Gaussian 09 GINC-KIMIK2121 CBGUSER 000010158 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.22049999999973 0 1 AuxInfo=1/0/N:27,28,25,13,14,18,20,16,23,24,26,21,17,12,22,19,11,15,10,9,8,6,7,5,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:50OOOOO1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s10;s1s11;s8;s8;s4s11;s12;s15;s16s17;s2s5;s17;s3s6;s4s7;s20s22;s19;s21;s24;s26;s26;s9;s10;s13;s13;s13;s14;s14;s14;s16;s18;s20;s23;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32460.inp" -scrdir="/scratch/" chk=000010158.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000010158 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 16 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 25 25 25 26 26 27 27 27 28 28 28 8 12 9 19 10 21 15 22 19 21 22 9 13 14 10 29 11 30 12 15 16 31 32 33 34 35 36 17 18 37 18 20 38 24 23 39 25 23 40 26 41 42 43 44 27 28 45 46 47 48 49 50 1.4399 1.3693 1.4316 1.3617 1.4237 1.3666 1.4157 1.3903 1.2195 1.2236 1.2259 1.5461 1.5393 1.539 1.5299 1.0908 1.5047 1.0945 1.399 1.405 1.4002 1.0958 1.0949 1.0964 1.094 1.0967 1.0949 1.3944 1.3958 1.0874 1.394 1.4536 1.0872 1.4823 1.3348 1.0845 1.4987 1.4731 1.0845 1.3453 1.088 1.0929 1.0928 1.0937 1.5074 1.5031 1.0951 1.0952 1.095 1.0916 1.0947 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 15 1 1 1 9 9 13 2 2 2 8 8 10 3 3 3 9 9 11 10 10 12 1 1 11 8 8 8 31 31 32 8 8 8 34 34 35 4 4 11 12 12 18 15 15 18 16 16 17 2 2 5 17 17 23 3 3 6 4 4 7 20 20 22 19 19 26 21 21 21 42 42 43 24 24 27 26 26 26 45 45 46 26 26 26 48 48 49 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 19 21 22 9 13 14 13 14 14 8 10 29 10 29 29 9 11 30 11 30 30 12 15 15 11 16 16 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 20 20 17 38 38 5 24 24 23 39 39 6 25 25 7 23 23 22 40 40 26 41 41 42 43 44 43 44 44 27 28 28 45 46 47 46 47 47 48 49 50 49 50 50 117.2272 115.4839 115.722 122.404 111.7336 105.3067 108.5526 110.5849 112.6603 107.6571 110.3395 106.8783 105.9256 112.4472 105.348 115.7068 110.4423 108.4969 106.7056 111.3816 113.0645 106.5026 121.0627 121.1254 117.8118 124.1936 115.333 120.4642 111.2662 111.5746 110.9251 108.5949 105.8604 108.4048 112.3693 110.5765 111.4522 105.3564 108.6229 108.2013 118.1976 119.5131 122.2889 120.5705 120.2156 119.2127 118.935 119.2226 121.8421 119.9171 119.1548 120.928 126.6665 107.284 126.0438 120.4313 118.9719 120.5968 126.1396 109.8163 124.0442 122.0727 116.6027 121.3246 121.8261 120.6868 117.4871 125.4088 115.154 119.4256 109.7566 109.8032 109.3835 110.6577 108.5981 108.6103 119.709 126.3304 113.9565 110.1668 112.4627 110.3077 107.5782 108.5523 107.6411 113.5792 110.113 110.0924 108.3066 106.325 108.2277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 19 19 19 9 9 21 21 21 10 10 22 22 15 15 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 2 2 2 8 8 8 29 29 29 3 3 9 9 30 30 10 10 15 15 10 10 12 12 1 1 11 11 4 4 11 11 12 12 37 37 15 15 20 20 15 15 18 18 2 2 5 5 17 17 39 39 3 3 3 6 6 6 4 4 7 7 19 19 41 41 24 24 24 28 28 28 24 24 24 27 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 12 12 9 9 9 19 19 10 10 10 21 21 15 15 22 22 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 13 14 11 16 8 10 29 5 24 9 11 30 6 25 11 17 7 23 2 10 29 2 10 29 2 10 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 11 30 3 11 30 3 11 30 12 15 12 15 12 15 1 16 1 16 4 17 4 17 18 37 18 37 18 20 18 20 17 38 17 38 16 38 16 38 23 39 23 39 26 41 26 41 22 40 22 40 42 43 44 42 43 44 20 40 20 40 27 28 27 28 45 46 47 45 46 47 48 49 50 48 49 50 -41.6215 -161.7224 83.2174 14.8388 -166.2633 -179.3702 58.0805 -65.8343 29.9926 -149.1761 57.6523 179.9941 -65.6042 0.009 179.9769 179.9377 0.1469 179.9161 -0.1241 -64.5164 54.7045 -178.4202 52.4381 171.659 -61.4656 172.963 -67.8161 59.0592 58.2471 179.7036 -59.3202 -62.6092 58.8473 179.8235 173.9248 -64.6187 56.3575 -57.5311 59.8807 -179.7221 66.7589 -175.8293 -55.4321 -171.0503 -53.6385 66.7587 -157.5485 81.8185 -38.0672 81.2295 -39.4035 -159.2892 -39.8833 -160.5164 79.598 -108.5558 71.55 13.2128 -166.6814 136.9094 -42.9848 0.2868 -178.5575 -179.8156 1.3401 -0.6619 179.1227 179.4405 -0.7748 179.9567 0.3545 -1.101 179.2968 179.7239 -0.0954 -0.0581 -179.8773 0.2374 -179.6661 179.8435 -0.0599 0.3344 -179.7639 -179.8514 0.0504 0.0316 -179.9928 -179.7822 0.1934 -151.9162 26.8262 28.9084 -152.3492 -0.0124 179.9923 -179.9876 0.0171 61.0087 -60.8442 -179.9392 -119.0225 119.1245 0.0295 0.0571 -179.9474 -179.9827 0.0128 179.9999 0.7813 1.3068 -177.9118 121.5718 1.5723 -118.6047 -59.117 -179.1165 60.7065 12.5756 -109.0797 131.6682 -166.6818 71.6629 -47.5892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 19401 LenP2D= 59253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.27D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00224 0.00257 0.00355 0.00537 0.00698 0.00727 0.00785 0.00903 0.01029 0.01285 0.01387 0.01473 0.01630 0.01778 0.01811 0.01944 0.02010 0.02042 0.02062 0.02110 0.02115 0.02135 0.02156 0.02313 0.02473 0.02776 0.02842 0.03823 0.04322 0.04500 0.04698 0.05066 0.05340 0.05403 0.05512 0.05605 0.05639 0.05704 0.06267 0.06473 0.06936 0.06993 0.07204 0.07321 0.07449 0.07518 0.07593 0.08209 0.09031 0.12781 0.15662 0.15789 0.15837 0.15920 0.15960 0.15983 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16013 0.16021 0.16040 0.16047 0.16155 0.16233 0.16473 0.16619 0.17577 0.18930 0.19688 0.22401 0.22578 0.23220 0.23407 0.24320 0.24538 0.24672 0.24769 0.24935 0.24998 0.25029 0.25185 0.25246 0.26124 0.27195 0.28051 0.28530 0.28736 0.29351 0.30124 0.31465 0.31887 0.32268 0.32528 0.33485 0.33941 0.34082 0.34115 0.34161 0.34193 0.34222 0.34235 0.34245 0.34265 0.34277 0.34314 0.34397 0.34408 0.34451 0.34539 0.34558 0.34622 0.35018 0.35112 0.35135 0.35429 0.35453 0.35831 0.37813 0.38241 0.40284 0.40630 0.41086 0.41215 0.42095 0.42884 0.44698 0.45491 0.45552 0.46186 0.46960 0.48980 0.51891 0.53475 0.56776 0.60110 0.90221 0.93031 0.94037 RFO step: Lambda=-1.32095388D-08. 1 2 0.00142339 0.00000070 0.00000027 0.00000006 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 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 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 2.86537 2.61988 2.80485 2.69119 2.84560 2.66708 2.63827 2.77961 2.37564 2.35973 2.35222 2.92857 2.89527 2.91606 2.91434 2.08870 2.84114 2.08790 2.68003 2.67211 2.69531 2.08185 2.08505 2.08445 2.08166 2.08473 2.08778 2.69398 2.63783 2.06571 2.69669 2.72537 2.07095 2.78083 2.60861 2.07219 2.85372 2.75416 2.06472 2.59408 2.06952 2.08100 2.08938 2.07919 2.86498 2.85908 2.09300 2.08339 2.09333 2.07598 2.09415 2.09338 2.06881 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0.00069 0.00068 0.00059 0.00066 0.00074 0.00064 0.00071 -0.00081 -0.00079 -0.00081 -0.00079 -0.00089 -0.00087 0.00003 0.00014 0.00002 0.00012 -0.00006 -0.00016 -0.00005 -0.00014 0.00007 0.00009 -0.00003 -0.00001 -0.00003 -0.00004 0.00007 0.00005 -0.00005 -0.00002 -0.00007 -0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00012 -0.00013 -0.00014 -0.00015 -0.00024 -0.00015 -0.00034 -0.00025 -0.00008 0.00006 -0.00007 0.00007 -0.00032 -0.00018 -0.00008 -0.00040 -0.00026 -0.00016 0.00040 0.00027 0.00044 0.00031 0.00007 0.00005 -0.00003 -0.00005 0.00014 0.00013 0.00015 0.00016 0.00015 0.00017 -0.00033 -0.00044 -0.00043 -0.00035 -0.00046 -0.00045 2.86537 2.61996 2.80485 2.69111 2.84543 2.66722 2.63826 2.77966 2.37566 2.35971 2.35221 2.92848 2.89529 2.91606 2.91436 2.08871 2.84121 2.08792 2.68005 2.67211 2.69527 2.08184 2.08505 2.08446 2.08167 2.08474 2.08776 2.69400 2.63785 2.06571 2.69667 2.72537 2.07095 2.78085 2.60862 2.07219 2.85367 2.75415 2.06473 2.59407 2.06953 2.08099 2.08944 2.07916 2.86498 2.85909 2.09300 2.08340 2.09333 2.07598 2.09413 2.09340 2.06861 2.03520 2.01156 2.13181 1.91936 1.80904 1.87298 1.96326 1.93903 1.95356 1.92285 1.83004 1.89273 1.99208 1.90049 1.92277 1.92016 1.87951 1.86184 1.96881 1.88319 1.94754 2.12238 2.10796 2.05200 2.14934 2.01732 2.11625 1.92949 1.92432 1.91581 1.89675 1.89364 1.90329 1.95621 1.90212 1.92211 1.90647 1.88388 1.89195 2.03479 2.11031 2.13807 2.09095 2.06476 2.12746 2.05930 2.06010 2.16377 2.10959 2.09574 2.07785 2.12360 1.89237 2.26719 2.12242 2.06981 2.09095 2.14366 1.92570 2.21356 2.03137 2.00998 2.24184 2.13150 2.13236 2.01931 2.20320 1.99261 2.08735 1.94143 1.89436 1.91777 1.88367 1.93294 1.89228 2.08722 2.17985 2.01610 1.92746 1.96351 1.92766 1.89214 1.85664 1.89280 1.96214 1.91483 1.91935 1.89921 1.90984 1.85530 -0.68801 -2.79052 1.42317 0.23362 -2.93274 -1.83487 2.29737 0.24356 0.06569 -3.08136 1.62569 -2.50535 -0.41253 -0.14069 2.97738 -3.12410 0.02225 3.11361 -0.02524 -1.15172 0.90145 3.05776 0.85492 2.90809 -1.21878 3.06046 -1.16955 0.98676 0.98431 3.08202 -1.10408 -1.08819 1.00952 3.10660 2.99730 -1.18818 0.90891 -1.12903 0.98336 3.05664 0.96969 3.08207 -1.12782 -3.10261 -0.99023 1.08306 -2.73904 1.44517 -0.71421 1.43842 -0.66055 -2.81993 -0.70581 -2.80479 1.31902 -1.93721 1.24979 0.18493 -2.91126 2.30832 -0.78787 0.03889 -3.07657 3.13648 0.02102 -0.04608 3.09067 3.13913 -0.00730 -3.13649 0.01181 -0.01915 3.12915 3.12841 -0.00751 -0.00814 3.13913 0.00285 -3.13426 3.13748 0.00038 0.01039 -3.13564 -3.13725 -0.00009 -0.00273 3.13929 -3.13828 0.00375 3.13370 -0.00051 -0.01394 3.13503 -0.00169 -3.13788 3.13946 0.00327 0.57675 -1.49311 2.72357 -2.58954 1.62378 -0.44272 0.01493 -3.13173 -3.12352 0.01300 -3.13764 -0.00225 -0.00380 3.13160 2.12951 0.01284 -2.10482 -1.00645 -3.12312 1.04240 0.04794 -2.06793 2.18059 -3.09963 1.06769 -0.96698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.007219 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.627521e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 25 25 25 26 26 27 27 27 28 28 28 8 12 9 19 10 21 15 22 19 21 22 9 13 14 10 29 11 30 12 15 16 31 32 33 34 35 36 17 18 37 18 20 38 24 23 39 25 23 40 26 41 42 43 44 27 28 45 46 47 48 49 50 1.5163 1.3864 1.4843 1.4241 1.5058 1.4114 1.3961 1.4709 1.2571 1.2487 1.2447 1.5497 1.5321 1.5431 1.5422 1.1053 1.5035 1.1049 1.4182 1.414 1.4263 1.1017 1.1034 1.103 1.1016 1.1032 1.1048 1.4256 1.3959 1.0931 1.427 1.4422 1.0959 1.4716 1.3804 1.0966 1.5101 1.4574 1.0926 1.3727 1.0951 1.1012 1.1057 1.1003 1.5161 1.513 1.1076 1.1025 1.1077 1.0986 1.1082 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 15 1 1 1 9 9 13 2 2 2 8 8 10 3 3 3 9 9 11 10 10 12 1 1 11 8 8 8 31 31 32 8 8 8 34 34 35 4 4 11 12 12 18 15 15 18 16 16 17 2 2 5 17 17 23 3 3 6 4 4 7 20 20 22 19 19 26 21 21 21 42 42 43 24 24 27 26 26 26 45 45 46 26 26 26 48 48 49 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 19 21 22 9 13 14 13 14 14 8 10 29 10 29 29 9 11 30 11 30 30 12 15 15 11 16 16 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 20 20 17 38 38 5 24 24 23 39 39 6 25 25 7 23 23 22 40 40 26 41 41 42 43 44 43 44 44 27 28 28 45 46 47 46 47 47 48 49 50 49 50 50 118.534 116.6062 115.2545 122.1427 109.9768 103.6517 107.3077 112.4814 111.1011 111.9316 110.1722 104.8474 108.4452 114.1399 108.8879 110.1726 110.022 107.6831 106.6728 112.8002 107.9029 111.5889 121.6016 120.7782 117.5715 123.1533 115.5808 121.2506 110.5508 110.2548 109.7696 108.6749 108.4986 109.0502 112.0827 108.9797 110.1297 109.2336 107.9428 108.3983 116.5836 120.9126 122.5032 119.8032 118.3001 121.8955 117.9882 118.0357 123.9751 120.871 120.0773 119.0512 121.6705 108.4234 129.9053 121.6048 118.5918 119.8033 122.8245 110.3361 126.8238 116.3904 115.1643 128.445 122.1259 122.1759 115.6975 126.2339 114.1683 119.5965 111.2333 108.5481 109.8758 107.9294 110.742 108.4224 119.5889 124.8957 115.5144 110.435 112.5009 110.4474 108.4113 106.3769 108.4501 112.4223 109.7105 109.9722 108.8122 109.4301 106.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 19 19 19 9 9 21 21 21 10 10 22 22 15 15 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 2 2 2 8 8 8 29 29 29 3 3 9 9 30 30 10 10 15 15 10 10 12 12 1 1 11 11 4 4 11 11 12 12 37 37 15 15 20 20 15 15 18 18 2 2 5 5 17 17 39 39 3 3 3 6 6 6 4 4 7 7 19 19 41 41 24 24 24 28 28 28 24 24 24 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 8 8 8 12 12 9 9 9 19 19 10 10 10 21 21 15 15 22 22 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 9 13 14 11 16 8 10 29 5 24 9 11 30 6 25 11 17 7 23 2 10 29 2 10 29 2 10 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 11 30 3 11 30 3 11 30 12 15 12 15 12 15 1 16 1 16 4 17 4 17 18 37 18 37 18 20 18 20 17 38 17 38 16 38 16 38 23 39 23 39 26 41 26 41 22 40 22 40 42 43 44 42 43 44 20 40 20 40 27 28 27 28 45 46 47 45 46 47 48 49 50 48 49 -39.3541 -159.8171 81.6103 13.329 -168.0845 -105.108 131.6531 13.9752 3.7518 -176.5556 93.0681 -143.628 -23.719 -8.0336 170.6228 -179.0155 1.2519 178.431 -1.4137 -66.0025 51.6297 175.1846 48.9721 166.6043 -69.8408 175.3398 -67.0281 56.5269 56.3762 176.5643 -63.2813 -62.3746 57.8135 177.968 171.7061 -68.1058 52.0487 -64.7034 56.3257 175.1119 55.549 176.578 -64.6357 -177.7803 -56.7512 62.035 -156.9766 82.7664 -40.9608 82.3764 -37.8805 -161.6077 -40.4822 -160.7392 75.5336 -110.9477 71.6527 10.6424 -166.7571 132.3079 -45.0916 2.2265 -176.2821 179.7061 1.1975 -2.6367 177.0912 179.8618 -0.4103 -179.7116 0.6719 -1.0958 179.2877 179.2459 -0.4278 -0.4705 179.8558 0.1661 -179.5788 179.7684 0.0235 0.5937 -179.6588 -179.7536 -0.0061 -0.1498 179.8755 -179.8023 0.223 179.5614 -0.0206 -0.7796 179.6384 -0.0924 -179.7908 179.882 0.1836 33.0637 -85.5386 156.0533 -148.3467 93.051 -25.3571 0.8325 -179.4508 -178.9898 0.7269 -179.7777 -0.1315 -0.2162 179.43 122.0042 0.7284 -120.6061 -57.6742 -178.95 59.7155 2.7653 -118.4582 124.9633 -177.5756 61.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.22049999999973 AuxInfo=1/0/N:27,28,25,13,14,18,20,16,23,24,26,21,17,12,22,19,11,15,10,9,8,6,7,5,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:50OOOOO1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s10;s1s11;s8;s8;s4s11;s12;s15;s16s17;s2s5;s17;s3s6;s4s7;s20s22;s19;s21;s24;s26;s26;s9;s10;s13;s13;s13;s14;s14;s14;s16;s18;s20;s23;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947220 0.000000 3.781736 3.605807 0.000000 4.864288 4.774440 3.068998 0.000000 5.033885 2.307535 3.811018 4.905573 0.000000 5.083135 3.604041 2.310248 4.748424 2.707319 0.000000 7.153960 6.791843 4.873362 2.290329 6.354591 6.158672 0.000000 1.439887 2.445088 3.176777 5.108742 4.282918 3.988189 7.346335 0.000000 2.472330 1.431563 2.426783 4.344851 2.785482 2.783105 6.446747 1.546106 0.000000 2.949058 2.379479 1.423726 2.852017 3.036629 2.722122 4.945681 2.556872 1.529946 0.000000 2.446443 3.084559 2.377088 2.420247 4.263658 4.200253 4.710572 2.834429 2.506711 1.504735 0.000000 1.369253 3.279601 3.385553 3.689118 5.053768 5.106487 5.952624 2.398373 2.809674 2.528589 1.398987 0.000000 2.369193 2.863880 4.570007 6.547231 4.782552 4.830046 8.776995 1.539340 2.536453 3.904531 4.258897 3.637881 0.000000 2.419081 3.815032 3.070571 5.467980 5.239075 4.089046 7.600828 1.539003 2.567573 3.148940 3.438923 3.118461 2.485007 0.000000 3.690083 4.253963 3.072180 1.415657 5.053535 5.016569 3.581885 4.229559 3.819416 2.534509 1.404957 2.401077 5.654119 4.680409 0.000000 2.340139 4.508966 4.577302 4.180436 6.308825 6.455935 6.264215 3.645691 4.199511 3.814910 2.429852 1.400239 4.698973 4.212142 2.764798 0.000000 4.168699 5.274766 4.353395 2.427606 6.316342 6.386726 4.073726 5.056246 4.943925 3.828347 2.451785 2.803210 6.402995 5.479243 1.394392 2.415017 0.000000 3.635795 5.372840 4.970614 3.696474 6.855309 7.002834 5.467469 4.814724 5.089913 4.324133 2.819525 2.428371 5.994295 5.278859 2.401748 1.395798 1.393990 0.000000 4.212984 1.361670 3.935255 4.743927 1.219542 3.449150 6.444815 3.701812 2.362400 2.794815 3.709854 4.274169 4.141166 4.922108 4.592350 5.452273 5.716909 6.078595 0.000000 5.622268 6.531962 5.357750 2.801661 7.288807 7.357127 3.560675 6.474249 6.244105 4.988423 3.765869 4.256273 7.842384 6.825826 2.456882 3.760154 1.453580 2.488805 6.786676 0.000000 4.754589 3.982966 1.366607 4.098646 3.566866 1.223621 5.556179 3.808498 2.861965 2.362938 3.645152 4.602896 4.935387 3.601299 4.348969 5.871999 5.675377 6.324352 4.071857 6.608971 0.000000 6.120989 6.087665 4.331359 1.390272 6.055163 5.934386 1.225885 6.470177 5.731437 4.238688 3.714279 4.859042 7.913109 6.772152 2.458931 5.067413 2.847870 4.241585 5.942163 2.454680 5.264309 0.000000 6.400425 6.850771 5.343745 2.436589 7.179724 7.172970 2.355922 7.035106 6.547289 5.135724 4.215723 5.043896 8.460026 7.345365 2.811191 4.835767 2.420765 3.696165 6.872183 1.334809 6.442730 1.473072 0.000000 4.800160 2.291431 5.087109 5.110773 2.410758 4.863034 6.655026 4.671856 3.558272 3.798176 4.277604 4.719202 5.010542 6.043058 4.914032 5.631162 5.809989 6.121959 1.482280 6.758581 5.408167 6.129168 6.884935 0.000000 5.816013 5.447152 2.345686 4.835376 4.987282 2.407591 5.940557 4.894741 4.230991 3.669174 4.706346 5.624744 6.018561 4.253252 5.209208 6.776202 6.431704 7.126298 5.565633 7.217854 1.498667 5.792878 6.955244 6.892817 0.000000 6.132871 3.538002 6.216185 6.059022 3.026229 5.696928 7.287123 5.965134 4.800921 5.012470 5.546439 6.043553 6.181564 7.323244 6.042816 6.893909 6.906268 7.290133 2.513515 7.707475 6.383528 6.922298 7.710132 1.345293 7.838209 0.000000 6.947569 4.702848 7.421029 6.789261 4.505369 7.134408 7.860905 7.029800 6.017838 6.143593 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4.928490 5.038282 4.603578 6.164735 5.739119 5.905658 6.537510 6.585741 2.164350 7.577470 6.293618 7.264395 7.884706 1.095145 7.801543 2.137448 2.687267 3.540281 4.346081 4.122881 3.782587 4.850679 5.533266 6.547553 6.833083 6.473854 6.290347 7.417989 8.323267 8.811453 0.000000 5.991562 6.012923 2.507067 4.749418 6.419764 3.295632 5.662422 5.210770 4.696987 4.005575 4.779174 5.696814 6.479283 4.379689 5.142158 6.759864 6.288698 7.005968 6.700149 6.962948 2.167416 5.622281 6.687618 7.999181 1.101218 9.062336 10.367732 9.250164 4.359568 4.419791 7.234066 6.403087 7.005825 3.591144 5.203773 4.153989 7.560392 7.967633 7.928028 7.466082 8.217942 0.000000 6.650672 6.321096 2.857921 3.920763 6.978748 3.003814 4.196105 6.088158 5.258353 4.157618 4.830746 6.035725 7.459915 5.592317 4.756774 6.987231 5.899180 6.921900 7.057040 6.263048 2.136629 4.452709 5.667765 8.159956 1.105653 9.214804 10.376126 9.539644 5.074533 4.196642 8.030307 7.479330 8.112138 4.724846 6.487681 5.553622 7.941701 7.851877 7.269283 6.302415 8.251447 1.784599 0.000000 7.079532 6.321286 3.311197 5.226364 6.350855 2.670430 5.677293 6.157587 5.252728 4.590950 5.665204 6.781659 7.302437 5.627229 5.953509 7.944085 7.237811 8.132304 6.729787 7.790935 2.149608 5.972168 7.264903 7.931038 1.100259 8.819332 10.099478 8.862774 4.703698 4.594677 7.933290 7.057246 8.010307 5.009931 6.585336 5.246103 8.819053 9.138514 8.831555 7.955815 8.257160 1.811484 1.789391 0.000000 8.212049 5.519933 8.724079 8.954042 5.141423 7.725385 10.147221 7.840592 6.888385 7.526601 8.217144 8.487860 7.487319 9.227056 8.893510 9.357917 9.747383 9.940499 4.557405 10.595257 8.691312 9.903946 10.663807 3.236481 10.140357 2.167429 1.107569 2.819803 6.952143 6.895252 6.671972 7.368684 8.415833 9.671784 9.948541 9.272797 9.728273 10.730424 11.349346 11.450416 3.471682 10.740485 10.626774 10.292643 0.000000 7.033668 4.701812 8.141657 8.115035 5.017091 7.591772 9.515131 6.947173 6.176133 6.777438 7.184188 7.268708 6.621888 8.436900 7.839957 7.969046 8.516841 8.553421 4.092094 9.402006 8.380684 9.079199 9.647888 2.621710 9.884071 2.189358 1.102483 3.519847 6.509965 6.262498 5.683074 6.753801 7.471089 8.872823 9.059091 8.678300 8.257673 9.260452 10.061244 10.462300 2.338232 10.394524 10.310088 10.224805 1.792623 0.000000 7.832980 5.513636 9.070355 9.513268 5.138311 8.450512 11.007075 7.535220 6.904194 7.795393 8.356868 8.333108 6.882695 8.975241 9.197742 9.126743 9.947611 9.888276 4.553002 10.943101 9.261069 10.587872 11.224375 3.228758 10.735030 2.167717 1.107742 2.835326 7.045327 7.387723 5.956740 6.808304 7.664422 9.578038 9.534403 9.060525 9.302689 10.622600 11.624785 12.087069 3.460411 11.182113 11.302596 10.974836 1.773601 1.793202 0.000000 6.718568 4.122032 6.864824 8.379591 2.228205 5.965043 9.918957 5.727499 4.923961 6.054422 7.162843 7.394148 5.155856 6.775715 8.252905 8.621848 9.388085 9.524897 2.699625 10.514886 6.768863 9.656975 10.630450 2.720033 8.058555 2.182618 3.515967 1.098561 4.480251 5.782181 4.768239 4.547582 6.096712 7.410263 7.503850 6.447914 8.965261 10.497494 11.415435 11.588247 3.808190 8.433699 8.860861 8.074031 3.839034 4.358260 3.830212 0.000000 8.023342 5.191268 7.969622 9.032092 3.733655 6.729518 10.300355 7.189600 6.203124 7.086212 8.154251 8.514781 6.742135 8.324111 9.058869 9.667056 10.167320 10.419245 3.842161 11.152347 7.723325 10.157463 11.148645 3.258096 9.038217 2.155933 2.834687 1.108175 5.854045 6.570470 6.218070 6.251897 7.711704 8.853276 9.106084 8.064213 10.074381 11.359446 12.045311 12.020253 4.158872 9.578274 9.727852 8.987304 2.641713 3.835115 3.216144 1.794444 0.000000 7.721030 5.261094 8.434436 9.663004 3.803978 7.624415 11.217271 6.945008 6.306773 7.454702 8.378439 8.445030 6.149186 8.137850 9.437443 9.525091 10.437858 10.448799 3.907645 11.558588 8.440950 10.897848 11.758799 3.295392 9.784045 2.158967 2.794838 1.107771 6.050598 7.161566 5.522223 5.665679 6.968281 8.845151 8.745483 7.912386 9.744619 11.335216 12.379564 12.698701 4.190959 10.159269 10.544142 9.840181 3.122975 3.817114 2.615242 1.801012 1.773227 0.000000 0.2329331 0.1102089 0.1067544 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= 315 315 315 315 315 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18824 LenP2D= 57095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.45D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1337.66417473885 -1337.34224199936 0.321932739485 -1337.93021644097 -0.587974441607 -1338.14215501490 -0.211938573932 -1338.28132418093 -0.139169166033 -1338.29511269666 -0.013788515730 -1338.29703335778 -0.001920661114 -1338.29763734523 -0.000603987455 -1338.29767802901 -0.000040683781 -1338.29768438985 -0.000006360839 -1338.29772776698 -0.000043377127 -1338.29772851099 -0.000000744012 -1338.29772844645 0.000000064545 -1338.29772913711 -0.000000690667 -1338.29772918196 -0.000000044845 -1338.29772918339 -0.000000001433 -1338.29772918415 -0.000000000757 -1338.29772918430 -0.000000000146 -1338.29772918 18 1.333939749866e+03 -8.698057385011e+03 3.240707189726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539589. IVT= 338114 IEndB= 338114 NGot= 2818572288 MDV= 1432196600 LenX= 1432196600 LenY= 1432091183 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.75392805e-01 -7.06714810e-01 -2.10832946e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 6 6 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 -0.005578648 0.002484789 -0.019645143 -0.009859946 -0.012263300 -0.035792658 -0.024815688 -0.015175277 0.006478702 0.026312820 -0.019098476 -0.004526032 0.012100035 -0.008448364 0.044240263 0.031876162 0.010662251 0.002671544 0.012085599 0.009282960 0.036313316 0.027291247 -0.017648920 0.006319399 0.000979929 -0.024242783 -0.002870002 -0.002235373 0.015643359 -0.017419250 0.003138745 -0.000566371 0.013676002 -0.005802948 0.001374013 -0.006562727 0.001535885 0.006419957 -0.006562247 -0.008514129 0.001336216 0.003917368 0.005948216 0.003340641 0.014418042 -0.014319670 0.003536519 -0.015360160 -0.023235599 0.015956518 -0.000107427 0.008722585 -0.012598603 -0.014901022 0.012946371 0.049863838 -0.034839012 0.008561368 -0.019422200 -0.027100849 -0.019156371 -0.019612891 0.032996683 -0.035327157 0.012514547 -0.024879395 0.000475559 0.011388866 0.024360202 -0.005969224 -0.013999494 -0.001030656 0.002191765 -0.002260024 0.005965852 0.010907877 0.017873384 0.000867705 -0.004727002 -0.002860695 -0.002350986 0.003454466 -0.008737678 -0.000350406 -0.004467474 -0.001462145 0.012830474 0.008967651 0.004349760 0.003401922 0.002390046 0.005799068 0.000836617 0.002793323 -0.001676605 0.004642781 -0.004448308 -0.004801769 -0.000545012 -0.004215754 0.003997473 0.005762821 0.003593486 -0.001939052 -0.005707690 0.003469826 -0.001546056 0.004382501 0.003538101 -0.003836131 -0.002436776 -0.004671555 0.002057493 -0.002288468 -0.004761917 0.000088522 -0.006660600 -0.001538466 0.004220176 0.006534940 -0.002204654 -0.001469548 -0.005058365 -0.007167424 -0.005039537 -0.001466709 -0.008108994 0.000096458 0.000860233 0.003278038 -0.000332703 0.002781769 0.001303254 0.007664689 0.003325933 -0.004103756 -0.001118499 -0.003728812 0.007100807 0.003294218 -0.002158648 -0.003945915 -0.004840240 0.004717133 -0.001033767 0.005234134 0.005426754 0.005246577 0.006517514 -0.003379902 0.049863838 0.012972768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1338.35571798037 -1338.35573243716 -0.000014456783 -1338.35573201773 0.000000419423 -1338.35573252061 -0.000000502878 -1338.35573253633 -0.000000015719 -1338.35573254162 -0.000000005292 -1338.35573254212 -0.000000000496 -1338.35573254222 -0.000000000101 -1338.35573254229 -0.000000000071 -1338.35573254 9 1.332100492409e+03 -8.510649894857e+03 3.148416977361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539589. IVT= 338114 IEndB= 338114 NGot= 2818572288 MDV= 1432196600 LenX= 1432196600 LenY= 1432091183 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85927 0.94656 0.92377 1.02484 1.23787 1.15769 0.21415 0.40621 0.35289 1.13241 0.85924 0.94595 0.93302 1.07563 1.10317 1.23066 0.25725 0.32302 0.43671 1.13246 0.85920 0.95258 0.91590 1.24700 1.17022 0.98313 0.45520 0.38975 0.17101 1.13239 0.85925 0.95174 0.90441 1.15187 1.17995 1.08765 0.34063 0.39957 0.25430 1.13252 0.85916 0.97371 0.86167 1.17893 1.15905 1.04261 0.36663 0.34718 0.33903 1.13254 0.85914 0.97741 0.86043 1.02716 1.05437 1.29290 0.32163 0.27410 0.43392 1.13254 0.85912 0.98018 0.85287 1.26387 1.05213 1.05531 0.41959 0.35981 0.21926 1.17456 0.81381 0.75150 0.48185 0.79696 0.88537 0.79777 -0.00309 -0.02075 0.01249 1.17440 0.81385 0.73637 0.64030 0.89971 0.74987 0.91116 0.08790 0.01642 0.13925 1.17439 0.81384 0.73581 0.67281 0.88355 0.87653 0.80732 0.02192 0.15617 0.01201 1.17418 0.81385 0.74057 0.38213 0.89428 0.85682 0.90156 -0.05175 0.18991 -0.12762 1.17443 0.81379 0.77265 0.36487 0.80743 0.79302 0.93636 -0.01475 0.14530 0.01931 1.17420 0.81424 0.72411 0.71975 0.87715 0.94185 0.91077 0.14708 0.24520 0.19393 1.17421 0.81426 0.72381 0.71097 0.93648 0.86064 0.92823 0.22856 0.14428 0.20308 1.17440 0.81358 0.76568 0.44227 0.95332 0.80929 0.77671 0.05662 0.15157 0.04233 1.17431 0.81407 0.74599 0.56355 0.89158 0.82268 0.92425 0.07555 0.22330 0.17450 1.17423 0.81394 0.74797 0.40703 0.89599 0.84701 0.90827 -0.16566 0.16435 -0.21264 1.17438 0.81401 0.75160 0.57972 0.92051 0.78434 0.90590 0.18310 0.21000 0.09393 1.17466 0.81389 0.80787 0.24088 0.77519 0.88859 0.77363 0.07251 0.06109 0.12123 1.17444 0.81396 0.75984 0.53772 0.90841 0.75682 0.92986 0.10120 0.18421 0.11020 1.17470 0.81399 0.81598 0.22022 0.76753 0.83370 0.81824 0.11327 0.06464 0.05670 1.17463 0.81388 0.80039 0.25879 0.79681 0.76143 0.88423 0.16962 0.15613 0.06944 1.17433 0.81418 0.75100 0.52599 0.90666 0.83081 0.89618 0.17034 0.23080 0.01300 1.17434 0.81404 0.74853 0.55087 0.92885 0.86234 0.84405 0.11756 0.17447 0.26499 1.17416 0.81433 0.72726 0.71946 0.93165 0.90860 0.90810 0.21513 0.18320 0.18199 1.17458 0.81403 0.77031 0.37175 0.90093 0.86144 0.74184 -0.10911 -0.05914 0.07547 1.17421 0.81431 0.72579 0.73150 0.93654 0.87985 0.91339 0.25039 0.14948 0.20258 1.17417 0.81430 0.72238 0.74542 0.87829 0.95525 0.90863 0.17231 0.24483 0.18442 0.50413 0.20227 0.50137 0.18970 0.50846 0.24346 0.50704 0.25898 0.50950 0.25938 0.50841 0.22582 0.50860 0.26061 0.50803 0.26917 0.51069 0.22992 0.51408 0.24336 0.51369 0.24107 0.50867 0.23940 0.51124 0.23084 0.50534 0.25288 0.49994 0.23356 0.50488 0.24994 0.50501 0.26327 0.51095 0.24890 0.50520 0.26541 0.50369 0.19555 0.50426 0.26829 0.50540 0.27537 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255621 -0.297052 -0.276445 -0.261751 -0.260472 -0.233611 -0.194698 0.309518 -0.169249 -0.154346 0.226053 0.187572 -0.748268 -0.724519 0.014237 -0.409772 0.419493 -0.417488 0.270462 -0.276653 0.321040 0.114645 -0.313275 -0.480023 -0.763887 0.457901 -0.778047 -0.799997 0.293595 0.308929 0.248075 0.233979 0.231114 0.265764 0.230792 0.222798 0.259394 0.242568 0.245242 0.251926 0.257920 0.241773 0.266503 0.245176 0.231725 0.240158 0.229388 0.300753 0.227450 0.219229 0.00000 2.14303969e-01 -4.46422371e-01 -2.08709793e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5447 -1.1347 -5.3049 5.4521 -141.1945 -148.5224 -169.7267 13.4017 8.4673 -14.1647 11.9534 4.6255 -16.5788 13.4017 8.4673 -14.1647 10.2359 38.7808 -36.0375 81.3749 86.7897 -105.1846 18.3135 -42.7269 -7.3247 14.1365 -8145.0055 -2933.7131 -3163.5361 -290.8924 636.2991 -415.8043 13.9192 591.0624 -106.7530 -1832.2334 -2128.9836 -1007.8625 -102.0933 117.4413 -68.3740 0 -1338.3557325 4.492E-9 9.247E-6 8.8870532,3.438911,-12.3259642,9.9638496,6.2952656,-10.5310909 C01 [X(C21H22O7)] 0.214304 -0.4464224 -2.0870979 @ 0.000016757 0.000017815 -0.000031138 0.000014659 -0.000004443 -0.000002934 0.000020286 0.000011064 -0.000036302 0.000003707 0.000007570 -0.000007400 0.000010433 0.000001328 -0.000009475 0.000004771 -0.000000359 -0.000003615 0.000000565 -0.000006428 0.000000175 0.000003850 -0.000003843 0.000036683 -0.000005718 -0.000007400 -0.000013147 -0.000013966 -0.000021515 0.000032240 -0.000004843 0.000007779 -0.000004631 -0.000034341 -0.000001581 -0.000002988 0.000002073 -0.000000127 -0.000007174 0.000009087 0.000003067 -0.000008324 0.000004067 -0.000009841 0.000012368 0.000015099 -0.000004864 0.000007771 0.000001282 0.000000409 -0.000011533 -0.000009440 0.000007428 0.000007629 -0.000026265 -0.000001035 0.000018857 -0.000001575 -0.000000757 0.000004353 -0.000014165 0.000007686 0.000020690 -0.000004283 0.000007433 0.000005653 0.000001814 0.000002055 -0.000001400 0.000011712 0.000000551 -0.000006534 0.000017340 -0.000006934 -0.000001010 -0.000004379 -0.000003206 -0.000000900 0.000003136 0.000001057 0.000002878 -0.000001671 0.000003877 0.000013055 -0.000000640 -0.000000861 0.000001211 0.000004495 0.000004012 -0.000002828 -0.000000274 -0.000003039 0.000001044 -0.000000306 -0.000002903 -0.000000611 -0.000002936 -0.000000239 -0.000002809 -0.000001452 -0.000000742 0.000001060 -0.000003438 -0.000002379 0.000000419 -0.000005544 0.000002609 0.000002107 -0.000004033 0.000001121 -0.000000622 0.000000573 0.000001044 -0.000000591 0.000000339 0.000002845 -0.000000146 0.000000100 0.000002188 0.000000919 -0.000000491 -0.000001226 -0.000001646 -0.000002672 0.000000315 -0.000000801 -0.000005403 0.000002776 -0.000000204 -0.000003756 0.000000566 -0.000001266 0.000000008 -0.000000732 0.000000840 -0.000000196 -0.000000072 -0.000000044 0.000000319 -0.000001849 0.000000666 0.000002772 -0.000004086 -0.000004732 0.000000513 -0.000000071 -0.000004145 0.000002033 -0.000006063 -0.000001667 364.22049999999973 AuxInfo=1/0/N:27,28,25,13,14,18,20,16,23,24,26,21,17,12,22,19,11,15,10,9,8,6,7,5,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:50OOOOO1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s10;s1s11;s8;s8;s4s11;s12;s15;s16s17;s2s5;s17;s3s6;s4s7;s20s22;s19;s21;s24;s26;s26;s9;s10;s13;s13;s13;s14;s14;s14;s16;s18;s20;s23;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000010158 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 364.22049999999973 0 1 AuxInfo=1/0/N:27,28,25,13,14,18,20,16,23,24,26,21,17,12,22,19,11,15,10,9,8,6,7,5,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:50OOOOO1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s10;s1s11;s8;s8;s4s11;s12;s15;s16s17;s2s5;s17;s3s6;s4s7;s20s22;s19;s21;s24;s26;s26;s9;s10;s13;s13;s13;s14;s14;s14;s16;s18;s20;s23;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7441.inp" -scrdir="/scratch/" chk=000010158-Freq.chk nprocshared=12 mem=21GB #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 000010158 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 16 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 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| 0.000329 0.000071 0.109294 0.024459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.965927e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2691.7766990271 324 760 324 102 102 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.22049999999973 AuxInfo=1/0/N:27,28,25,13,14,18,20,16,23,24,26,21,17,12,22,19,11,15,10,9,8,6,7,5,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:50OOOOO1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s10;s1s11;s8;s8;s4s11;s12;s15;s16s17;s2s5;s17;s3s6;s4s7;s20s22;s19;s21;s24;s26;s26;s9;s10;s13;s13;s13;s14;s14;s14;s16;s18;s20;s23;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.001866 0.000000 3.871683 3.706849 0.000000 4.855730 4.751102 3.031993 0.000000 4.763093 2.342744 4.746745 6.559338 0.000000 5.588678 4.023638 2.337071 3.915640 4.291147 0.000000 7.165832 6.745903 4.756484 2.310964 8.301818 4.884033 0.000000 1.516287 2.488194 3.273418 5.132347 3.629467 4.736405 7.357138 0.000000 2.511252 1.484261 2.497219 4.322559 2.761995 3.381837 6.395593 1.549731 0.000000 2.967026 2.398857 1.505826 2.809074 3.994900 2.753623 4.881916 2.595169 1.542200 0.000000 2.466557 3.123203 2.429669 2.390702 5.157413 4.099024 4.699856 2.904605 2.536895 1.503466 0.000000 1.386379 3.334818 3.473932 3.680022 5.418948 5.293866 5.975023 2.495893 2.862617 2.550757 1.418213 0.000000 2.396473 2.892166 4.686918 6.546024 3.384088 5.798298 8.766752 1.532111 2.562198 3.938699 4.296869 3.681904 0.000000 2.464249 3.855009 3.106319 5.448785 4.612340 4.907932 7.556805 1.543114 2.550441 3.155519 3.459840 3.176052 2.548457 0.000000 3.720466 4.281570 3.105342 1.396115 6.345968 4.561161 3.596096 4.312052 3.852061 2.536851 1.414021 2.422227 5.700281 4.719746 0.000000 2.379912 4.575123 4.689400 4.208649 6.744471 6.561682 6.343972 3.770566 4.276811 3.862847 2.478795 1.426297 4.760374 4.314174 2.812961 0.000000 4.220546 5.325978 4.421715 2.454871 7.527647 5.982432 4.150813 5.177273 5.010051 3.861997 2.489609 2.837029 6.475307 5.564981 1.425591 2.455412 0.000000 3.667618 5.418747 5.059112 3.735148 7.671201 6.839328 5.574784 4.928739 5.152506 4.358268 2.855918 2.441696 6.048124 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6.570325 7.565953 7.776844 5.778239 7.543180 8.573080 8.912071 9.635200 9.760877 3.108549 10.712029 7.457956 9.915289 10.833100 2.559247 8.812760 1.512962 2.561949 0.000000 3.460898 2.112542 2.606438 4.938238 2.268043 2.979803 6.816485 2.175393 1.105293 2.185339 3.462980 3.902138 2.879988 2.751765 4.694573 5.326352 5.944614 6.179974 2.497845 7.152456 3.010951 6.375448 7.326751 3.930023 4.262721 4.994616 6.381167 5.250652 0.000000 3.852699 2.450110 2.107823 2.632106 3.949647 2.309196 4.423963 3.500794 2.155623 1.104868 2.168767 3.350276 4.666453 4.199218 2.775753 4.546104 4.146024 4.850984 3.416471 5.084207 2.481175 3.990609 5.024181 4.239582 3.921683 5.455664 6.475520 6.194663 2.599609 0.000000 2.595238 2.577087 5.208780 6.666997 3.277603 6.122267 8.881299 2.178543 2.837607 4.184826 4.449460 3.792076 1.101668 3.501635 5.794188 4.762956 6.500014 6.030269 2.907972 7.904993 6.104556 8.087592 8.571702 3.638931 7.340987 4.636203 5.708360 5.209701 3.313021 4.735350 0.000000 3.383682 3.172434 4.863643 7.052113 2.847245 5.648903 9.173735 2.176060 2.797555 4.293175 4.963169 4.577215 1.103362 2.866663 6.374133 5.758650 7.292264 6.997517 3.188387 8.684367 5.564108 8.522185 9.200761 4.362369 6.616877 5.205804 6.538180 5.314617 2.677548 4.925694 1.791509 0.000000 2.644754 3.929042 5.377563 7.217477 4.435486 6.727484 9.481892 2.169634 3.512543 4.749455 4.881842 4.022939 1.103046 2.730757 6.248013 4.878295 6.857084 6.239936 4.401179 8.296981 6.408202 8.639507 9.052349 5.357573 7.377480 6.330418 7.465325 6.708415 3.849758 5.583079 1.789274 1.796832 0.000000 2.770352 4.193691 2.421062 4.695668 5.190231 4.530132 6.713393 2.207430 2.790813 2.813469 2.986889 2.981708 3.515600 1.101569 4.052696 4.063140 4.912588 4.893799 5.197873 6.143655 3.630862 6.006554 6.588678 6.481835 4.152998 7.716484 8.971358 8.154720 3.059459 3.888004 4.355738 3.872603 3.751598 0.000000 2.654405 4.650414 4.107282 6.224887 5.427389 6.004387 8.368762 2.169231 3.498671 4.118792 4.137473 3.518504 2.757503 1.103194 5.340761 4.384635 5.964666 5.531090 5.494020 7.308539 5.262398 7.559497 7.977978 6.722132 5.833619 7.876140 9.116378 8.252791 3.775024 5.188263 3.730936 3.205938 2.478787 1.797539 0.000000 3.435396 4.162622 3.323192 6.049054 4.339544 4.749331 8.025714 2.185226 2.835155 3.606108 4.262040 4.179326 2.818002 1.104803 5.513003 5.387550 6.489945 6.410004 4.724072 7.771753 4.117365 7.439482 8.166002 6.132858 4.693370 7.183471 8.569850 7.326125 2.584145 4.530413 3.851286 2.693610 3.080646 1.784345 1.790807 0.000000 2.559443 5.087455 5.551566 5.300722 7.159350 7.459067 7.430176 4.057856 4.855408 4.718630 3.451663 2.169697 4.764599 4.596763 3.905476 1.093129 3.457711 2.180794 6.392546 4.707941 6.915722 6.240886 5.911421 6.880518 7.808828 8.178529 8.835448 9.239474 5.889951 5.454462 4.725631 5.833788 4.662960 4.533204 4.423181 5.687758 0.000000 4.542801 6.420874 6.122137 4.627680 8.693150 7.911567 6.229422 5.893840 6.213757 5.454004 3.951806 3.438351 6.921372 6.298131 3.438306 2.163975 2.180872 1.095901 7.816244 2.775354 7.341957 4.987023 4.148312 8.173883 8.069256 9.492378 9.991466 10.686979 7.252029 5.922541 6.862319 7.916942 7.008395 5.837173 6.335635 7.365669 2.522768 0.000000 6.282644 7.414787 6.392654 3.918135 9.645204 7.797131 4.571662 7.340899 7.188533 5.978485 4.670240 4.930159 8.602735 7.650738 3.447813 4.160794 2.189988 2.773235 8.773560 1.096557 7.282301 3.474230 2.147717 9.091546 7.811364 10.375069 10.818084 11.574236 8.106776 6.117959 8.575909 9.458245 8.909818 6.929681 7.951382 8.590009 4.897046 2.564058 0.000000 7.549388 7.919389 6.326916 3.449577 9.903864 7.140723 2.705195 8.235120 7.657057 6.196336 5.341046 6.175151 9.625301 8.472682 3.928886 5.912771 3.467507 4.697337 9.133116 2.169260 6.758387 2.167698 1.092604 9.472293 7.089526 10.667408 11.135628 11.758281 8.364454 6.009227 9.652527 10.287601 10.141095 7.618675 9.028064 9.210851 6.862810 4.885024 2.507412 0.000000 4.811644 2.395991 5.893744 6.120634 3.359851 5.684105 7.809823 4.686227 3.878929 4.497625 4.928491 5.038283 4.603578 6.164735 5.739119 5.905658 6.537510 6.585741 2.164350 7.577470 6.293618 7.264395 7.884706 1.095145 7.801543 2.137448 2.687267 3.540281 4.346081 4.122882 3.782586 4.850679 5.533266 6.547552 6.833083 6.473854 6.290347 7.417989 8.323267 8.811453 0.000000 5.991562 6.012923 2.507068 4.749418 6.419763 3.295631 5.662422 5.210770 4.696987 4.005575 4.779175 5.696814 6.479283 4.379689 5.142159 6.759864 6.288698 7.005968 6.700148 6.962948 2.167416 5.622282 6.687618 7.999180 1.101219 9.062335 10.367731 9.250164 4.359568 4.419791 7.234066 6.403087 7.005825 3.591144 5.203773 4.153989 7.560392 7.967634 7.928029 7.466082 8.217942 0.000000 6.650672 6.321097 2.857921 3.920763 6.978748 3.003814 4.196105 6.088158 5.258353 4.157619 4.830747 6.035726 7.459916 5.592317 4.756775 6.987231 5.899180 6.921899 7.057040 6.263048 2.136629 4.452710 5.667765 8.159956 1.105653 9.214804 10.376126 9.539644 5.074533 4.196642 8.030307 7.479330 8.112139 4.724846 6.487681 5.553622 7.941702 7.851877 7.269284 6.302415 8.251447 1.784599 0.000000 7.079532 6.321287 3.311197 5.226363 6.350855 2.670430 5.677293 6.157587 5.252728 4.590951 5.665204 6.781660 7.302438 5.627230 5.953510 7.944085 7.237812 8.132304 6.729787 7.790935 2.149608 5.972169 7.264903 7.931038 1.100259 8.819332 10.099478 8.862775 4.703698 4.594677 7.933290 7.057246 8.010308 5.009931 6.585337 5.246103 8.819054 9.138515 8.831556 7.955815 8.257161 1.811484 1.789391 0.000000 8.212048 5.519933 8.724080 8.954043 5.141424 7.725385 10.147222 7.840592 6.888386 7.526602 8.217145 8.487861 7.487319 9.227057 8.893510 9.357917 9.747383 9.940499 4.557406 10.595257 8.691312 9.903946 10.663807 3.236482 10.140358 2.167430 1.107569 2.819804 6.952144 6.895253 6.671972 7.368685 8.415833 9.671784 9.948541 9.272797 9.728273 10.730425 11.349346 11.450417 3.471682 10.740486 10.626774 10.292644 0.000000 7.033667 4.701812 8.141657 8.115036 5.017092 7.591773 9.515131 6.947172 6.176133 6.777438 7.184188 7.268708 6.621887 8.436900 7.839957 7.969046 8.516841 8.553421 4.092095 9.402006 8.380684 9.079199 9.647889 2.621710 9.884071 2.189358 1.102483 3.519847 6.509965 6.262499 5.683074 6.753801 7.471089 8.872823 9.059091 8.678300 8.257673 9.260452 10.061244 10.462300 2.338232 10.394525 10.310089 10.224806 1.792623 0.000000 7.832979 5.513635 9.070354 9.513268 5.138311 8.450512 11.007074 7.535219 6.904194 7.795393 8.356868 8.333108 6.882694 8.975241 9.197741 9.126742 9.947611 9.888275 4.553002 10.943101 9.261068 10.587872 11.224375 3.228758 10.735030 2.167717 1.107741 2.835326 7.045327 7.387724 5.956740 6.808304 7.664422 9.578037 9.534402 9.060525 9.302689 10.622600 11.624785 12.087069 3.460410 11.182113 11.302596 10.974836 1.773601 1.793201 0.000000 6.718567 4.122032 6.864824 8.379591 2.228205 5.965043 9.918957 5.727498 4.923961 6.054422 7.162843 7.394149 5.155856 6.775715 8.252904 8.621848 9.388085 9.524897 2.699625 10.514886 6.768863 9.656975 10.630450 2.720033 8.058555 2.182618 3.515967 1.098561 4.480251 5.782181 4.768239 4.547582 6.096712 7.410263 7.503850 6.447914 8.965261 10.497494 11.415435 11.588247 3.808190 8.433699 8.860861 8.074032 3.839034 4.358260 3.830212 0.000000 8.023342 5.191268 7.969622 9.032093 3.733656 6.729519 10.300354 7.189599 6.203124 7.086212 8.154251 8.514782 6.742135 8.324111 9.058868 9.667055 10.167320 10.419244 3.842161 11.152347 7.723325 10.157463 11.148645 3.258096 9.038217 2.155933 2.834687 1.108175 5.854045 6.570471 6.218070 6.251898 7.711704 8.853276 9.106084 8.064213 10.074380 11.359446 12.045311 12.020253 4.158872 9.578274 9.727852 8.987304 2.641713 3.835114 3.216144 1.794444 0.000000 7.721029 5.261094 8.434436 9.663004 3.803978 7.624415 11.217270 6.945007 6.306772 7.454702 8.378439 8.445030 6.149186 8.137850 9.437443 9.525090 10.437858 10.448798 3.907646 11.558588 8.440950 10.897848 11.758799 3.295393 9.784045 2.158967 2.794838 1.107771 6.050598 7.161566 5.522223 5.665679 6.968281 8.845150 8.745482 7.912386 9.744619 11.335216 12.379564 12.698701 4.190959 10.159269 10.544142 9.840182 3.122975 3.817114 2.615242 1.801012 1.773227 0.000000 C21H22O7 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 0 364.22049999999973 AuxInfo=1/0/N:27,28,25,13,14,18,20,16,23,24,26,21,17,12,22,19,11,15,10,9,8,6,7,5,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:50OOOOO1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s10;s1s11;s8;s8;s4s11;s12;s15;s16s17;s2s5;s17;s3s6;s4s7;s20s22;s19;s21;s24;s26;s26;s9;s10;s13;s13;s13;s14;s14;s14;s16;s18;s20;s23;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2329331 0.1102089 0.1067544 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= 22578 NPrTT= 116094 LenC2= 18824 LenP2D= 57095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.45D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1337.76011864844 -1337.90238265234 -0.142264003899 -1337.87825305056 0.024129601784 -1337.46037611539 0.417876935169 -1338.33133501434 -0.870958898955 -1338.33482809172 -0.003493077374 -1338.35429938333 -0.019471291614 -1338.35568409443 -0.001384711100 -1338.35578044689 -0.000096352453 -1338.35582776956 -0.000047322675 -1338.35575647109 0.000071298471 -1338.35574712579 0.000009345298 -1338.35575822066 -0.000011094868 -1338.35575809266 0.000000127999 -1338.35575833522 -0.000000242559 -1338.35575834267 -0.000000007451 -1338.35575834355 -0.000000000883 -1338.35575834365 -0.000000000099 -1338.35575834369 -0.000000000039 -1338.35575834 19 1.332100199716e+03 -8.510648750696e+03 3.148416093610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1403541421. IVT= 339946 IEndB= 339946 NGot= 2818572288 MDV= 1432194768 LenX= 1432194768 LenY= 1432089351 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1403216304. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 6.57D+02 1.59D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 2.93D+02 2.78D+00. 150 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 1.66D+00 1.13D-01. 150 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.23D-03 2.29D-03. 108 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 1.53D-07 2.46D-05. 13 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.27D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 4.40D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 724 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.392 -9.195 264.332 28.200 -13.398 226.211 553.220 -43.937 587.403 88.810 -70.418 401.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6756.500S 2017-04-17T04:59:50.000+02:00 -18.82269 -18.80556 -18.80515 -18.80450 -18.76107 -18.76049 -18.75793 -10.03207 -10.03044 -10.02926 -9.99201 -9.98792 -9.98561 -9.97609 -9.97321 -9.94592 -9.94590 -9.93692 -9.93282 -9.93270 -9.92998 -9.92105 -9.91469 -9.90547 -9.90535 -9.89666 -9.89317 -9.89211 -1.01320 -1.00772 -1.00304 -0.98336 -0.94786 -0.93238 -0.92791 -0.80506 -0.76638 -0.76336 -0.75370 -0.72409 -0.69816 -0.68487 -0.67730 -0.65277 -0.63672 -0.63494 -0.60998 -0.60110 -0.59676 -0.57177 -0.55328 -0.53142 -0.51849 -0.49716 -0.48383 -0.47646 -0.47046 -0.45571 -0.45105 -0.44257 -0.42891 -0.42322 -0.41611 -0.41388 -0.41190 -0.40787 -0.40402 -0.40111 -0.39821 -0.39540 -0.38786 -0.38123 -0.37705 -0.37160 -0.36618 -0.36170 -0.35535 -0.35374 -0.35117 -0.35011 -0.34762 -0.34422 -0.33843 -0.33204 -0.32793 -0.32492 -0.32313 -0.31684 -0.31321 -0.31098 -0.30438 -0.30017 -0.28594 -0.26787 -0.25891 -0.24994 -0.23626 -0.23579 -0.23215 -0.23045 -0.22089 -0.20341 -0.10173 -0.08656 -0.05989 -0.04490 -0.03672 0.02083 0.02687 0.03164 0.04141 0.05674 0.08022 0.08473 0.08582 0.09200 0.09681 0.10034 0.10509 0.10695 0.11419 0.11854 0.12432 0.12839 0.13069 0.13199 0.13721 0.14195 0.14275 0.14588 0.14871 0.15216 0.15561 0.15702 0.15800 0.16450 0.16890 0.17422 0.17657 0.17948 0.18334 0.18573 0.19191 0.19746 0.19908 0.20209 0.20975 0.21385 0.21469 0.22588 0.22670 0.22829 0.23304 0.23701 0.24035 0.24454 0.25491 0.25739 0.26187 0.26854 0.27332 0.27616 0.27906 0.28292 0.28423 0.29645 0.30251 0.30698 0.31046 0.31750 0.31923 0.32451 0.32898 0.33344 0.34220 0.34817 0.34996 0.35670 0.35799 0.36012 0.36209 0.36525 0.36831 0.37203 0.37837 0.38722 0.38724 0.39439 0.40459 0.40812 0.41679 0.42344 0.42464 0.43113 0.43860 0.45009 0.45645 0.45948 0.46204 0.46374 0.47289 0.47910 0.48726 0.49175 0.49813 0.51032 0.51864 0.52569 0.53568 0.54360 0.54790 0.56346 0.57573 0.58005 0.58491 0.59068 0.61516 0.62478 0.63551 0.64584 0.65440 0.66842 0.68063 0.69596 0.70440 0.71167 0.73062 0.74465 0.75062 0.75499 0.76094 0.77111 0.78976 0.80825 0.82858 0.83976 0.84501 0.85282 0.85566 0.86983 0.87177 0.87827 0.90364 0.90765 0.91994 0.92556 0.93595 0.94422 0.95410 0.96172 0.96680 0.97138 0.98247 0.99188 1.00034 1.00573 1.01627 1.02647 1.02895 1.05856 1.07283 1.08282 1.09068 1.09482 1.10311 1.10621 1.11819 1.12720 1.13646 1.15294 1.15657 1.16324 1.17243 1.18711 1.19368 1.20336 1.21919 1.22719 1.25320 1.27540 1.29659 1.31875 1.32727 1.35583 1.37488 1.38043 1.40907 1.43360 1.47937 1.65770 1.68970 1.71977 1.75213 1.79006 1.83270 1.87327 22.28512 22.33184 22.38178 22.42712 22.49370 22.50460 22.50815 22.55889 22.58527 22.59411 22.60729 22.61237 22.63796 22.63895 22.64503 22.64576 22.67340 22.70964 22.71668 22.73537 22.79492 41.51316 41.52745 41.53495 41.54423 41.55367 41.56482 41.58843 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255710 -0.297237 -0.276363 -0.261552 -0.260588 -0.233540 -0.194652 0.309253 -0.168991 -0.154358 0.225905 0.187938 -0.748205 -0.724636 0.013901 -0.409766 0.419420 -0.417369 0.270822 -0.276673 0.320840 0.114543 -0.313231 -0.480212 -0.763813 0.457858 -0.777927 -0.800077 0.293616 0.308928 0.248097 0.233984 0.231117 0.265744 0.230813 0.222814 0.259385 0.242565 0.245234 0.251936 0.258039 0.241787 0.266492 0.245175 0.231696 0.240147 0.229354 0.300776 0.227474 0.219246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.255710 -0.297237 -0.276363 -0.261552 -0.260588 -0.233540 -0.194652 0.309253 0.124626 0.154570 0.225905 0.187938 -0.035006 -0.005265 0.013901 -0.150381 0.419420 -0.174804 0.270822 -0.031439 0.320840 0.114543 -0.061296 -0.222173 -0.010360 0.457858 -0.076730 -0.052581 0.00000 4.51119604e-01 -2.09044554e+00 1.63307023e-01 3.26392377e+02 -9.19526977e+00 2.64331733e+02 2.82004627e+01 -1.33983563e+01 2.26211278e+02 -5.6989 -4.2356 0.0006 0.0007 0.0009 6.6559 17.7444 23.3923 28.6971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7248 23.3075 28.4173 33.6025 39.1440 46.7302 64.2503 71.2086 77.7780 80.4368 94.1302 119.4566 123.3796 134.8312 146.2968 155.8646 184.8521 198.7752 200.8010 213.4654 223.1326 249.6241 257.5676 267.6787 282.4845 301.7324 309.6978 330.5240 341.5307 367.5864 384.2476 396.5350 417.9709 428.3432 440.1787 456.1948 464.9992 478.8135 506.7527 522.3081 536.5152 555.7066 582.2113 582.8638 614.8409 620.8213 641.3421 671.2519 682.4357 686.5660 706.1958 730.0565 738.5630 761.4170 806.4665 809.4176 825.6048 831.0767 846.5202 858.0325 870.2867 891.2069 901.6351 907.7773 935.1632 943.7020 951.6504 954.5873 961.1353 972.6124 984.2435 986.0496 990.8740 1011.9960 1041.6175 1045.4231 1049.2399 1055.0282 1087.3396 1096.6882 1113.9624 1142.0724 1159.2170 1183.7177 1198.6420 1202.4348 1229.3166 1236.9113 1247.0813 1252.9643 1268.6421 1291.3602 1303.1682 1324.6905 1354.8711 1365.5700 1382.4902 1385.1348 1389.6182 1396.3024 1397.5964 1402.2751 1407.3705 1440.3013 1450.7808 1451.5354 1452.5441 1453.5561 1455.1328 1465.3163 1467.1111 1473.6159 1479.5018 1485.1889 1489.5657 1558.8882 1610.2325 1613.7813 1623.1271 1657.7488 1658.3128 1692.3732 2967.8614 2972.9486 2997.2035 3004.1216 3005.3167 3038.0883 3043.5021 3045.4354 3046.1572 3092.5331 3095.5172 3099.1554 3104.7827 3112.5888 3114.4773 3129.2385 3133.3261 3138.8810 3139.3418 3148.5050 3178.1941 3188.5268 5.7320 3.2696 2.1923 2.2279 3.5704 3.6968 3.5777 4.8818 1.3190 2.2261 5.6266 4.9170 4.3360 4.8120 1.4889 5.1032 1.2864 2.3281 5.3909 3.4930 1.4346 3.0751 2.6574 4.3656 5.5005 3.8328 5.2041 3.5206 6.6310 3.4829 3.7102 4.0283 3.8056 6.3900 3.1872 4.3819 2.3654 4.1302 4.3884 5.5534 4.9606 3.5508 4.6155 5.1285 6.0436 4.6384 5.9066 6.5751 4.0658 4.1184 7.4950 5.8947 7.3386 6.4237 2.8115 1.9303 6.6354 4.1850 1.5847 5.9051 1.4604 3.8531 3.8375 4.0505 2.7249 1.7956 1.6214 1.3292 3.3085 4.2527 1.2340 1.3437 1.9592 1.4567 1.6692 3.1917 2.8560 2.1899 1.7451 1.7560 1.9272 2.4139 1.3629 3.2115 1.7888 3.3707 1.7441 3.2073 1.8735 1.8420 3.7612 2.4491 1.3255 1.3836 1.5827 1.4758 1.2363 1.2200 1.3587 1.9083 1.2172 1.2126 7.5577 6.2690 1.0703 1.0532 1.0550 1.0564 1.0502 1.0521 1.1068 1.0669 3.6796 1.0469 1.0565 8.8595 7.1493 8.0697 9.5849 8.1317 6.6786 10.8515 1.0386 1.0389 1.0360 1.0358 1.0379 1.0956 1.0835 1.0954 1.0845 1.0990 1.0991 1.0944 1.1003 1.1006 1.1002 1.0971 1.0907 1.0898 1.1024 1.0907 1.0955 1.0952 0.0011 0.0010 0.0010 0.0015 0.0032 0.0048 0.0087 0.0146 0.0047 0.0085 0.0294 0.0413 0.0389 0.0515 0.0188 0.0730 0.0259 0.0542 0.1281 0.0938 0.0421 0.1129 0.1039 0.1843 0.2586 0.2056 0.2941 0.2266 0.4557 0.2773 0.3228 0.3732 0.3917 0.6908 0.3638 0.5373 0.3013 0.5579 0.6640 0.8926 0.8413 0.6461 0.9218 1.0265 1.3461 1.0533 1.4314 1.7455 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