1.3837 1.3567 1.4637 1.013 1.5124 1.5147 1.0237 1.0251 1.5266 1.5382 1.0897 1.5521 1.5385 1.0966 1.0926 1.0898 1.5501 1.0941 1.0959 1.092 1.0946 1.5371 1.5437 1.094 1.528 1.0939 1.095 1.5232 1.096 1.092 1.0903 1.0919 1.0915 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 13 13 14 2 2 12 18 18 19 22 22 22 23 23 25 9 9 9 14 14 15 8 8 8 16 16 18 8 8 8 12 12 29 12 12 12 16 16 31 13 13 13 15 15 33 3 3 8 4 4 10 10 10 10 20 20 21 19 19 19 22 22 36 19 19 19 23 23 38 11 11 11 20 20 40 11 11 11 21 21 42 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 7 6 7 7 9 14 17 17 12 17 17 19 24 24 23 25 26 25 26 26 14 15 27 15 27 27 16 18 28 18 28 28 12 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 8 9 9 10 13 13 20 21 35 21 35 35 22 36 37 36 37 37 23 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 98.073 104.1107 104.8774 115.8601 115.906 114.8845 111.252 109.5064 105.5285 103.8911 119.2756 116.9439 110.2134 121.6056 116.3517 121.2375 112.8718 109.4593 109.3967 109.6712 109.3531 105.8466 96.3154 113.1715 109.6761 108.883 114.6357 113.095 112.7806 110.674 105.7848 114.2511 108.018 104.5995 101.7671 108.9238 111.0149 112.2011 113.5266 109.1661 112.0283 110.5467 107.1671 109.2519 110.8577 106.8508 115.0136 108.5917 107.2157 110.5109 108.4191 106.7263 125.3973 127.7392 106.7921 123.1743 121.8367 114.8724 110.6756 111.9506 107.2982 110.2959 108.8188 107.661 113.3438 110.6883 108.4123 108.202 109.3045 106.6737 112.6815 109.0281 109.5419 109.7455 108.6662 107.0182 110.2176 107.1591 106.0159 111.7808 112.9721 108.3726 109.9023 106.1255 107.0539 112.2087 112.2958 108.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 1 1 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 2 2 2 17 17 17 2 2 12 12 19 19 24 24 18 18 18 24 24 24 23 23 23 25 25 25 26 26 26 22 22 22 25 25 25 26 26 26 9 9 9 15 15 15 27 27 27 9 9 9 14 14 14 27 27 27 8 8 8 18 18 18 28 28 28 8 8 16 16 28 28 12 12 12 31 31 31 32 32 32 10 10 10 21 21 21 35 35 35 10 10 10 20 20 20 35 35 35 19 19 19 36 36 36 37 37 37 19 19 19 38 38 38 39 39 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 2 2 2 9 9 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 9 9 9 12 17 16 18 28 16 18 28 12 29 30 12 29 30 3 9 3 9 14 15 27 14 15 27 3 8 3 8 4 13 4 13 20 21 35 20 21 35 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 8 29 30 8 29 30 8 29 30 16 31 32 16 31 32 16 31 32 15 33 34 15 33 34 15 33 34 4 10 4 10 4 10 13 33 34 13 33 34 13 33 34 22 36 37 22 36 37 22 36 37 23 38 39 23 38 39 23 38 39 11 40 41 11 40 41 11 40 41 11 42 43 11 42 43 11 42 176.9512 57.617 -63.4282 -101.4226 121.7497 -56.1672 73.2249 -174.0296 55.1036 -175.5044 -62.7588 74.559 -166.7921 -46.5602 -37.7861 80.8628 -158.9053 76.7982 -100.3226 -168.0054 14.8737 -176.6251 -62.9498 64.3642 -37.1633 76.512 -156.174 -21.3957 155.6365 -161.9033 15.1289 -6.5988 169.5363 -176.4395 -0.3044 -158.2613 78.2469 -39.6645 11.086 -112.4058 129.6828 56.2612 178.1015 -66.3147 178.7084 -59.4512 56.1326 -65.733 56.1073 171.6911 -57.4447 64.0975 -179.6601 -179.7732 -58.231 58.0113 64.5741 -173.8837 -57.6414 43.8646 -72.4189 163.2189 -73.2815 170.4351 46.0729 158.9161 42.6327 -81.7295 -51.8634 70.2436 -173.6655 53.971 176.078 -67.8311 -177.3614 -55.2545 60.8364 34.4096 158.8044 -86.2274 -93.1201 31.2747 146.2429 150.9517 -84.6535 30.3147 -153.8194 29.9883 -25.2177 158.59 92.6812 -83.511 -33.6489 -157.0289 86.3263 -156.4923 80.1277 -36.5171 86.0137 -37.3662 -154.011 -72.8052 48.9738 165.6506 51.6356 173.4145 -69.9087 169.5253 -68.6957 47.9811 71.0588 -166.8371 -50.0339 -52.6464 69.4576 -173.7392 -171.2464 -49.1424 67.6608 -53.3941 -172.4541 64.9951 -176.5527 64.3873 -58.1635 67.6488 -51.4112 -173.962 55.3901 -62.4408 174.4389 -66.3085 175.8606 52.7404 176.9808 59.1499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2165999999998 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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 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.169650 -0.420733 -0.532421 -0.554323 -0.721320 -0.566807 -0.569504 -0.496557 -0.214730 -0.533455 -0.421981 0.055022 -0.034215 -0.076589 -0.192465 -0.211872 0.720879 0.605565 0.056921 -0.227580 -0.197139 -0.126310 -0.127480 0.292385 0.387987 0.369002 0.132780 0.158381 0.143842 0.141162 0.124211 0.123835 0.131533 0.118243 0.143544 0.163612 0.152203 0.143162 0.157154 0.191606 0.176102 0.178638 0.188060 -0.00000 -89.11414 -19.20335 -19.13656 -19.12879 -19.12306 -19.12283 -19.12275 -14.47532 -14.41348 -14.36909 -14.36055 -10.31982 -10.29854 -10.26567 -10.26206 -10.24803 -10.24067 -10.23405 -10.22521 -10.21722 -10.20985 -10.19257 -10.19201 -8.13315 -6.09940 -6.09699 -6.09693 -1.13437 -1.08374 -1.04582 -1.03845 -1.02676 -0.97509 -0.97260 -0.97014 -0.93627 -0.86018 -0.82022 -0.80291 -0.79546 -0.76085 -0.71333 -0.68291 -0.67284 -0.65135 -0.63303 -0.62309 -0.60291 -0.58385 -0.57801 -0.55452 -0.54569 -0.52884 -0.51851 -0.50633 -0.49816 -0.49522 -0.48623 -0.47025 -0.46237 -0.45903 -0.45375 -0.44754 -0.44581 -0.44389 -0.43154 -0.42826 -0.42701 -0.41505 -0.41361 -0.40261 -0.39814 -0.39237 -0.38484 -0.37923 -0.37308 -0.35837 -0.35507 -0.34681 -0.34031 -0.33360 -0.33119 -0.32989 -0.32963 -0.29301 -0.28539 -0.27420 -0.26918 -0.26651 -0.26174 -0.25242 -0.24095 -0.00188 0.01843 0.02780 0.05476 0.06635 0.07648 0.09198 0.09356 0.09850 0.10474 0.11048 0.11770 0.12136 0.12710 0.12999 0.13235 0.13704 0.14203 0.14455 0.14926 0.15321 0.15770 0.16164 0.16946 0.17923 0.18762 0.18968 0.19359 0.19514 0.20008 0.20138 0.20821 0.21276 0.22077 0.22553 0.23269 0.23812 0.25007 0.26624 0.27223 0.27724 0.28895 0.29338 0.32090 0.34928 0.35410 0.37315 0.37690 0.39593 0.41642 0.42417 0.46818 0.47256 0.48478 0.48748 0.50253 0.51148 0.52140 0.52987 0.53179 0.54697 0.55207 0.56184 0.57758 0.58719 0.59107 0.60051 0.60857 0.61611 0.62193 0.63417 0.63986 0.64458 0.65444 0.66104 0.66375 0.67251 0.67498 0.68347 0.69849 0.70907 0.71518 0.71818 0.72763 0.74912 0.75469 0.75851 0.77795 0.78539 0.78660 0.79377 0.79530 0.80528 0.80858 0.81497 0.81770 0.82401 0.82834 0.82894 0.83725 0.84091 0.84738 0.85924 0.86335 0.86810 0.88234 0.88646 0.89010 0.90423 0.91039 0.91328 0.91903 0.92260 0.93170 0.93239 0.93640 0.95664 0.97333 0.98348 0.99147 1.00267 1.00996 1.02069 1.03989 1.04079 1.04406 1.05743 1.06278 1.06957 1.07249 1.07797 1.08394 1.10908 1.11205 1.12640 1.14408 1.16289 1.16982 1.18186 1.18934 1.20546 1.20906 1.21947 1.22332 1.23540 1.24878 1.26842 1.30600 1.31498 1.31579 1.33921 1.35463 1.36569 1.38609 1.40978 1.42450 1.45186 1.46694 1.47460 1.47957 1.49677 1.50556 1.52606 1.55281 1.56083 1.56639 1.58299 1.60135 1.61331 1.63734 1.65243 1.68054 1.68526 1.69683 1.72333 1.72627 1.73292 1.74331 1.75096 1.75714 1.76606 1.76988 1.77712 1.78105 1.78341 1.79462 1.80544 1.80767 1.81244 1.81411 1.81708 1.83142 1.83192 1.83578 1.83693 1.83905 1.85127 1.85679 1.86623 1.86906 1.87604 1.88463 1.89534 1.89943 1.90449 1.92267 1.92819 1.93824 1.95375 1.96101 1.96801 1.97978 1.99537 2.00976 2.01831 2.02858 2.03340 2.04639 2.06329 2.07924 2.09101 2.09458 2.10455 2.10895 2.11475 2.12450 2.12875 2.13121 2.13500 2.15032 2.15325 2.16080 2.18521 2.20674 2.21099 2.22122 2.23629 2.23811 2.25037 2.25673 2.26574 2.28759 2.29445 2.30100 2.30811 2.31363 2.31692 2.32018 2.32543 2.33881 2.34746 2.35677 2.36733 2.38125 2.38482 2.40487 2.41692 2.42838 2.44263 2.45173 2.46329 2.46663 2.48208 2.49041 2.50307 2.51420 2.54465 2.55029 2.55537 2.57410 2.58562 2.59365 2.61123 2.62214 2.63251 2.64292 2.64818 2.65880 2.68756 2.69441 2.70141 2.71200 2.71755 2.73680 2.75402 2.76271 2.77591 2.78419 2.79313 2.79774 2.80545 2.81276 2.82373 2.82849 2.83634 2.84486 2.85153 2.85775 2.86231 2.87548 2.88474 2.90635 2.91250 2.92600 2.93985 2.94772 2.97121 2.97331 2.98614 3.02512 3.08484 3.13223 3.17251 3.18371 3.20264 3.25754 3.26998 3.27663 3.29616 3.30767 3.31141 3.33812 3.38836 3.40743 3.41333 3.42505 3.43600 3.45131 3.48150 3.48941 3.51078 3.51843 3.53416 3.55281 3.69538 3.79791 3.92131 3.99532 4.10823 4.11404 4.12621 4.16446 4.16978 4.21038 4.33681 4.38771 4.41223 4.43886 4.50442 4.60918 4.61665 4.66999 4.71757 4.73121 4.77233 4.77900 4.84382 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 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.199953 -0.478154 -0.544947 -0.568322 -0.591466 -0.603361 -0.595529 -0.516868 -0.201825 -0.525036 -0.471128 0.040106 -0.032089 -0.077269 -0.174947 -0.215984 0.722979 0.587921 0.066435 -0.233300 -0.198596 -0.101680 -0.101748 0.297552 0.378635 0.369580 0.134255 0.165128 0.141334 0.138191 0.122844 0.122884 0.129803 0.122697 0.141409 0.159817 0.154517 0.142450 0.155943 0.187581 0.183641 0.183446 0.183148 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -47.0707 -7.1854 -5.5879 47.9427 -126.7744 -132.6676 -143.2000 71.5144 4.2264 6.6174 7.4396 1.5464 -8.9860 71.5144 4.2264 6.6174 -1270.0784 -81.7299 -26.9663 -118.0912 -192.9481 -58.2393 -85.7048 -4.3262 -8.1002 -30.6818 -9609.5613 -1460.5922 -1010.3389 1586.8500 352.9387 465.5031 60.4341 31.1069 9.3233 -1626.1933 -1843.5792 -393.1158 142.7361 44.3791 106.6727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1537.8303296 2.556E-9 2.268E-6 6.3968768,-0.6164829,-5.7803939,-52.6243762,-5.754313,7.7153562 C01 [X(C12H20N4O6S1)] -18.4184477 2.5006522 3.2072903 -0.000000389 0.000003322 0.000000802 0.000000343 0.000001220 0.000001356 0.000000879 -0.000002111 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8409,.8704,-.1256;3.6363,-.3516,-.4643;1.7279,.0606,-2.4722;-2.1771,-2.5795,.1408;6.0409,.0575,-.3917;4.6047,1.2268,1.2886;4.5668,1.9508,-1.0922;.133,.0674,-.7188;2.3529,.1258,-.2243;-2.5441,-.4381,-.5412;-4.9069,1.9982,.9168;1.6608,-.2559,1.0277;-.3001,-1.3659,-.8004;.3419,.4443,.7106;1.4065,-1.7686,1.1418;.6999,-2.3358,-.116;1.4666,.1029,-1.2866;-1.7557,-1.5213,-.3271;-3.9953,-.4978,-.3601;-4.6877,.623,-1.152;-4.3943,-.4261,1.1295;-4.4922,2.0083,-.5376;-4.1706,.955,1.7317;-2.1022,.3596,-.9821;-4.7511,2.9252,1.3222;-5.916,1.8302,.9819;2.198,.153,1.8832;-.3297,-1.6081,-1.8695;.4241,1.5315,.782;-.4894,.107,1.3293;2.3467,-2.3052,1.3001;.7954,-1.9272,2.0375;.1759,-3.2631,.125;1.4642,-2.5894,-.8573;-4.3321,-1.4638,-.7478;-4.3212,.6514,-2.1823;-5.758,.3984,-1.2054;-5.4486,-.708,1.231;-3.8126,-1.1541,1.6989;-5.0983,2.7627,-1.0397;-3.4513,2.3377,-.5518;-3.1187,1.2459,1.7173;-4.5435,1.0259,2.7536; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 123 C1[X(C12H20N4O6S)] 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 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8409,.8704,-.1256;3.6363,-.3516,-.4643;1.7279,.0606,-2.4722;-2.1771,-2.5795,.1408;6.0409,.0575,-.3917;4.6047,1.2268,1.2886;4.5668,1.9508,-1.0922;.133,.0674,-.7188;2.3529,.1258,-.2243;-2.5441,-.4381,-.5412;-4.9069,1.9982,.9168;1.6608,-.2559,1.0277;-.3001,-1.3659,-.8004;.3419,.4443,.7106;1.4065,-1.7686,1.1418;.6999,-2.3358,-.116;1.4666,.1029,-1.2866;-1.7557,-1.5213,-.3271;-3.9953,-.4978,-.3601;-4.6877,.623,-1.152;-4.3943,-.4261,1.1295;-4.4922,2.0083,-.5376;-4.1706,.955,1.7317;-2.1022,.3596,-.9821;-4.7511,2.9252,1.3222;-5.916,1.8302,.9819;2.198,.153,1.8832;-.3297,-1.6081,-1.8695;.4241,1.5315,.782;-.4894,.107,1.3293;2.3467,-2.3052,1.3001;.7954,-1.9272,2.0375;.1759,-3.2631,.125;1.4642,-2.5894,-.8573;-4.3321,-1.4638,-.7478;-4.3212,.6514,-2.1823;-5.758,.3984,-1.2054;-5.4486,-.708,1.231;-3.8126,-1.1541,1.6989;-5.0983,2.7627,-1.0397;-3.4513,2.3377,-.5518;-3.1187,1.2459,1.7173;-4.5435,1.0259,2.7536; remark line goes here Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 4 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 19 19 19 20 20 20 21 21 21 22 22 23 23 2 5 6 7 9 17 18 13 14 17 12 17 18 19 24 22 23 25 26 14 15 27 16 18 28 29 30 16 31 32 33 34 20 21 35 22 36 37 23 38 39 40 41 42 43 1.7491 1.4736 1.4774 1.4754 1.3902 1.2148 1.2313 1.4995 1.493 1.4499 1.4806 1.3837 1.3567 1.4637 1.013 1.5124 1.5147 1.0237 1.0251 1.5266 1.5382 1.0897 1.5521 1.5385 1.0966 1.0926 1.0898 1.5501 1.0941 1.0959 1.092 1.0946 1.5371 1.5437 1.094 1.528 1.0939 1.095 1.5232 1.096 1.092 1.0903 1.0919 1.0915 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 13 13 14 2 2 12 18 18 19 22 22 22 23 23 25 9 9 9 14 14 15 8 8 8 16 16 18 8 8 8 12 12 29 12 12 12 16 16 31 13 13 13 15 15 33 3 3 8 4 4 10 10 10 10 20 20 21 19 19 19 22 22 36 19 19 19 23 23 38 11 11 11 20 20 40 11 11 11 21 21 42 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 7 6 7 7 9 14 17 17 12 17 17 19 24 24 23 25 26 25 26 26 14 15 27 15 27 27 16 18 28 18 28 28 12 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 8 9 9 10 13 13 20 21 35 21 35 35 22 36 37 36 37 37 23 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 98.073 104.1107 104.8774 115.8601 115.906 114.8845 111.252 109.5064 105.5285 103.8911 119.2756 116.9439 110.2134 121.6056 116.3517 121.2375 112.8718 109.4593 109.3967 109.6712 109.3531 105.8466 96.3154 113.1715 109.6761 108.883 114.6357 113.095 112.7806 110.674 105.7848 114.2511 108.018 104.5995 101.7671 108.9238 111.0149 112.2011 113.5266 109.1661 112.0283 110.5467 107.1671 109.2519 110.8577 106.8508 115.0136 108.5917 107.2157 110.5109 108.4191 106.7263 125.3973 127.7392 106.7921 123.1743 121.8367 114.8724 110.6756 111.9506 107.2982 110.2959 108.8188 107.661 113.3438 110.6883 108.4123 108.202 109.3045 106.6737 112.6815 109.0281 109.5419 109.7455 108.6662 107.0182 110.2176 107.1591 106.0159 111.7808 112.9721 108.3726 109.9023 106.1255 107.0539 112.2087 112.2958 108.9438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 7 1 1 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 2 2 2 17 17 17 2 2 12 12 19 19 24 24 18 18 18 24 24 24 23 23 23 25 25 25 26 26 26 22 22 22 25 25 25 26 26 26 9 9 9 15 15 15 27 27 27 9 9 9 14 14 14 27 27 27 8 8 8 18 18 18 28 28 28 8 8 16 16 28 28 12 12 12 31 31 31 32 32 32 10 10 10 21 21 21 35 35 35 10 10 10 20 20 20 35 35 35 19 19 19 36 36 36 37 37 37 19 19 19 38 38 38 39 39 39 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 2 2 2 9 9 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 9 9 9 12 17 16 18 28 16 18 28 12 29 30 12 29 30 3 9 3 9 14 15 27 14 15 27 3 8 3 8 4 13 4 13 20 21 35 20 21 35 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 8 29 30 8 29 30 8 29 30 16 31 32 16 31 32 16 31 32 15 33 34 15 33 34 15 33 34 4 10 4 10 4 10 13 33 34 13 33 34 13 33 34 22 36 37 22 36 37 22 36 37 23 38 39 23 38 39 23 38 39 11 40 41 11 40 41 11 40 41 11 42 43 11 42 43 11 42 43 176.9512 57.617 -63.4282 -101.4226 121.7497 -56.1672 73.2249 -174.0296 55.1036 -175.5044 -62.7588 74.559 -166.7921 -46.5602 -37.7861 80.8628 -158.9053 76.7982 -100.3226 -168.0054 14.8737 -176.6251 -62.9498 64.3642 -37.1633 76.512 -156.174 -21.3957 155.6365 -161.9033 15.1289 -6.5988 169.5363 -176.4395 -0.3044 -158.2613 78.2469 -39.6645 11.086 -112.4058 129.6828 56.2612 178.1015 -66.3147 178.7084 -59.4512 56.1326 -65.733 56.1073 171.6911 -57.4447 64.0975 -179.6601 -179.7732 -58.231 58.0113 64.5741 -173.8837 -57.6414 43.8646 -72.4189 163.2189 -73.2815 170.4351 46.0729 158.9161 42.6327 -81.7295 -51.8634 70.2436 -173.6655 53.971 176.078 -67.8311 -177.3614 -55.2545 60.8364 34.4096 158.8044 -86.2274 -93.1201 31.2747 146.2429 150.9517 -84.6535 30.3147 -153.8194 29.9883 -25.2177 158.59 92.6812 -83.511 -33.6489 -157.0289 86.3263 -156.4923 80.1277 -36.5171 86.0137 -37.3662 -154.011 -72.8052 48.9738 165.6506 51.6356 173.4145 -69.9087 169.5253 -68.6957 47.9811 71.0588 -166.8371 -50.0339 -52.6464 69.4576 -173.7392 -171.2464 -49.1424 67.6608 -53.3941 -172.4541 64.9951 -176.5527 64.3873 -58.1635 67.6488 -51.4112 -173.962 55.3901 -62.4408 174.4389 -66.3085 175.8606 52.7404 176.9808 59.1499 -63.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00228 0.00253 0.00381 0.00451 0.00511 0.00588 0.00628 0.00887 0.01060 0.01284 0.01327 0.01460 0.01548 0.01853 0.02298 0.02453 0.02810 0.03122 0.03249 0.03758 0.03842 0.03865 0.03939 0.03992 0.04001 0.04048 0.04203 0.04292 0.04447 0.04472 0.04506 0.04666 0.04677 0.04862 0.05137 0.05333 0.05475 0.05885 0.06082 0.06135 0.06183 0.06764 0.06886 0.07086 0.07278 0.07412 0.07503 0.07543 0.07716 0.07855 0.08181 0.08272 0.08829 0.08986 0.09616 0.10285 0.10456 0.11519 0.12014 0.13157 0.13515 0.14022 0.14959 0.15978 0.18172 0.19103 0.19840 0.19973 0.20484 0.20829 0.21138 0.21465 0.21877 0.22265 0.22956 0.23489 0.23552 0.23912 0.24043 0.24330 0.24614 0.25374 0.25873 0.26232 0.27043 0.27201 0.27233 0.27438 0.28318 0.28760 0.29648 0.31526 0.32927 0.33222 0.33315 0.33538 0.33595 0.33722 0.34076 0.34227 0.34354 0.34615 0.34650 0.34720 0.34751 0.35000 0.35080 0.35223 0.35285 0.35371 0.36023 0.37266 0.40603 0.42802 0.43533 0.45263 0.47399 0.48643 0.54249 0.55911 0.58735 0.80090 0.84720 Angle between quadratic step and forces= 67.09 degrees. 1 2 0.00001093 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 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 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 3.30525 2.78476 2.79188 2.78815 2.62701 2.29558 2.32685 2.83362 2.82130 2.73996 2.79796 2.61477 2.56388 2.76592 1.91421 2.85798 2.86244 1.93451 1.93721 2.88478 2.90673 2.05932 2.93308 2.90742 2.07227 2.06472 2.05946 2.92932 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0.5603222 0.1078389 0.1029018 1 -1537.83032963 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.28D-14 1.00D-09 XBig12= 1.28D+02 2.27D+00. AX will form 48 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 2.63D+01 8.34D-01. 130 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 2.25D-01 4.60D-02. 129 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 1.19D-03 4.29D-03. 129 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 3.93D-06 2.89D-04. 86 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 5.87D-09 1.14D-05. 18 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 5.33D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 5.18D-15 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.42D-15 Solved reduced A of dimension 759 with 132 vectors. Isotropic polarizability for W= 0.000000 227.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.199953 -0.478154 -0.544947 -0.568322 -0.591466 -0.603361 -0.595529 -0.516867 -0.201825 -0.525036 -0.471128 0.040106 -0.032090 -0.077269 -0.174947 -0.215984 0.722979 0.587920 0.066434 -0.233300 -0.198597 -0.101679 -0.101749 0.297552 0.378635 0.369580 0.134255 0.165128 0.141334 0.138191 0.122844 0.122885 0.129803 0.122697 0.141409 0.159817 0.154517 0.142451 0.155943 0.187581 0.183641 0.183447 0.183148 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O O N N N N C C C C C C C C C C C C 1.199953 -0.478154 -0.544947 -0.568322 -0.591466 -0.603361 -0.595529 -0.516867 -0.201825 -0.227484 0.277087 0.174361 0.133038 0.202255 0.070782 0.036516 0.722979 0.587920 0.207843 0.081034 0.099797 0.269542 0.264846 -0.00000 259.247 -0.161 210.398 0.685 -5.093 212.275 268.158 2.733 247.828 4.729 -8.469 256.269 -0.0023 -0.0016 -0.0013 6.1705 7.0939 14.7210 29.0969 36.4987 45.1662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7604 35.5920 44.5982 49.5311 64.3719 70.9670 82.5140 111.6120 120.8215 152.7654 166.8603 204.5067 217.8085 224.8639 240.6873 285.4114 293.4983 316.1444 356.4962 376.2935 381.5209 409.1797 432.5597 465.9645 479.0148 489.2504 495.2829 522.1639 535.4543 545.0544 559.8951 588.9784 598.1079 616.6993 650.9467 674.2583 697.5612 716.8408 781.9507 791.0408 801.5742 805.9723 816.2477 832.4592 851.7754 860.9671 871.1293 888.0170 903.0079 935.1461 958.5713 993.2456 1002.4142 1006.7091 1020.0772 1031.0075 1034.0170 1045.1647 1051.3154 1058.1259 1072.2888 1085.1385 1104.0549 1108.3816 1165.7324 1168.5086 1191.2095 1199.0549 1204.0764 1226.9985 1234.9429 1247.1405 1250.5546 1252.4244 1277.9295 1307.3935 1322.7003 1327.1384 1332.6432 1341.0111 1344.6554 1354.7795 1368.6555 1373.2034 1374.8101 1384.5437 1395.4497 1400.8812 1403.3953 1435.9507 1443.8577 1451.1333 1485.1209 1489.3412 1496.6178 1500.3697 1503.8682 1515.5440 1524.0729 1544.4451 1658.0837 1742.7648 1818.7159 3057.7396 3059.3717 3065.3590 3071.6970 3071.7928 3086.7449 3093.5230 3105.0419 3110.3363 3112.5219 3122.5153 3129.6381 3135.8641 3144.7622 3158.9953 3171.0223 3171.8523 3445.3170 3506.2872 3594.9617 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