Gaussian 09 GINC-KIMIK2075 CBGUSER 000202380 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:19,16,13,11,22,23,7,8,12,20,21,10,5,6,9,15,17,18,14,4,3,2,1/E:(7,8)(13,14)/CRV:5.3,6.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;;s11;s11;s2s4;s1s12;s13;s14;s1s17;s16;s17;s18;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15263.inp" -scrdir="/scratch/" chk=000202380.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202380 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 15 18 14 5 6 9 10 14 36 7 24 25 8 26 27 8 28 29 30 31 10 32 33 34 35 12 13 37 38 15 39 40 16 41 42 17 43 44 19 45 46 18 20 21 47 48 49 22 50 23 51 23 52 53 1.4642 1.3733 1.2247 1.5007 1.501 1.4965 1.4809 1.3946 1.0273 1.5453 1.1045 1.1116 1.5459 1.1111 1.105 1.5399 1.102 1.1015 1.1016 1.1019 1.5455 1.1127 1.1094 1.1179 1.1111 1.5339 1.5329 1.1071 1.1132 1.5263 1.1114 1.1077 1.5352 1.1072 1.1078 1.4957 1.1025 1.1031 1.5266 1.1081 1.1081 1.4121 1.4037 1.403 1.0963 1.096 1.0963 1.3968 1.0969 1.3967 1.084 1.3981 1.0876 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 5 5 6 10 10 14 3 3 3 7 7 24 3 3 3 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 3 3 3 10 10 32 4 4 4 9 9 34 12 12 12 13 13 37 11 11 11 15 15 39 11 11 11 16 16 41 2 2 4 1 1 1 12 12 43 13 13 13 19 19 45 14 14 18 1 1 17 16 16 16 47 47 48 17 17 22 18 18 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 21 21 21 22 22 22 23 23 23 18 6 9 9 14 36 36 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 13 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 4 17 17 12 43 44 43 44 44 19 45 46 45 46 46 18 20 20 17 21 21 47 48 49 48 49 49 22 50 50 23 51 51 23 52 52 22 53 53 119.4225 105.0284 112.323 112.3814 120.4918 116.2077 121.114 108.2494 112.1966 106.3594 112.3629 110.7241 106.7931 108.2999 106.4413 112.1507 110.6186 112.2249 106.9589 105.7846 111.0641 111.0671 111.046 111.5209 106.4444 105.8258 111.03 111.1765 111.4073 110.9871 106.4982 107.4228 109.8665 113.5169 108.7546 111.0254 106.1866 110.9864 109.7106 108.5317 109.566 111.233 106.7106 111.5735 110.1391 109.1224 110.087 110.0485 105.6994 111.8709 109.7482 110.5749 109.0767 109.3711 106.0191 111.3817 110.0658 110.0432 109.7128 109.7873 105.6937 120.9181 121.5563 117.3703 102.7734 108.8578 107.9406 113.3436 112.6413 110.791 111.7108 109.9812 109.8852 109.7903 109.6355 105.6596 125.4841 116.6787 117.8171 114.2545 123.9444 121.7921 111.8319 111.6697 111.1171 107.3785 107.314 107.284 121.0869 118.4562 120.4565 118.7234 121.4102 119.8638 119.8825 119.9051 120.2117 120.6864 119.4562 119.8571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 18 18 18 15 15 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 14 14 14 36 36 36 10 10 36 36 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 13 13 13 37 37 37 38 38 38 12 12 12 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 2 2 4 4 13 13 13 45 45 45 46 46 46 14 14 20 20 14 14 18 18 1 1 17 17 17 17 50 50 18 18 51 51 20 20 52 52 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 12 43 44 17 21 7 24 25 7 24 25 8 26 27 8 26 27 10 32 33 10 32 33 9 34 35 9 34 35 2 17 2 17 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 4 34 35 4 34 35 4 34 35 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 1 43 44 1 43 44 1 43 44 19 45 46 19 45 46 19 45 46 18 20 18 20 47 48 49 47 48 49 47 48 49 1 21 1 21 22 50 22 50 23 51 23 51 23 52 23 52 22 53 22 53 21 53 21 53 -173.1423 -52.6929 67.6285 171.5231 -9.5504 25.7957 150.3529 -93.225 -96.6454 27.9117 144.3339 -25.367 93.6003 -149.7531 97.0363 -143.9964 -27.3499 -153.3881 -35.2439 83.4739 88.4334 -153.4224 -34.7047 -95.6176 25.6097 141.8559 67.7653 -171.0074 -54.7613 -8.3309 176.1291 -170.8919 13.5681 -16.3994 104.1836 -137.5582 -140.8574 -20.2744 97.9838 99.8228 -139.5942 -21.336 15.2982 136.3243 -105.3017 -100.9935 20.0326 138.4066 139.6401 -99.3338 19.0402 0.6535 -120.1279 121.3765 -119.9413 119.2774 0.7817 121.5181 0.7367 -117.7589 -168.2238 70.4639 -47.277 72.9145 -48.3978 -166.1387 -43.567 -164.8793 77.3798 -175.2492 -54.0312 62.5803 62.1782 -176.6039 -59.9923 -53.4287 67.7893 -175.5992 -179.5814 -57.6664 58.4248 -56.9789 64.9361 -178.9728 59.1347 -178.9503 -62.8591 69.9734 -47.3369 -174.1279 -51.6321 -168.9424 64.2666 -167.1698 75.52 -51.271 -179.8785 -57.7009 58.2076 58.0023 -179.8201 -63.9116 -57.7366 64.441 -179.6505 154.3215 -24.008 -30.1687 151.5017 59.7617 -60.5967 179.6563 -62.5253 177.1162 57.3692 -178.1807 61.4608 -58.2862 -0.4623 -179.4145 177.8501 -1.1021 179.7442 -0.0102 1.282 -178.4723 -178.5066 0.9127 0.3418 179.7611 -0.7138 179.5746 179.0356 -0.676 0.2686 -179.9441 -179.1599 0.6274 -0.0873 -179.8737 179.6234 -0.163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17053 LenP2D= 52041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00183 0.00217 0.00243 0.00291 0.00307 0.00354 0.00412 0.00480 0.00609 0.00715 0.00768 0.01331 0.01603 0.01680 0.01925 0.02054 0.02073 0.02086 0.02103 0.02119 0.02122 0.02128 0.02218 0.02578 0.03203 0.03436 0.03469 0.03485 0.03557 0.03783 0.04259 0.04282 0.04514 0.04745 0.04777 0.04804 0.04811 0.04856 0.05032 0.05138 0.05351 0.05409 0.05466 0.05499 0.05534 0.05560 0.05714 0.05929 0.06018 0.06090 0.06801 0.06976 0.08351 0.08385 0.08399 0.08401 0.08528 0.08598 0.08768 0.08999 0.09316 0.09688 0.11176 0.11445 0.12154 0.12169 0.12264 0.12395 0.12499 0.12858 0.13860 0.14327 0.15569 0.15931 0.15969 0.15998 0.16001 0.16004 0.16016 0.16068 0.18804 0.20068 0.20456 0.21727 0.21898 0.21985 0.21994 0.22176 0.22323 0.22629 0.22845 0.23534 0.24294 0.24934 0.25028 0.25874 0.26447 0.27113 0.27576 0.28214 0.28944 0.28999 0.29279 0.29515 0.30249 0.30527 0.31347 0.31467 0.31958 0.32229 0.32275 0.32346 0.32453 0.32468 0.32534 0.32631 0.32791 0.32803 0.32823 0.32834 0.32904 0.32914 0.32972 0.33099 0.33267 0.33333 0.33403 0.33424 0.33494 0.33505 0.33590 0.33943 0.34037 0.34093 0.34113 0.34415 0.34712 0.35083 0.35547 0.36131 0.37361 0.39943 0.41971 0.43187 0.43966 0.45241 0.45747 0.46353 0.46636 0.50079 0.71887 0.85426 RFO step: Lambda=-1.17282636D-08. 1 2 0.00082783 0.00000039 0.00000027 0.00000017 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 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 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-0.00006 -0.00009 -0.00006 0.00004 0.00001 0.00008 0.00005 0.00003 0.00006 0.00000 0.00004 2.79430 2.66769 2.41351 2.81521 2.82124 2.80697 2.77766 2.60669 1.93922 2.95246 2.08343 2.09418 2.98209 2.09093 2.08691 2.95281 2.08878 2.08684 2.08758 2.08659 2.92984 2.08621 2.11205 2.08481 2.08995 2.91950 2.92030 2.09755 2.09365 2.89304 2.09382 2.09639 2.92065 2.09841 2.09835 2.86657 2.09609 2.09478 2.91781 2.09592 2.09591 2.70199 2.67892 2.67730 2.09083 2.09080 2.08875 2.66164 2.06982 2.66697 2.06568 2.66894 2.06844 2.07065 2.08136 1.80748 2.00118 1.98929 2.11451 2.11882 2.04954 1.84728 1.93207 1.89444 1.99026 1.91477 1.88329 1.87118 1.90308 1.92700 1.91674 1.96649 1.87889 1.80682 1.91850 1.96205 1.93091 1.96495 1.88067 1.82463 1.92885 1.95024 1.94539 1.94273 1.87327 1.92922 1.89929 1.97562 1.87434 1.90513 1.87683 1.96388 1.90961 1.89306 1.88184 1.92401 1.89015 1.96934 1.90641 1.91316 1.90770 1.91080 1.85277 1.99013 1.92285 1.90993 1.90148 1.87543 1.85896 1.97338 1.91103 1.90998 1.90563 1.90613 1.85386 2.12593 2.10532 2.05192 1.87612 1.90326 1.89970 1.93659 1.94227 1.90505 1.97126 1.90545 1.90515 1.91283 1.91175 1.85368 2.21240 2.01604 2.05474 2.05210 2.12586 2.10522 1.93788 1.93792 1.94513 1.87847 1.88069 1.88096 2.13084 2.02680 2.12555 2.09574 2.10627 2.08118 2.08174 2.09883 2.10262 2.09809 2.08289 2.10221 -3.10364 -1.00277 1.07390 3.12518 -0.01906 0.70197 2.86689 -1.35237 -1.47620 0.68871 2.75264 -0.56929 1.50492 -2.71742 1.61656 -2.59242 -0.53158 -2.68852 -0.63420 1.45137 1.51571 -2.71315 -0.62758 -1.38567 0.70575 2.76427 1.72846 -2.46330 -0.40479 -0.00223 -3.13776 -3.11741 0.03024 -0.55617 1.50694 -2.68142 -2.68418 -0.62107 1.47376 1.48452 -2.73555 -0.64073 0.22110 2.31628 -1.88216 -1.84426 0.25091 2.33566 2.34464 -1.84336 0.24138 0.19649 -1.88757 2.30475 -1.85799 2.34114 0.25027 2.31979 0.23573 -1.85513 -3.10154 1.07420 -0.98588 1.11207 -0.99537 -3.05545 -0.91770 -3.02514 1.19797 3.13006 -1.00895 1.02932 1.00450 -3.13452 -1.09624 -1.01875 1.12543 -3.11948 -3.14072 -1.01176 1.01361 -1.01588 1.11308 3.13845 1.00676 3.13572 -1.12209 1.15155 -0.92809 -3.05306 -1.00424 -3.08388 1.07434 -3.01168 1.19186 -0.93310 3.13899 -1.01148 1.00786 1.00700 3.13972 -1.12413 -1.01318 1.11954 3.13887 3.13518 -0.00759 -0.01239 3.12802 1.04232 -1.04688 3.13913 -1.08626 3.10773 1.01056 -3.11345 1.08055 -1.01663 -0.00302 3.14119 3.13977 0.00080 -3.13989 0.00035 0.00064 3.14088 -3.14049 -0.00033 -0.00163 3.13853 -0.00123 3.14034 -3.14140 0.00017 0.00103 -3.14119 -3.13915 0.00182 0.00038 -3.14058 -3.14119 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004665 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.711961e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 15 18 14 5 6 9 10 14 36 7 24 25 8 26 27 8 28 29 30 31 10 32 33 34 35 12 13 37 38 15 39 40 16 41 42 17 43 44 19 45 46 18 20 21 47 48 49 22 50 23 51 23 52 53 1.4787 1.4117 1.2772 1.4898 1.493 1.4854 1.4699 1.3794 1.0262 1.5623 1.1025 1.1082 1.5781 1.1065 1.1043 1.5625 1.1053 1.1043 1.1047 1.1042 1.5504 1.104 1.1176 1.1032 1.1059 1.5449 1.5453 1.11 1.1079 1.5309 1.108 1.1094 1.5455 1.1104 1.1104 1.5169 1.1092 1.1085 1.544 1.1091 1.1091 1.4298 1.4176 1.4168 1.1064 1.1064 1.1053 1.4085 1.0953 1.4113 1.0931 1.4123 1.0946 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 5 5 6 10 10 14 3 3 3 7 7 24 3 3 3 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 3 3 3 10 10 32 4 4 4 9 9 34 12 12 12 13 13 37 11 11 11 15 15 39 11 11 11 16 16 41 2 2 4 1 1 1 12 12 43 13 13 13 19 19 45 14 14 18 1 1 17 16 16 16 47 47 48 17 17 22 18 18 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 21 21 21 22 22 22 23 23 23 18 6 9 9 14 36 36 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 13 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 4 17 17 12 43 44 43 44 44 19 45 46 45 46 46 18 20 20 17 21 21 47 48 49 48 49 49 22 50 50 23 51 51 23 52 52 22 53 53 119.2548 103.5622 114.656 113.9768 121.1515 121.3992 117.4318 105.8329 110.6964 108.5458 114.0364 109.712 107.9067 107.2133 109.0421 110.4027 109.823 112.67 107.6527 103.5179 109.9195 112.4241 110.6306 112.5839 107.7569 104.543 110.5105 111.7485 111.4559 111.3143 107.3306 110.5309 108.8223 113.192 107.3991 109.1554 107.5355 112.5226 109.4132 108.4659 107.8203 110.235 108.2992 112.8354 109.2294 109.6157 109.3045 109.4799 106.1552 114.0252 110.1707 109.4318 108.9465 107.4547 106.5107 113.0664 109.4951 109.4337 109.1847 109.2123 106.2179 121.8072 120.6272 117.5647 107.4927 109.0486 108.8431 110.9594 111.2853 109.1519 112.9451 109.1738 109.157 109.5969 109.5358 106.2078 126.7602 115.5116 117.7282 117.5738 121.806 120.6201 111.0327 111.0344 111.4479 107.6283 107.7556 107.7708 122.0883 116.1278 121.7839 120.0773 120.6797 119.243 119.2747 120.2543 120.471 120.2115 119.341 120.4476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 18 18 18 15 15 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 14 14 14 36 36 36 10 10 36 36 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 13 13 13 37 37 37 38 38 38 12 12 12 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 2 2 4 4 13 13 13 45 45 45 46 46 46 14 14 20 20 14 14 18 18 1 1 17 17 17 17 50 50 18 18 51 51 20 20 52 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 15 15 15 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 12 43 44 17 21 7 24 25 7 24 25 8 26 27 8 26 27 10 32 33 10 32 33 9 34 35 9 34 35 2 17 2 17 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 4 34 35 4 34 35 4 34 35 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 1 43 44 1 43 44 1 43 44 19 45 46 19 45 46 19 45 46 18 20 18 20 47 48 49 47 48 49 47 48 49 1 21 1 21 22 50 22 50 23 51 23 51 23 52 23 52 22 53 22 53 21 53 21 -177.8594 -57.4887 61.4953 179.0872 -1.0573 40.2346 164.2714 -77.4716 -84.5635 39.4734 157.7304 -32.5793 86.2692 -155.6542 92.6567 -148.4947 -30.4181 -154.0472 -36.3371 83.1575 86.8395 -155.4504 -35.9558 -79.3876 40.4412 158.3886 99.0539 -141.1173 -23.1699 -0.1236 -179.7797 -178.6249 1.719 -31.9272 86.2734 -153.6961 -153.8455 -35.645 84.3855 84.9958 -156.8037 -36.7732 12.5931 132.6272 -107.9233 -105.7502 14.284 133.7335 134.2562 -105.7097 13.7398 11.3383 -108.0606 132.1436 -106.3673 134.2338 14.438 133.0 13.6011 -106.1947 -177.6801 61.5723 -56.4614 63.7396 -57.008 -175.0417 -52.5623 -173.3099 68.6564 179.3548 -57.7943 58.9907 57.5668 -179.5823 -62.7973 -58.3555 64.4954 -178.7196 -179.9807 -57.9989 58.0464 -58.235 63.7468 179.792 57.6534 179.6352 -64.3195 65.9663 -53.188 -174.9418 -57.5497 -176.704 61.5422 -172.5685 68.2772 -53.4766 179.848 -57.9561 57.7424 57.6923 179.8882 -64.4132 -58.055 64.1408 179.8394 179.655 -0.417 -0.6846 179.2433 59.7133 -59.9887 179.8521 -62.2451 178.0529 57.8937 -178.394 61.904 -58.2552 -0.1712 179.9715 179.9023 0.0449 -179.9017 0.0206 0.0331 179.9554 -179.9409 -0.0207 -0.0897 179.8305 -0.0659 179.9313 -179.9837 0.0134 0.0565 -179.9771 -179.8649 0.1016 0.0201 -179.9459 -179.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:19,16,13,11,22,23,7,8,12,20,21,10,5,6,9,15,17,18,14,4,3,2,1/E:(7,8)(13,14)/CRV:5.3,6.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;;s11;s11;s2s4;s1s12;s13;s14;s1s17;s16;s17;s18;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3530944 0.1451648 0.1146997 -9.96861 -9.96464 -9.91224 -9.91182 -9.91006 -9.90999 -9.90871 -9.90809 -9.90806 -9.90692 -9.90394 -9.90049 -9.89792 -9.89679 -9.89615 -9.89110 -9.88876 -9.88211 -0.99217 -0.95046 -0.83756 -0.81599 -0.78601 -0.74894 -0.71804 -0.70597 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0.05305 -0.11235 -0.16742 0.22328 0.08532 0.06675 -0.15418 -0.28040 0.72517 1.57979 -0.66903 -0.57630 -1.17210 0.12592 -0.07723 0.27554 0.78233 1.67012 -0.55201 0.42914 0.60754 1.56428 1.96308 -0.12994 -0.20404 0.01124 -0.14118 -0.34925 -2.42095 -0.05099 -0.10227 0.23741 0.05059 0.05271 -0.59531 -0.07256 -0.00055 0.01896 0.09389 -0.00173 -0.00296 0.06243 0.01052 0.00467 -0.04722 -0.02281 0.00084 0.00206 0.00457 0.00865 0.01258 -0.00480 0.07770 -0.01960 -0.00022 -0.00132 -0.06465 -0.01693 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.5101 6.3542 -1.6605 6.7389 -127.5583 -143.2730 -140.9015 8.1882 0.4725 0.5173 9.6860 -6.0287 -3.6573 8.1882 0.4725 0.5173 121.7521 23.7142 -5.1230 26.3604 -8.3279 -9.0508 13.7262 -12.0753 -19.4709 -22.3129 -8282.1807 -3357.1936 -897.8970 59.4260 68.1885 46.8881 -96.7668 43.9115 -107.5676 -1996.0908 -1696.6740 -683.3677 -69.4726 28.8271 3.1132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:19,16,13,11,22,23,7,8,12,20,21,10,5,6,9,15,17,18,14,4,3,2,1/E:(7,8)(13,14)/CRV:5.3,6.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;;s11;s11;s2s4;s1s12;s13;s14;s1s17;s16;s17;s18;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2022722 0.1544901 0.0960142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 16356 LenP2D= 48895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.53D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 279 280 280 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1000.12505433976 -1000.28804685760 -0.162992517834 -1000.39282534894 -0.104778491348 -999.451593013375 0.941232335569 -1000.52326772894 -1.071674715562 -1000.59472072854 -0.071452999607 -1000.61507707528 -0.020356346733 -1000.61543190350 -0.000354828223 -1000.61562875845 -0.000196854953 -1000.61563423706 -0.000005478606 -1000.61557236235 0.000061874707 -1000.61557976605 -0.000007403695 -1000.61557557911 0.000004186936 -1000.61558077656 -0.000005197447 -1000.61558098536 -0.000000208803 -1000.61558098831 -0.000000002953 -1000.61558098852 -0.000000000207 -1000.61558098860 -0.000000000083 -1000.61558098856 0.000000000044 -1000.61558099 19 9.962172820913e+02 -6.334271846929e+03 2.334842524767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.94101280e-01 2.49993150e+00 -6.53308453e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011021117 0.008317587 -0.001529535 0.005215640 -0.068691473 -0.000118369 0.009737957 0.008200485 -0.019057553 -0.006942352 -0.004747508 0.001832833 -0.004812117 -0.012805990 0.010730827 -0.002509855 -0.010585907 0.013843932 -0.003895011 -0.001583280 -0.010411279 -0.004729092 0.008570099 -0.000490806 -0.001829602 -0.011111075 0.007143059 0.009816099 -0.001039161 0.004321514 0.000186185 -0.001736562 -0.003085777 0.001696009 0.007338038 -0.004852023 0.001864608 -0.000136368 0.004858911 -0.015217621 0.060488107 0.004744554 -0.005766403 -0.007472131 -0.007092654 -0.000644828 0.000662325 0.000716797 0.006137421 -0.002973874 0.000908968 0.001686181 -0.006101470 0.003458888 -0.004783228 0.000137502 0.005294731 0.000209737 -0.011017597 0.004031808 -0.001937995 0.002742355 -0.001361464 0.008652326 -0.004766858 0.001724049 0.011154024 0.004999807 -0.001284700 0.001941046 0.000684653 0.003242444 -0.001467729 0.001524210 -0.003621668 -0.000864168 0.003561643 -0.001452152 0.002521078 -0.003234497 -0.000177853 0.001540418 0.001043719 -0.001203933 -0.001619213 -0.001171024 -0.000723456 -0.001697544 0.000711188 0.001153206 0.001284465 0.001839090 -0.001150945 -0.002215801 0.001876923 0.004813803 -0.000324849 0.006109022 0.000091638 -0.000166482 0.010093289 -0.004419554 -0.000875931 -0.000073729 -0.004040998 0.008049966 -0.006899779 -0.002142952 0.000035199 0.001609918 0.000246186 -0.003815274 0.005481226 -0.000403548 0.003127990 0.001026150 0.001152530 -0.000304770 0.001452365 0.001470405 0.000185071 0.001992152 0.000040353 0.000242944 -0.001723244 -0.000194954 0.000614020 0.005241900 0.000790784 0.001246245 0.004451829 -0.002380026 0.000717755 -0.001142600 -0.000520057 0.000724342 0.000742911 -0.000628439 -0.001623483 -0.004761025 -0.003437480 -0.001016173 0.005861200 -0.003292587 -0.003270330 -0.000090768 0.005576748 -0.001939379 0.001255278 -0.000850513 -0.000494804 0.005975469 -0.002584088 0.004366832 -0.001937598 0.001025104 0.002831590 0.001813077 -0.000704709 0.068691473 0.008738776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.63528937586 -1000.63526881274 0.000020563116 -1000.63517595586 0.000092856886 -1000.63518113818 -0.000005182327 -1000.63518058960 0.000000548588 -1000.63518136665 -0.000000777052 -1000.63518138569 -0.000000019046 -1000.63518138603 -0.000000000338 -1000.63518138609 -0.000000000061 -1000.63518138618 -0.000000000089 -1000.63518139 10 9.954475503888e+02 -6.135555351800e+03 2.236060841128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808452 -18.711504 -14.004064 -13.976684 -9.985446 -9.977795 -9.969682 -9.918118 -9.915373 -9.915171 -9.913418 -9.913401 -9.909221 -9.905972 -9.905744 -9.903862 -9.903494 -9.900772 -9.896403 -9.894444 -9.887748 -9.885532 -9.884185 -0.980966 -0.924602 -0.836717 -0.821079 -0.781645 -0.742306 -0.711476 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1.166211 1.173867 1.182898 1.189993 1.207056 1.211872 1.226641 1.251394 1.258011 1.280830 1.300120 1.323699 1.345051 1.377399 1.383495 1.467553 1.478241 1.496767 1.511958 1.563887 1.738395 1.805936 22.290972 22.474344 22.485673 22.512472 22.541758 22.556301 22.576139 22.595329 22.600480 22.618588 22.622192 22.635479 22.660817 22.663071 22.668349 22.674398 22.684642 22.696800 22.780694 31.535065 31.548125 41.550787 41.593110 29.116249 29.117832 22.044715 22.049480 15.956942 15.955994 15.958945 15.953189 15.958113 15.955738 15.954314 15.956959 15.958336 15.958124 15.958178 15.954932 15.954754 15.958069 15.958374 15.958840 15.958646 15.958365 15.957709 2.519221 2.427851 1.707094 2.079543 1.546331 1.400620 1.446600 1.493153 1.578804 1.653834 1.542325 1.550881 1.462171 1.510935 1.568057 1.533547 1.508535 1.456823 1.197497 1.565910 1.367208 1.368225 1.370422 1.430665 1.173677 1.178239 1.160709 1.015306 1.146877 1.109284 1.149207 1.208881 1.318745 1.076088 1.283907 1.192131 1.238558 1.282933 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2.154454 2.334850 1.940221 2.184241 2.233465 2.227861 2.028751 2.247873 2.481104 2.230427 2.138419 2.250239 1.930468 2.352246 1.862959 2.372099 1.828811 2.084469 1.877837 1.813467 2.106212 1.872645 2.243559 2.028014 2.136052 3.234471 1.953054 2.241743 2.107377 1.911517 2.219310 2.741225 2.314661 2.306049 2.561038 2.566378 2.575312 2.897072 2.706646 2.582528 2.633826 2.810299 2.878284 2.838036 2.989952 2.913428 2.874315 2.962737 2.917564 2.925300 2.807538 2.919978 3.070191 2.977778 2.866632 2.842776 2.914385 3.000545 2.783537 2.867858 2.730546 2.711264 2.616907 2.570070 2.597250 2.704216 2.612109 2.658849 2.617105 2.647723 2.673188 2.729693 2.737130 2.728494 2.562562 2.807257 2.708951 2.684114 2.907674 2.751096 2.800471 2.819474 2.818274 2.848868 2.849131 2.881641 3.278441 3.193369 3.154615 3.068415 3.210554 3.440647 3.389323 5.140856 5.386778 57.410354 57.412357 57.411352 57.407799 57.409578 57.409817 57.404679 57.405803 57.411372 57.397958 57.389718 57.392597 57.384083 57.380130 57.389889 57.377324 57.375165 57.396124 57.382797 80.072858 80.072341 105.842171 105.843640 9.954475503888D+02 PT25446.100S Tue Nov 7 22:36:47 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13226 0.85940 0.93765 0.90152 1.11977 1.05588 1.28500 0.32084 0.23999 0.45459 1.13241 0.85929 0.96699 0.84057 1.29691 1.06206 1.05917 0.44703 0.20468 0.38120 1.15955 0.83071 0.84444 0.76104 0.89367 1.02137 1.05459 0.05849 0.20111 0.26078 1.15920 0.83108 0.82303 0.73992 0.95603 0.98941 1.15354 0.12494 0.15232 0.45927 1.17437 0.81417 0.73551 0.62023 0.88993 0.89433 0.83721 0.18463 0.14004 0.12902 1.17436 0.81412 0.73346 0.64360 0.86991 0.85235 0.90209 0.15829 0.13810 0.14526 1.17430 0.81424 0.72760 0.60234 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33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13228 0.85944 0.93435 0.91601 1.12797 1.01344 1.30069 0.36827 0.22292 0.47474 1.13250 0.85922 0.96905 0.86276 1.30505 1.02428 1.05099 0.46532 0.23663 0.39445 1.15945 0.83084 0.83751 0.73803 0.89115 0.90326 1.20072 0.04113 0.04152 0.42333 1.15916 0.83110 0.82366 0.72487 0.95550 1.01694 1.13979 0.09665 0.18071 0.45838 1.17438 0.81417 0.73574 0.62662 0.92926 0.83888 0.84975 0.24566 0.11045 0.11458 1.17438 0.81417 0.73489 0.63130 0.84752 0.88415 0.88434 0.13969 0.15942 0.15375 1.17434 0.81427 0.72765 0.60794 0.89598 0.86417 0.88670 0.19079 0.13943 0.14451 1.17434 0.81426 0.72671 0.61180 0.90669 0.87140 0.86503 0.18962 0.15439 0.12750 1.17436 0.81418 0.73513 0.61622 0.81853 0.92162 0.88325 0.06234 0.15374 0.13441 1.17434 0.81418 0.73507 0.62796 0.79757 0.91764 0.91452 0.08711 0.18834 0.14990 1.17430 0.81424 0.72401 0.61826 0.87697 0.91714 0.86195 0.09263 0.18244 0.09435 1.17428 0.81416 0.72260 0.64087 0.86130 0.91454 0.89037 0.08833 0.18454 0.13226 1.17432 0.81425 0.72491 0.61204 0.86876 0.90557 0.87603 0.08540 0.17625 0.10309 1.17451 0.81397 0.78640 0.24733 0.88220 0.85554 0.75627 0.08879 0.06329 0.16985 1.17444 0.81410 0.74596 0.63258 0.94014 0.68214 0.95208 0.13511 0.03834 0.17781 1.17431 0.81428 0.72422 0.60910 0.87064 0.91031 0.86914 0.08090 0.17811 0.12450 1.17431 0.81383 0.74604 0.51946 0.91203 0.88832 0.81498 -0.01302 -0.12024 0.21980 1.17445 0.81381 0.77164 0.33196 0.81787 0.88255 0.82522 0.00304 -0.11468 0.17350 1.17426 0.81436 0.72492 0.68490 0.87372 0.90785 0.91817 0.15082 0.21403 0.23028 1.17441 0.81398 0.75636 0.56690 0.90806 0.95323 0.74192 0.00529 0.18464 0.21257 1.17430 0.81413 0.74735 0.52007 0.89813 0.93289 0.81212 0.00954 0.16311 0.27724 1.17438 0.81416 0.75148 0.53314 0.93042 0.90807 0.77966 0.10118 0.02793 0.22993 1.17443 0.81410 0.75576 0.53855 0.92813 0.91171 0.75834 0.12355 0.00198 0.22752 0.51656 0.24560 0.51670 0.27278 0.51748 0.25041 0.51780 0.28113 0.51601 0.26033 0.51416 0.27115 0.51542 0.26504 0.51616 0.26361 0.51401 0.23430 0.51392 0.30919 0.50820 0.23440 0.51594 0.27743 0.47964 0.15534 0.51307 0.29550 0.51317 0.28016 0.51106 0.27347 0.51027 0.29013 0.51331 0.30236 0.51331 0.29910 0.51349 0.27629 0.51477 0.26256 0.51368 0.28803 0.51395 0.28986 0.51087 0.27928 0.51088 0.27992 0.51109 0.26971 0.50715 0.20879 0.51754 0.23400 0.51538 0.25222 0.51587 0.25662 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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.350100 -0.300247 -0.066930 -0.386763 -0.439491 -0.423609 -0.445785 -0.441741 -0.313775 -0.406629 -0.356292 -0.423237 -0.340614 0.161836 -0.292714 -0.355514 0.044488 0.320633 -0.693309 -0.317357 -0.348882 -0.250349 -0.234073 0.237840 0.210526 0.232114 0.201069 0.223663 0.214686 0.219548 0.220230 0.251697 0.176891 0.257398 0.206635 0.365018 0.191433 0.206672 0.215470 0.199593 0.184331 0.187597 0.210220 0.222669 0.198290 0.196191 0.209846 0.209201 0.219207 0.284057 0.248460 0.232394 0.227507 0.00000 -2.20978771e-01 2.34520676e+00 -9.28088310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5617 5.9609 -2.3590 6.4353 -126.6522 -137.3431 -143.7358 8.9192 -1.0967 3.9224 9.2582 -1.4327 -7.8255 8.9192 -1.0967 3.9224 154.6266 27.4015 11.3033 38.2909 -18.3607 -20.1312 25.0930 -1.3080 -23.9888 -16.4665 -7488.9326 -6135.6287 -1274.3513 -272.9925 20.2894 -231.8584 -663.1522 77.1632 -725.0890 -2285.1565 -1632.2570 -1256.0695 -241.5774 38.6679 -118.0761 0 -1000.6351814 5.774E-9 6.792E-6 6.8832345,-1.0651894,-5.8180452,6.6311843,-0.8153781,2.9161734 C01 [X(C19H30N2O2)] -0.2209788 2.3452068 -0.9280883 @ 0.000003134 0.000018979 -0.000020326 0.000005430 -0.000009930 -0.000002615 -0.000002982 -0.000003284 -0.000005488 -0.000015258 -0.000010738 0.000010437 0.000020051 0.000018671 -0.000000631 0.000029363 -0.000008211 0.000006756 -0.000009836 -0.000008007 -0.000013324 -0.000008870 -0.000000624 0.000001751 -0.000030591 -0.000000245 0.000005667 0.000007996 -0.000014032 -0.000009140 0.000003940 -0.000000313 0.000000862 0.000002448 0.000003202 0.000002934 -0.000006377 0.000000181 0.000003853 0.000000050 0.000014519 -0.000013280 -0.000002945 -0.000002191 0.000006910 0.000002008 -0.000002032 0.000005907 0.000008738 -0.000014065 0.000007307 0.000007850 0.000005329 0.000004521 -0.000001429 -0.000002407 0.000007168 0.000004138 0.000001202 -0.000005294 -0.000004378 0.000001459 -0.000005606 -0.000001306 0.000001132 -0.000005009 -0.000006120 0.000009367 -0.000005504 -0.000002403 -0.000002102 -0.000005346 -0.000002093 -0.000004024 0.000000883 -0.000002142 -0.000006754 0.000002005 -0.000003751 0.000003162 0.000000753 0.000003384 -0.000001010 0.000000018 0.000001304 -0.000000345 0.000000428 0.000000890 -0.000000322 0.000003491 0.000001585 0.000002620 -0.000000314 0.000005749 0.000000082 0.000003776 0.000002114 0.000007178 -0.000006813 0.000001665 0.000000879 0.000001201 0.000002390 0.000003762 0.000004473 0.000005218 0.000001745 -0.000005047 -0.000001995 -0.000001782 0.000003050 -0.000000929 -0.000002600 0.000001481 -0.000002854 0.000000200 0.000001731 -0.000002726 -0.000000683 0.000003039 -0.000001221 -0.000001903 0.000004981 -0.000001051 -0.000001999 0.000004894 -0.000000574 0.000000720 -0.000001294 -0.000005293 0.000008351 -0.000001073 0.000000717 -0.000003228 0.000002462 -0.000000247 -0.000003061 0.000005129 -0.000000167 -0.000004603 0.000006022 -0.000001293 -0.000003276 0.000006862 0.000000692 -0.000004276 0.000007178 -0.000001283 0.000001591 -0.000007376 -0.000000237 0.000005268 -0.000003116 0.000001106 0.000003751 -0.000006360 -0.000001607 0.000004699 -0.000004976 288.2154999999998 AuxInfo=1/0/N:19,16,13,11,22,23,7,8,12,20,21,10,5,6,9,15,17,18,14,4,3,2,1/E:(7,8)(13,14)/CRV:5.3,6.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;;s11;s11;s2s4;s1s12;s13;s14;s1s17;s16;s17;s18;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000202380 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:19,16,13,11,22,23,7,8,12,20,21,10,5,6,9,15,17,18,14,4,3,2,1/E:(7,8)(13,14)/CRV:5.3,6.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;;s11;s11;s2s4;s1s12;s13;s14;s1s17;s16;s17;s18;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17135.inp" -scrdir="/scratch/" chk=000202380-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202380 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000061 0.071583 0.023755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.366278e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.4118147360 290 672 290 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H30N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:19,16,13,11,22,23,7,8,12,20,21,10,5,6,9,15,17,18,14,4,3,2,1/E:(7,8)(13,14)/CRV:5.3,6.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;;s11;s11;s2s4;s1s12;s13;s14;s1s17;s16;s17;s18;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2022722 0.1544901 0.0960142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 16356 LenP2D= 48895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.53D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 279 280 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1000.14819948749 -1000.29874182706 -0.150542339571 -1000.36641261941 -0.067670792351 -999.718088789363 0.648323830046 -1000.58432137761 -0.866232588248 -1000.62865589007 -0.044334512459 -1000.63504159752 -0.006385707452 -1000.63525718734 -0.000215589819 -1000.63532909891 -0.000071911565 -1000.63508469284 0.000244406069 -1000.63508807804 -0.000003385197 -1000.63508510372 0.000002974320 -1000.63509084222 -0.000005738505 -1000.63509099477 -0.000000152545 -1000.63509099626 -0.000000001497 -1000.63509099636 -0.000000000098 -1000.63509099638 -0.000000000021 -1000.63509100 17 9.954479643585e+02 -6.135555950937e+03 2.236061080846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274924 IEndB= 274924 NGot= 402653184 MDV= 402479291 LenX= 402479291 LenY= 402394750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.65D+02 8.50D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.52D+02 3.07D+00. 159 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.60D-01 5.30D-02. 159 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.21D-04 7.76D-04. 75 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.99D-08 1.54D-05. 4 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.59D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 9.58D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 717 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.058 25.551 244.225 -13.742 19.781 166.698 427.175 27.570 418.883 -38.718 65.775 286.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8095.500S Tue Nov 7 23:10:43 2017 -18.80844 -18.71150 -14.00406 -13.97666 -9.98544 -9.97779 -9.96968 -9.91813 -9.91537 -9.91518 -9.91342 -9.91340 -9.90922 -9.90597 -9.90574 -9.90387 -9.90350 -9.90076 -9.89640 -9.89444 -9.88775 -9.88553 -9.88418 -0.98096 -0.92460 -0.83671 -0.82108 -0.78165 -0.74230 -0.71147 -0.69986 -0.68870 -0.67451 -0.64951 -0.64527 -0.64130 -0.59394 -0.58401 -0.55289 -0.55194 -0.52881 -0.52173 -0.51378 -0.51177 -0.49769 -0.49670 -0.46320 -0.44084 -0.43681 -0.43064 -0.42664 -0.41952 -0.41426 -0.39984 -0.39571 -0.38925 -0.38575 -0.37921 -0.37350 -0.36601 -0.36064 -0.35635 -0.35385 -0.34169 -0.33798 -0.33646 -0.33025 -0.32544 -0.31761 -0.31464 -0.31002 -0.30129 -0.29950 -0.29514 -0.29208 -0.29168 -0.29000 -0.28674 -0.28314 -0.28225 -0.27627 -0.26968 -0.22707 -0.20467 -0.19881 -0.18815 -0.15396 -0.06342 -0.03230 0.02283 0.03431 0.05872 0.06871 0.07280 0.08868 0.09187 0.09931 0.10227 0.10327 0.10747 0.11378 0.11774 0.12091 0.12733 0.12930 0.13066 0.13226 0.13661 0.13961 0.14290 0.14522 0.15325 0.15672 0.15897 0.15985 0.16448 0.16814 0.17446 0.17556 0.17617 0.17895 0.18400 0.18885 0.19104 0.19702 0.20479 0.20833 0.21409 0.21999 0.22170 0.22373 0.22769 0.23321 0.23688 0.23868 0.24057 0.25174 0.25750 0.26067 0.26476 0.26724 0.27181 0.27339 0.27563 0.28061 0.28753 0.29212 0.29383 0.29433 0.30003 0.30898 0.31177 0.31838 0.32041 0.32672 0.33003 0.33916 0.34425 0.34816 0.35319 0.35751 0.36471 0.36737 0.36831 0.37155 0.37984 0.38051 0.39222 0.39406 0.39864 0.40384 0.41097 0.41234 0.42008 0.42468 0.42801 0.43198 0.43727 0.44093 0.44478 0.45214 0.46330 0.46452 0.47670 0.48032 0.48693 0.48843 0.50632 0.51179 0.52610 0.52781 0.53888 0.55661 0.56937 0.57347 0.59468 0.61320 0.61744 0.62925 0.64663 0.66140 0.67134 0.69166 0.72191 0.74367 0.75479 0.79423 0.80221 0.81249 0.83570 0.84969 0.86157 0.86939 0.87944 0.88671 0.89676 0.90401 0.91678 0.93747 0.94765 0.96146 0.96725 0.97019 0.97516 0.98497 0.99588 0.99749 1.00174 1.00565 1.01337 1.01877 1.03108 1.05358 1.06471 1.07047 1.07873 1.08744 1.10144 1.11174 1.12912 1.13321 1.13764 1.14785 1.15505 1.15899 1.16619 1.17386 1.18291 1.18997 1.20704 1.21188 1.22663 1.25139 1.25800 1.28080 1.30011 1.32369 1.34506 1.37740 1.38349 1.46757 1.47825 1.49679 1.51197 1.56392 1.73838 1.80594 22.29097 22.47435 22.48568 22.51247 22.54176 22.55630 22.57613 22.59534 22.60048 22.61859 22.62219 22.63549 22.66082 22.66308 22.66835 22.67440 22.68465 22.69679 22.78069 31.53507 31.54815 41.55080 41.59311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.350153 -0.300249 -0.066805 -0.386703 -0.439808 -0.423692 -0.445673 -0.441728 -0.313599 -0.406696 -0.356181 -0.423287 -0.340613 0.161900 -0.292656 -0.355541 0.044372 0.320991 -0.693254 -0.317399 -0.349089 -0.250349 -0.234051 0.237909 0.210564 0.232141 0.201074 0.223638 0.214699 0.219563 0.220222 0.251630 0.176832 0.257428 0.206602 0.364976 0.191402 0.206648 0.215462 0.199591 0.184322 0.187583 0.210191 0.222661 0.198288 0.196189 0.209830 0.209193 0.219199 0.284039 0.248493 0.232393 0.227501 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 O O N N C C C C C C C C C C C C C C C C C C C -0.350153 -0.300249 -0.066805 -0.021726 0.008665 0.009524 -0.007335 -0.001942 0.114862 0.057333 0.041870 -0.008235 0.031292 0.161900 0.140196 0.038936 0.044372 0.320991 -0.055031 -0.033360 -0.100596 -0.017957 -0.006550 0.00000 -6.87526504e-01 1.90988180e+00 1.51344067e+00 2.75058079e+02 2.55511708e+01 2.44224812e+02 -1.37424037e+01 1.97806457e+01 1.66698008e+02 -11.6617 -6.1437 -0.0006 -0.0003 0.0003 2.6980 7.8765 13.7403 24.0495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.1272 13.1138 23.9880 35.3534 42.1874 53.7277 58.4067 63.9622 80.6535 82.0368 90.6363 118.2557 124.0050 128.8812 144.9228 149.7563 191.9132 217.8810 228.1407 244.7645 253.7307 294.0780 298.6373 336.8939 361.0491 380.2274 392.4574 417.3562 436.3967 466.4999 492.6973 526.3918 531.9090 606.1956 609.6570 646.3734 660.6438 676.0465 704.1622 723.8051 737.1758 755.0449 756.7632 765.5755 771.2924 785.8646 826.1427 833.2419 846.4009 859.3518 862.1373 876.6612 888.1769 899.0102 905.7247 921.0061 933.6525 962.5094 977.7071 994.6669 1001.2985 1019.8827 1028.4291 1036.2747 1038.8522 1045.1808 1055.2830 1075.1620 1078.0152 1078.9035 1083.7218 1095.1587 1121.4677 1142.1702 1150.0735 1157.5659 1171.5054 1172.5157 1192.4597 1198.2036 1200.7926 1215.1067 1221.0844 1244.9491 1253.8803 1255.7990 1261.8637 1273.0252 1282.5098 1284.3768 1286.9809 1295.4273 1295.9508 1299.6261 1311.5784 1316.7879 1318.7048 1324.1095 1353.2382 1362.1655 1365.5440 1367.4291 1383.3965 1390.0369 1430.4111 1445.5037 1453.5114 1463.4407 1465.1773 1465.3587 1468.2882 1471.4169 1472.5813 1477.4341 1479.2022 1481.2213 1482.0321 1489.0974 1489.4946 1521.6711 1568.5313 1595.0178 1616.2392 2877.4347 2952.4682 2960.8262 2965.1743 2970.5551 2973.2304 2979.6434 2980.5478 2989.3335 2992.2559 3001.1800 3008.2633 3013.5623 3015.8862 3024.6534 3031.9282 3047.7370 3049.6807 3054.8306 3064.3609 3069.4983 3073.5676 3076.5382 3086.2687 3087.4273 3133.1754 3148.4258 3163.5557 3174.1623 3450.1992 4.0312 3.7296 4.5278 4.8400 3.2885 1.9729 3.4284 2.6907 2.0690 2.3964 3.9448 3.0950 2.7783 2.1847 4.1155 3.0305 4.3375 2.6346 1.1402 2.5503 4.1698 3.3894 3.4449 3.4638 4.3180 2.7614 3.6002 2.4799 3.7210 3.9687 3.0839 4.0530 4.6900 2.6293 3.5505 4.7701 3.5528 4.0933 1.1343 1.1251 1.4296 1.4746 2.4921 1.5471 1.7967 1.9857 2.1750 1.8350 1.9327 2.0627 1.4590 3.6266 2.1609 1.6708 2.5492 2.1407 1.5745 1.3477 1.5462 4.3730 1.3303 2.8521 3.4889 2.0442 2.8166 2.3816 2.3585 2.3046 1.7750 2.3200 2.0471 2.8223 2.3717 1.7393 2.2574 1.9321 1.2688 1.1755 1.2616 1.5142 2.9073 1.2632 1.2754 1.3685 1.3228 1.4743 1.4425 1.2428 1.6911 1.3674 1.0485 1.1357 1.3068 1.1569 1.1984 1.3237 1.4007 1.3829 1.5629 1.5368 1.5697 1.3508 4.9423 1.2171 2.2187 1.1489 1.0822 1.0825 1.7573 1.0970 1.0857 1.0718 1.0802 1.0425 1.0912 1.1003 1.2449 1.0950 1.0925 1.8279 5.9646 6.7550 5.9003 1.0700 1.0588 1.0554 1.0605 1.0597 1.0368 1.0619 1.0670 1.0629 1.0966 1.0590 1.0614 1.0993 1.0642 1.1044 1.1052 1.1011 1.1036 1.0897 1.1027 1.1007 1.0992 1.1001 1.1038 1.1044 1.0860 1.0900 1.0945 1.0982 1.0804 0.0000 0.0004 0.0015 0.0036 0.0034 0.0034 0.0069 0.0065 0.0079 0.0095 0.0191 0.0255 0.0252 0.0214 0.0509 0.0400 0.0941 0.0737 0.0350 0.0900 0.1582 0.1727 0.1810 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1.2926 0.2693 0.0680 0.8940 2.3572 2.5316 0.0473 1.0133 0.8381 1.9751 7.0698 6.0523 0.8836 9.0544 2.3967 3.0847 7.0687 8.2235 0.6724 6.6710 7.2663 1.8266 8.2247 6.1668 3.9466 29.9787 69.9746 11.2747 3.8752 6.9138 73.1238 4.6357 31.0788 2.4872 6.9767 1.1438 9.5541 4.9594 0.1509 13.2243 5.3728 1.7322 1.3775 40.7293 11.2574 2.0931 26.7717 7.5734 1.2651 5.6613 2.2990 31.1858 3.3673 18.1801 8.7742 70.0113 3.4379 0.5869 6.3616 61.3042 5.3053 4.2585 4.1143 6.7657 8.8007 19.9547 16.1463 10.4411 124.5755 4.3275 4.8997 22.5342 4.9277 4.9615 10.9130 2.6181 100.3625 9.9110 0.2172 1.7978 5.2102 5.7189 0.8815 1.3094 2.9182 6.1099 0.6485 3.6346 0.6745 4.3501 10.2554 13.4818 15.9201 32.8188 9.5713 3.4224 84.8326 8.0715 12.5626 2.1417 10.6590 11.8730 3.8502 1.4381 16.2061 5.1069 22.4852 266.2489 38.6564 84.8322 129.3999 65.6523 9.4424 31.8724 2.7583 67.8993 30.7648 59.3831 57.4069 39.0806 3.0744 41.7540 48.6522 2.2344 53.1896 26.6855 26.1024 25.9116 96.6902 5.4477 2.5087 99.5500 47.3415 21.3196 31.3109 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