Gaussian 09 GINC-KIMIK2032 CBGUSER 000240409 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/rA:47NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12414.inp" -scrdir="/scratch/" chk=000240409.chk nprocshared=4 mem=7GB #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 000240409 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 14 14 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 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 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 2 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 3 4 7 5 6 8 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 15 30 31 15 32 33 16 34 35 16 36 37 17 38 39 17 40 41 42 43 44 45 46 47 1.5016 1.5008 1.5018 1.5008 1.5016 1.5018 1.5382 1.1109 1.1116 1.5377 1.1123 1.1111 1.5377 1.1123 1.1111 1.5382 1.1109 1.1116 1.5388 1.1121 1.1105 1.5388 1.1105 1.1121 1.5337 1.1044 1.1088 1.5337 1.1087 1.1044 1.5337 1.1044 1.1087 1.5337 1.1088 1.1044 1.5333 1.1089 1.1072 1.5333 1.1072 1.1089 1.1061 1.1053 1.1061 1.1053 1.1072 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 6 1 1 1 9 9 18 1 1 1 10 10 20 2 2 2 11 11 22 2 2 2 12 12 24 1 1 1 13 13 26 2 2 2 14 14 28 3 3 3 15 15 30 4 4 4 15 15 32 5 5 5 16 16 34 6 6 6 16 16 36 7 7 7 17 17 38 8 8 8 17 17 40 9 9 9 10 10 42 11 11 11 12 12 44 13 13 13 14 14 46 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 7 7 6 8 8 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 17 40 41 40 41 41 10 42 43 42 43 43 12 44 45 44 45 45 14 46 47 46 47 47 110.7866 110.3232 110.9191 110.7866 110.9191 110.3234 109.8503 112.8024 107.7159 109.8627 109.3138 107.1914 109.9212 107.6903 112.7279 109.4966 109.9208 106.9802 109.9212 107.6904 112.728 109.4965 109.9207 106.9802 109.8503 112.8024 107.716 109.8626 109.3137 107.1914 109.1412 108.5244 113.13 109.0708 110.3378 106.5282 109.1412 113.13 108.5245 110.3379 109.0707 106.5282 111.1306 109.7059 109.1909 110.604 109.5339 106.5593 111.0424 109.2373 109.7302 109.5689 110.6084 106.5415 111.0424 109.7302 109.2373 110.6085 109.5688 106.5415 111.1306 109.1909 109.7059 109.5338 110.6041 106.5592 111.1662 109.2423 110.1984 110.4946 110.228 105.351 111.1662 110.1983 109.2424 110.2279 110.4946 105.3509 109.8116 110.1981 110.1862 110.1848 110.1989 106.207 109.8116 110.1849 110.1989 110.198 110.1861 106.2069 111.1241 109.8752 109.9421 109.9421 109.8751 105.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 9 18 19 9 18 19 10 20 21 10 20 21 13 26 27 13 26 27 11 22 23 11 22 23 12 24 25 12 24 25 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 17 40 41 17 40 41 17 40 41 10 42 43 10 42 43 10 42 43 9 42 43 9 42 43 9 42 43 12 44 45 12 44 45 12 44 45 11 44 45 11 44 45 11 44 45 14 46 47 14 46 47 14 46 47 13 46 47 13 46 47 13 46 47 59.9004 -63.0306 178.8778 -176.8797 60.1893 -57.9022 -60.0039 -179.2266 63.0019 177.1209 57.8982 -59.8733 160.3253 41.5711 -76.4233 -76.532 164.7138 46.7194 -60.0038 -179.2265 63.0019 177.1207 57.8981 -59.8735 59.9003 -63.0306 178.8777 -176.8796 60.1894 -57.9022 -76.5326 46.7188 164.7132 160.3246 -76.424 41.5704 -57.5268 179.8461 63.4091 67.1201 -55.507 -171.944 -175.518 61.8549 -54.5821 57.6431 -63.3107 -179.7667 175.7544 54.8006 -61.6555 -66.9983 172.0478 55.5918 57.6431 -179.7667 -63.3107 175.7544 -61.6554 54.8006 -66.9984 55.5918 172.0478 -57.5266 63.4092 179.8462 67.1203 -171.9439 -55.5069 -175.5179 -54.5821 61.8549 -174.6485 -52.4522 62.8371 -56.2356 65.9607 -178.75 60.4544 -177.3494 -62.0601 -174.6486 62.837 -52.4522 60.4542 -62.0601 -177.3494 -56.2357 -178.75 65.9607 55.0957 -66.4596 176.6609 177.2028 55.6474 -61.232 -65.6382 172.8064 55.9269 -55.1046 66.4587 -176.6621 65.6538 -172.783 -55.9038 -177.1851 -55.6218 61.2574 -55.1046 66.4587 -176.6622 -177.1851 -55.6219 61.2573 65.6538 -172.783 -55.9038 55.0957 -66.4597 176.6609 -65.6383 172.8063 55.9269 177.2028 55.6474 -61.232 -178.9133 59.1847 -57.0504 59.6194 -62.2825 -178.5177 -56.416 -178.3179 65.4469 -178.9132 -57.0502 59.1849 -56.4159 65.4471 -178.3178 59.6194 -178.5176 -62.2825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 10598 LenP2D= 32992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.64D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00227 0.00254 0.00325 0.00350 0.00393 0.00474 0.00488 0.00535 0.00545 0.00714 0.00738 0.01206 0.01545 0.02118 0.02128 0.02783 0.02924 0.03473 0.03480 0.03487 0.03826 0.03899 0.03958 0.04235 0.04261 0.04395 0.04402 0.04410 0.04576 0.04711 0.04781 0.04864 0.04893 0.04963 0.04985 0.05200 0.05346 0.05412 0.05538 0.05807 0.05817 0.05852 0.06028 0.06595 0.06692 0.07491 0.07868 0.07882 0.07946 0.07963 0.07965 0.08038 0.08279 0.08329 0.08335 0.08454 0.08714 0.08747 0.08897 0.09051 0.09144 0.09150 0.09365 0.09467 0.10714 0.11948 0.11971 0.12141 0.12172 0.12359 0.12528 0.12894 0.13193 0.14741 0.14942 0.15856 0.15930 0.17709 0.18922 0.19771 0.20646 0.21134 0.21469 0.21901 0.22104 0.23043 0.26153 0.26815 0.27275 0.27434 0.27761 0.28071 0.28225 0.28338 0.28591 0.28681 0.28703 0.29118 0.29641 0.30491 0.31443 0.31569 0.31925 0.32130 0.32208 0.32363 0.32384 0.32411 0.32431 0.32480 0.32480 0.32503 0.32534 0.32559 0.32691 0.32712 0.32727 0.32729 0.32739 0.32752 0.32896 0.32903 0.32903 0.32961 0.33020 0.33077 0.33098 0.33114 0.33196 0.33196 0.33198 0.33622 0.35078 0.35471 RFO step: Lambda=-5.55826559D-08. 1 2 3 0.00194695 0.00000188 0.00000000 0.00000112 0.00000007 0.00000007 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 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 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-0.00033 -0.00039 0.00009 0.00018 0.00019 -0.00001 0.00008 0.00009 0.00008 0.00016 0.00017 -0.00065 -0.00057 -0.00076 -0.00063 -0.00054 -0.00074 -0.00054 -0.00046 -0.00065 -0.00063 -0.00074 -0.00055 -0.00050 -0.00061 -0.00041 -0.00059 -0.00070 -0.00051 -0.00010 -0.00011 -0.00007 -0.00017 -0.00017 -0.00013 -0.00015 -0.00015 -0.00012 0.00017 0.00020 0.00012 0.00030 0.00033 0.00024 0.00023 0.00026 0.00018 0.00017 0.00020 0.00012 0.00023 0.00026 0.00018 0.00030 0.00033 0.00024 -0.00010 -0.00011 -0.00007 -0.00015 -0.00015 -0.00011 -0.00016 -0.00017 -0.00013 0.00019 0.00016 0.00017 0.00008 0.00005 0.00005 0.00013 0.00010 0.00010 0.00017 0.00014 0.00014 0.00010 0.00007 0.00007 0.00006 0.00003 0.00003 2.80757 2.80706 2.80651 2.80706 2.80757 2.80651 2.91464 2.12491 2.09086 2.91494 2.08721 2.12560 2.91494 2.08721 2.12560 2.91464 2.12491 2.09087 2.91636 2.09418 2.12194 2.91636 2.12195 2.09418 2.92108 2.09253 2.09246 2.92006 2.09241 2.09262 2.92006 2.09262 2.09241 2.92108 2.09246 2.09253 2.92069 2.09265 2.09375 2.92069 2.09375 2.09265 2.09806 2.09119 2.09806 2.09119 2.09887 2.09887 1.93623 1.95885 1.96541 1.93622 1.96542 1.95885 1.93946 1.94231 1.88859 1.90047 1.92015 1.87167 1.94401 1.90029 1.93060 1.91441 1.90272 1.87034 1.94401 1.90030 1.93060 1.91441 1.90272 1.87034 1.93946 1.94231 1.88859 1.90047 1.92015 1.87167 1.97872 1.87701 1.94610 1.88964 1.90858 1.85880 1.97872 1.94611 1.87700 1.90859 1.88964 1.85880 1.93249 1.91055 1.89541 1.93260 1.91098 1.88070 1.93395 1.89760 1.90830 1.91191 1.93174 1.87921 1.93395 1.90830 1.89760 1.93174 1.91191 1.87921 1.93249 1.89541 1.91055 1.91097 1.93260 1.88070 1.96405 1.88973 1.92700 1.92172 1.89865 1.85991 1.96405 1.92701 1.88972 1.89865 1.92171 1.85991 1.91895 1.90757 1.93040 1.90856 1.93050 1.86697 1.91894 1.90857 1.93051 1.90757 1.93040 1.86697 1.96606 1.90991 1.90995 1.90995 1.90991 1.85473 1.03342 -1.08771 -3.13986 -3.03409 1.12796 -0.92419 -1.02841 3.14150 1.09064 3.04271 0.92943 -1.12142 2.78085 0.69248 -1.33921 -1.30241 2.89239 0.86071 -1.02842 3.14148 1.09062 3.04270 0.92941 -1.12145 1.03343 -1.08771 -3.13985 -3.03407 1.12798 -0.92416 -1.30244 0.86069 2.89238 2.78081 -1.33923 0.69245 -0.99507 -3.13052 1.10362 1.15034 -0.98511 -3.03415 -3.08630 1.06143 -0.98761 0.98355 -1.11858 3.11736 3.08856 0.98643 -1.06081 -1.15165 3.02940 0.98216 0.98356 3.11737 -1.11857 3.08858 -1.06079 0.98645 -1.15164 0.98217 3.02942 -0.99508 1.10361 -3.13053 1.15033 -3.03417 -0.98512 -3.08631 -0.98762 1.06143 -3.12481 -0.99668 1.03330 -1.04366 1.08447 3.11445 0.97493 3.10306 -1.15014 -3.12469 1.03341 -0.99657 0.97503 -1.15005 3.10315 -1.04356 3.11454 1.08456 0.94120 -1.15386 3.07829 3.06373 0.96866 -1.08237 -1.14818 3.03994 0.98891 -0.93467 1.15980 -3.07169 1.15893 -3.02979 -0.97809 -3.05475 -0.96028 1.09141 -0.93467 1.15978 -3.07170 -3.05476 -0.96030 1.09140 1.15892 -3.02981 -0.97811 0.94121 -1.15385 3.07830 -1.14816 3.03996 0.98892 3.06374 0.96867 -1.08236 3.10269 0.97396 -1.05181 0.99279 -1.13594 3.12148 -1.03940 3.11506 1.08928 3.10265 -1.05184 0.97394 -1.03943 1.08927 3.11504 0.99276 3.12146 -1.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.007331 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.707985e-07 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 3 4 7 5 6 8 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 15 30 31 15 32 33 16 34 35 16 36 37 17 38 39 17 40 41 42 43 44 45 46 47 1.4858 1.4854 1.4851 1.4854 1.4858 1.4851 1.5424 1.1245 1.1064 1.5425 1.1045 1.1248 1.5425 1.1045 1.1248 1.5424 1.1245 1.1064 1.5433 1.1082 1.1229 1.5433 1.1229 1.1082 1.5458 1.1073 1.1073 1.5453 1.1073 1.1074 1.5453 1.1074 1.1073 1.5458 1.1073 1.1073 1.5456 1.1074 1.108 1.5456 1.108 1.1074 1.1102 1.1066 1.1102 1.1066 1.1107 1.1107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 5 5 6 1 1 1 9 9 18 1 1 1 10 10 20 2 2 2 11 11 22 2 2 2 12 12 24 1 1 1 13 13 26 2 2 2 14 14 28 3 3 3 15 15 30 4 4 4 15 15 32 5 5 5 16 16 34 6 6 6 16 16 36 7 7 7 17 17 38 8 8 8 17 17 40 9 9 9 10 10 42 11 11 11 12 12 44 13 13 13 14 14 46 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 7 7 6 8 8 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 17 40 41 40 41 41 10 42 43 42 43 43 12 44 45 44 45 45 14 46 47 46 47 47 110.9282 112.2227 112.6072 110.9278 112.6099 112.2219 111.1272 111.2865 108.2076 108.892 110.0133 107.2346 111.3859 108.8797 110.6168 109.6881 109.0132 107.1617 111.3857 108.8805 110.6171 109.6879 109.0127 107.1615 111.1269 111.2867 108.2072 108.8922 110.0134 107.2347 113.3804 107.5426 111.5059 108.2626 109.3499 106.5017 113.3815 111.5067 107.5411 109.3502 108.2616 106.5018 110.7233 109.467 108.5993 110.7341 109.4869 107.7554 110.8047 108.7223 109.3394 109.5397 110.6847 107.674 110.8045 109.3396 108.7223 110.6848 109.5395 107.6742 110.7232 108.5993 109.4671 109.4869 110.7341 107.7555 112.5198 108.2735 110.4211 110.1083 108.7793 106.569 112.52 110.4216 108.2733 108.7792 110.108 106.5689 109.9414 109.2961 110.604 109.3555 110.6114 106.9711 109.9411 109.3556 110.6116 109.2959 110.604 106.9712 112.6542 109.4303 109.4265 109.4268 109.4299 106.271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 9 18 19 9 18 19 10 20 21 10 20 21 13 26 27 13 26 27 11 22 23 11 22 23 12 24 25 12 24 25 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 17 40 41 17 40 41 17 40 41 10 42 43 10 42 43 10 42 43 9 42 43 9 42 43 9 42 43 12 44 45 12 44 45 12 44 45 11 44 45 11 44 45 11 44 45 14 46 47 14 46 47 14 46 47 13 46 47 13 46 47 13 46 59.209 -62.3304 -179.9043 -173.8617 64.5989 -52.975 -58.926 179.9891 62.4831 174.3566 53.2717 -64.2343 159.4268 39.7752 -76.6321 -74.5508 165.7976 49.3902 -58.9268 179.9881 62.4817 174.355 53.2699 -64.2365 59.2099 -62.3297 -179.9037 -173.8583 64.6022 -52.9719 -74.5539 49.3891 165.796 159.4228 -76.6342 39.7727 -57.0184 -179.376 63.2227 65.91 -56.4476 -173.8489 -176.8366 60.8058 -56.5955 56.367 -64.0676 178.6304 176.9783 56.5437 -60.7583 -65.9714 173.594 56.292 56.3676 178.6312 -64.0665 176.9797 -60.7568 56.5456 -65.9706 56.2929 173.5953 -57.0193 63.2217 -179.3769 65.9093 -173.8497 -56.4483 -176.8369 -56.5959 60.8055 -179.0008 -57.073 59.2477 -59.7612 62.1666 178.4873 55.8907 177.8186 -65.8608 -178.9956 59.2525 -57.0682 55.8938 -65.8581 177.8212 -59.7578 178.4903 62.1696 53.933 -66.1053 176.3768 175.5481 55.5098 -62.008 -65.777 174.1847 56.6669 -53.5622 66.4401 -176.0017 66.385 -173.6128 -56.0545 -175.0375 -55.0353 62.523 -53.5626 66.4393 -176.002 -175.0381 -55.0362 62.5225 66.3842 -173.6139 -56.0552 53.9335 -66.1047 176.3774 -65.7764 174.1855 56.6676 175.5486 55.5105 -62.0074 177.7597 55.7946 -60.2738 56.8781 -65.0871 178.8445 -59.5609 178.474 62.4056 177.7591 -60.2738 55.7946 -59.5608 62.4063 178.4746 56.8778 178.8449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 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2.466196 2.471469 6.953143 7.567546 0.000000 6.435505 1.485122 7.567591 6.952983 2.471511 2.466184 5.137140 0.000000 2.497659 10.064434 1.542357 2.927083 10.371792 11.303198 3.830221 8.868511 0.000000 2.501390 9.362136 2.929256 1.542527 9.839415 10.594488 3.836684 8.336229 2.531103 0.000000 9.362274 2.501390 10.594716 9.839361 1.542528 2.929254 8.336358 3.836709 11.660343 10.960884 0.000000 10.064365 2.497654 11.303197 10.371508 2.927078 1.542359 8.868464 3.830209 12.519289 11.660082 2.531100 0.000000 2.531068 5.102655 3.823515 3.158066 5.591858 6.339441 1.543271 3.948900 4.986390 4.483694 6.904241 7.538148 0.000000 5.102635 2.531090 6.339468 5.591709 3.158170 3.823508 3.948893 1.543275 7.538178 6.904123 4.483769 4.986384 2.572483 0.000000 2.952852 10.440659 2.540771 2.541736 10.877110 11.658042 4.367532 9.304241 1.545763 1.545251 12.088200 12.813582 5.379374 7.925156 0.000000 10.440729 2.952852 11.658201 10.876967 2.541733 2.540770 9.304311 4.367549 12.813765 12.088102 1.545252 1.545763 7.925224 5.379423 13.216744 0.000000 3.900223 3.900239 5.007757 4.541606 4.541740 5.007728 2.568567 2.568573 6.329406 5.958604 5.958705 6.329377 1.545562 1.545560 6.798667 6.798725 0.000000 2.164471 9.191499 1.124464 2.747947 9.716629 10.251321 2.789691 7.841512 2.183205 3.354691 11.116983 11.599092 4.288879 6.730635 2.825896 12.076074 5.295247 0.000000 2.111631 8.741194 1.106433 3.394928 9.004803 9.909153 2.642305 7.444226 2.184291 3.929487 10.410537 11.224940 3.950927 6.300129 3.501928 11.482505 4.960058 1.796067 0.000000 2.118532 7.329980 3.398862 1.104490 7.948855 8.509625 2.661617 6.341476 3.926231 2.178817 9.057387 9.563501 2.773706 4.946423 3.498125 10.089020 4.128977 3.748602 4.215130 0.000000 2.156023 8.392899 2.739160 1.124830 9.124469 9.440877 2.783425 7.212149 3.352518 2.185214 10.357580 10.641132 3.669068 5.988135 2.829738 11.279628 4.825220 2.558568 3.736460 1.793965 0.000000 7.330226 2.118544 8.509948 7.948956 1.104487 3.398861 6.341702 2.661671 9.563863 9.057546 2.178814 3.926230 4.946639 2.773855 10.089262 3.498120 4.129167 9.089434 8.279758 7.269855 8.533644 0.000000 8.393168 2.156028 9.441250 9.124565 1.124829 2.739144 7.212396 2.783497 10.641545 10.357741 2.185208 3.352501 5.988356 3.669212 11.279894 2.829720 4.825424 9.902492 9.095229 8.533626 9.578164 1.793959 0.000000 9.191512 2.164470 10.251409 9.716453 2.747936 1.124463 7.841532 2.789705 11.599191 11.116842 3.354686 2.183208 6.730661 4.288904 12.076012 2.825893 5.295271 10.460155 10.039100 9.089181 9.902201 3.748590 2.558544 0.000000 8.741013 2.111625 9.909014 9.004432 3.394922 1.106434 7.444074 2.642259 11.224789 10.410177 3.929486 2.184294 6.300013 3.950867 11.482196 3.501930 4.959942 10.038872 9.890067 8.279339 9.094732 4.215132 3.736446 1.796068 0.000000 2.103763 6.598053 2.538467 3.394004 6.978900 7.706485 1.108196 5.249358 3.986503 4.600931 8.431524 9.060201 2.163717 4.214106 4.859740 9.395872 2.792016 2.891205 2.235240 3.715386 3.687269 6.373608 7.070469 7.830000 7.672417 0.000000 2.165470 6.601836 2.892058 2.682710 7.323749 7.576152 1.122921 5.237697 4.305958 4.163947 8.717878 8.934022 2.188842 4.241397 4.648507 9.539384 2.784039 2.767691 3.213178 2.892102 2.524527 6.852312 7.577607 7.842405 7.297625 1.787733 0.000000 6.601878 2.165484 7.576265 7.323652 2.682771 2.892075 5.237736 1.122923 8.934152 8.717823 4.164009 4.305990 4.241432 2.188851 9.539398 4.648571 2.784076 7.842454 7.297846 6.852139 7.577427 2.892147 2.524637 2.767737 3.213151 5.111991 5.373467 0.000000 6.597979 2.103745 7.706453 6.978673 3.394018 2.538410 5.249307 1.108195 9.060158 8.431314 4.600917 3.986435 4.214075 2.163707 9.395708 4.859703 2.791979 7.829902 7.672496 6.373334 7.070145 3.715429 3.687307 2.891181 2.235143 5.451529 5.111900 1.787734 0.000000 3.448431 10.952999 2.177928 3.926085 11.246436 12.160545 4.634976 9.707196 1.107318 3.501051 12.575064 13.422143 5.909104 8.439510 2.197156 13.710966 7.159481 2.484315 2.521166 4.970353 4.163910 10.453869 11.443673 12.391023 12.078000 4.615436 5.014423 9.687856 9.880077 0.000000 2.760710 9.973281 2.166639 3.337878 10.133812 11.287981 4.097854 8.866613 1.107273 2.814174 11.365939 12.435726 5.014130 7.479208 2.181140 12.605141 6.411251 3.091785 2.480470 4.153715 4.037777 9.249755 10.411937 11.594738 11.309749 4.190924 4.804473 8.925052 9.186981 1.788859 0.000000 2.774134 9.238837 3.351411 2.168373 9.571266 10.552997 4.113935 8.318005 2.820048 1.107250 10.621248 11.537064 4.500116 6.818015 2.181356 11.839966 6.037710 4.049128 4.168963 2.476243 3.094284 8.709238 10.117401 11.098420 10.471297 4.814268 4.680330 8.707925 8.546627 3.842063 2.651070 0.000000 3.449842 9.819249 3.923831 2.176457 10.388200 11.003473 4.639717 8.854115 3.500485 1.107355 11.439247 12.012872 5.165912 7.443938 2.196104 12.522872 6.584759 4.159228 4.970132 2.513195 2.483582 9.644928 10.983956 11.600874 10.744211 5.508484 4.797247 9.338543 8.865311 4.357471 3.839136 1.787943 0.000000 9.819484 3.449845 11.003815 10.388246 2.176460 3.923831 8.854325 4.639758 12.013267 11.439364 1.107355 3.500484 7.444120 5.166017 12.523102 2.196106 6.584914 11.601128 10.744685 9.644854 10.983898 2.513184 2.483583 4.159226 4.970132 8.865606 9.338675 4.797328 5.508487 12.906292 11.631926 11.018492 11.974086 0.000000 9.238902 2.774124 10.553138 9.571141 2.168373 3.351401 8.318072 4.113936 11.537228 10.621166 1.107250 2.820034 6.818079 4.500156 11.839971 2.181354 6.037760 11.098478 10.471565 8.709018 10.117170 2.476251 3.094280 4.049116 4.168953 8.546770 8.707921 4.680362 4.814231 12.505018 11.228425 10.247174 11.018293 1.787945 0.000000 9.973128 2.760696 11.287883 10.133441 3.337867 2.166640 8.866495 4.097818 12.435616 11.365577 2.814163 1.107272 7.479116 5.014086 12.604847 2.181140 6.411167 11.594545 11.309802 9.249316 10.411437 4.153711 4.037758 3.091787 2.480476 9.186952 8.924855 4.804477 4.190837 13.386857 12.350758 11.228160 11.631429 3.839126 2.651046 0.000000 10.952901 3.448427 12.160513 11.246110 3.926082 2.177930 9.707123 4.634964 13.422109 12.574756 3.501049 1.107318 8.439460 5.909090 13.710735 2.197157 7.159435 12.390887 12.078132 10.453470 11.443207 4.970352 4.163895 2.484323 2.521167 9.880102 9.687693 5.014459 4.615361 14.303162 13.386939 12.504814 12.905840 4.357473 3.842050 1.788860 0.000000 2.748680 5.243427 3.985624 3.551781 5.441608 6.605288 2.163258 4.254921 4.961753 4.615135 6.699309 7.701441 1.107379 2.802350 5.489524 7.877112 2.189037 4.691452 3.967849 3.194526 4.303472 4.626592 5.830462 6.982784 6.739146 2.487466 3.094184 4.473179 4.765790 5.900524 4.745715 4.374798 5.392999 7.093946 6.608059 7.658353 8.672626 0.000000 2.799156 5.216164 4.241695 2.872101 5.837471 6.432928 2.191457 4.223193 5.231010 4.162652 7.008285 7.522284 1.107963 2.802938 5.305940 8.010216 2.172299 4.654084 4.614997 2.143605 3.377317 5.216624 6.408189 6.986853 6.296618 3.091222 2.568991 4.765438 4.369483 6.235751 5.290213 4.190964 4.644770 7.626841 6.756840 7.303489 8.429537 1.775849 0.000000 5.216165 2.799226 6.432983 5.837362 2.872273 4.241750 4.223188 2.191466 7.522363 7.008224 4.162819 5.231091 2.802935 1.107961 8.010208 5.306082 2.172295 6.986855 6.296749 5.216440 6.408016 2.143823 3.377514 4.654155 4.614996 4.369506 4.765407 2.568989 3.091217 8.429638 7.303630 6.756831 7.626723 4.644966 4.191101 5.290261 6.235826 2.577041 3.148306 0.000000 5.243374 2.748666 6.605268 5.441418 3.551821 3.985580 4.254905 2.163259 7.701406 6.699129 4.615131 4.961682 2.802342 1.107379 7.876976 5.489494 2.189031 6.982720 6.739213 4.626343 5.830205 3.194622 4.303546 4.691440 3.967773 4.765808 4.473145 3.094190 2.487470 8.672606 7.658375 6.607928 7.093697 5.393018 4.374759 4.745604 5.900446 3.109658 2.577035 1.775847 0.000000 3.385130 10.794146 2.828114 2.833016 11.351227 11.924945 4.618883 9.593282 2.180876 2.181196 12.602038 13.133239 5.770678 8.297922 1.110236 13.644823 7.076980 2.654132 3.839012 3.838878 2.662701 10.637585 11.735745 12.324669 11.656853 5.125884 4.637366 9.825437 9.562935 2.500597 3.093801 3.094053 2.497355 13.104694 12.373704 12.930305 13.976200 6.067467 5.676712 8.515201 8.241511 0.000000 3.948256 11.353680 3.505934 3.506502 11.730121 12.608697 5.403218 10.269289 2.194963 2.194606 12.891685 13.717096 6.329266 8.849202 1.106604 14.071961 7.792633 3.841177 4.350331 4.345110 3.846377 10.895289 12.157860 13.052672 12.460193 5.863614 5.741630 10.520418 10.402059 2.560149 2.507040 2.503654 2.562408 13.284002 12.601364 13.474681 14.640001 6.330734 6.213980 8.862524 8.764853 1.781690 0.000000 10.794274 3.385125 11.925176 11.351142 2.833008 2.828104 9.593399 4.618907 13.133505 12.602010 2.181198 2.180873 8.298026 5.770743 13.644903 1.110236 7.077069 12.324801 11.657238 10.637392 11.735537 3.838862 2.662675 2.654118 3.839003 9.563150 9.825467 4.637441 5.125853 13.976522 12.930682 12.373769 13.104533 2.497364 3.094053 3.093799 2.500599 8.241679 8.515245 5.676863 6.067454 14.060218 14.525323 0.000000 11.353738 3.948257 12.608845 11.729956 3.506503 3.505934 10.269350 5.403231 13.717269 12.891563 2.194609 2.194963 8.849262 6.329310 14.071940 1.106603 7.792681 13.052719 12.460497 10.895025 12.157566 4.345110 3.846360 3.841173 4.350333 10.402219 10.520388 5.741692 5.863570 14.640223 13.474971 12.601341 13.283739 2.562411 2.503659 2.507043 2.560146 8.764990 8.862517 6.214127 6.330693 14.525216 14.895340 1.781691 0.000000 4.168336 4.202428 5.026798 5.092233 4.638360 5.239348 2.780503 2.815835 6.416605 6.473650 6.148558 6.626847 2.182768 2.182720 7.113926 6.968669 1.110678 5.316921 4.742116 4.873282 5.371370 4.247064 4.664408 5.298101 5.306305 2.544317 3.071048 2.567679 3.157988 7.132946 6.475800 6.544837 7.217171 6.663887 6.407433 6.879771 7.416187 2.555641 3.091090 2.517940 3.102681 7.395641 8.112311 7.078812 8.013822 0.000000 4.202385 4.168314 5.239343 4.638180 5.092319 5.026716 2.815826 2.780501 6.626821 6.148393 6.473684 6.416502 2.182718 2.182760 6.968543 7.113910 1.110678 5.298043 5.306398 4.246845 4.664145 4.873429 5.371528 5.316903 4.741943 3.158033 2.567636 3.071093 2.544269 7.416174 6.879799 6.407322 6.663657 7.217259 6.544818 6.475638 7.132821 3.102683 2.517935 3.091082 2.555626 7.078651 8.013698 7.395661 8.112277 1.777210 0.000000 1.6501278 0.0990918 0.0985907 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= 215 215 216 217 217 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 10496 LenP2D= 32684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.66D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 215 215 215 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -697.688948538093 -697.807867773512 -0.118919235419 -698.087434451463 -0.279566677951 -698.086997546383 0.000436905080 -698.091443195745 -0.004445649362 -698.091586968611 -0.000143772866 -698.091600651821 -0.000013683211 -698.091555455016 0.000045196806 -698.091555804746 -0.000000349730 -698.091555801859 0.000000002886 -698.091555847562 -0.000000045703 -698.091555848149 -0.000000000587 -698.091555848243 -0.000000000094 -698.091555848263 -0.000000000019 -698.091555848 14 6.944099011745e+02 -4.023366818336e+03 1.429338812166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65082030e-06 -4.18102682e-01 -1.06222423e-04 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 7 7 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 0.004201223 -0.017458798 -0.008339707 -0.004200121 -0.017464493 0.008330477 -0.004512899 0.009233245 0.008683267 -0.007053073 0.009000063 0.009953641 0.007053301 0.009006107 -0.009949592 0.004513068 0.009239775 -0.008677565 0.002587638 0.014973635 0.010428394 -0.002588691 0.014980121 -0.010421013 0.002870759 -0.002494716 0.005244492 -0.001688564 0.005181743 -0.003158945 0.001688493 0.005179263 0.003161201 -0.002870100 -0.002493147 -0.005246024 0.001464277 -0.004669672 0.000873644 -0.001463971 -0.004669274 -0.000875503 0.005133630 0.003370682 0.000104651 -0.005134625 0.003370907 -0.000102833 -0.000000459 0.005278938 0.000000845 0.000730675 -0.003015366 -0.005548504 -0.000286330 0.000810340 -0.002903235 0.004148160 -0.002219049 0.000428449 0.001987583 -0.005992861 -0.002319294 -0.004148521 -0.002218932 -0.000429521 -0.001987521 -0.005994090 0.002316859 -0.000731079 -0.003018979 0.005546482 0.000286573 0.000808803 0.002903435 0.000928139 0.002977376 -0.000975513 0.001700563 -0.001687536 -0.005101433 -0.001700377 -0.001690483 0.005100887 -0.000928595 0.002976604 0.000976807 0.001657946 -0.002041089 0.000227022 -0.001627376 -0.000477600 -0.001354727 -0.000631344 -0.001850930 0.000378164 0.000194023 0.000175599 -0.002645712 -0.000194090 0.000174045 0.002645668 0.000631445 -0.001850242 -0.000378417 0.001627439 -0.000478092 0.001354330 -0.001657740 -0.002040857 -0.000227862 0.001166262 -0.002912129 0.000340143 -0.001807919 -0.001689732 -0.001518969 0.001808076 -0.001690068 0.001517844 -0.001166316 -0.002912305 -0.000341628 -0.000581007 -0.002282861 -0.001646407 0.000985838 0.000903567 0.000277721 0.000581329 -0.002284000 0.001644806 -0.000985761 0.000903647 -0.000277003 0.000389738 -0.000474008 0.002137568 -0.000389700 -0.000473151 -0.002137392 0.017464493 0.004637734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.096955901863 -698.097008118981 -0.000052217119 -698.097007994151 0.000000124830 -698.097008365175 -0.000000371024 -698.097008368449 -0.000000003274 -698.097008369807 -0.000000001358 -698.097008369858 -0.000000000051 -698.097008370 7 6.942487511020e+02 -4.008660203816e+03 1.421992859322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 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 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 -13.976046 -13.976045 -9.907513 -9.907510 -9.907369 -9.907368 -9.906124 -9.906123 -9.885757 -9.884321 -9.884321 -9.882863 -9.882863 -9.882854 -9.882853 -9.881055 -9.881048 -0.829504 -0.829247 -0.723389 -0.713188 -0.697942 -0.669442 -0.669043 -0.653571 -0.602803 -0.567540 -0.551998 -0.550569 -0.538446 -0.511525 -0.507390 -0.481066 -0.480732 -0.432781 -0.427156 -0.421881 -0.404198 -0.394700 -0.391273 -0.388711 -0.385914 -0.370689 -0.368964 -0.360782 -0.356820 -0.351228 -0.346551 -0.336686 -0.331444 -0.320296 -0.317350 -0.306677 -0.293203 -0.292915 -0.289181 -0.284929 -0.283431 -0.275767 -0.272242 -0.269322 -0.264356 -0.261693 -0.259958 -0.253694 -0.153985 -0.152645 0.082939 0.086681 0.089408 0.098771 0.099138 0.106157 0.108554 0.111342 0.113636 0.113823 0.121298 0.130714 0.131583 0.133504 0.135229 0.138383 0.145425 0.155983 0.158770 0.161847 0.163769 0.169086 0.169634 0.175525 0.182831 0.191086 0.192711 0.195201 0.198479 0.204766 0.206902 0.207594 0.208375 0.208821 0.209598 0.211230 0.214763 0.220561 0.221696 0.229028 0.233611 0.234681 0.242335 0.254695 0.255937 0.257098 0.262471 0.268829 0.277895 0.285407 0.295855 0.303069 0.306605 0.308668 0.310717 0.317524 0.330329 0.331065 0.354442 0.359681 0.360478 0.363882 0.364923 0.374116 0.374387 0.378426 0.384889 0.390130 0.409777 0.412553 0.421383 0.435689 0.438437 0.444283 0.456165 0.458183 0.477002 0.477224 0.483151 0.488223 0.497706 0.503509 0.504621 0.520406 0.534135 0.542838 0.562765 0.565172 0.579226 0.583802 0.623639 0.672052 0.712900 0.743745 0.812434 0.823695 0.849983 0.850047 0.856028 0.860776 0.864525 0.899293 0.917647 0.932942 0.945659 0.959324 0.964105 0.968473 0.989454 1.002618 1.004961 1.006159 1.013233 1.021845 1.025154 1.039557 1.051153 1.067804 1.103085 1.110294 1.110949 1.117894 1.121616 1.137549 1.145344 1.146927 1.160160 1.170493 1.171967 1.193181 1.199265 1.205703 1.209765 1.223216 1.242730 1.258983 1.284975 1.291269 1.368475 1.399285 1.414504 1.446790 1.470380 1.497280 1.599120 1.617583 22.478403 22.501911 22.540258 22.587410 22.593827 22.594366 22.609862 22.623964 22.649997 22.677324 22.677845 22.679052 22.681412 22.690535 22.696681 31.564281 31.572225 22.049056 22.049203 15.958043 15.958456 15.958421 15.958525 15.958270 15.958270 15.958332 15.958618 15.958622 15.957479 15.957489 15.957929 15.957969 15.956988 15.957773 1.686159 1.689113 1.335383 1.382107 1.429350 1.429225 1.431743 1.483433 1.508700 1.478491 1.388497 1.412659 1.496032 1.440953 1.197406 1.178108 1.194570 1.031017 1.073834 0.880754 1.074670 1.071784 1.094301 1.088772 1.007738 1.048662 1.042140 1.177525 1.194758 1.124566 1.306639 1.250639 1.161339 1.253891 1.151406 1.296309 1.152767 1.126417 1.345182 1.125625 1.201689 1.075981 1.118113 1.129479 1.389171 1.334189 1.357200 1.495521 1.651914 1.659008 1.154130 1.039875 1.166750 1.099591 1.114653 1.295452 1.238292 0.993481 1.071233 1.094995 1.204716 1.049151 0.962422 1.216778 1.163610 1.268267 1.174280 1.324664 1.036924 1.403877 1.136335 1.197405 1.205662 1.231491 1.318022 1.195548 1.421748 1.466341 1.313835 1.355789 1.253636 1.281361 1.237119 1.299868 1.312073 1.142639 1.272264 1.222398 1.190158 1.470940 1.204933 1.273293 1.454329 1.434817 1.522752 1.473560 1.658605 1.571075 1.475787 1.356121 1.273247 1.261789 1.485243 1.426969 1.323965 1.761558 1.410787 1.528538 1.611892 1.533362 1.576590 1.960205 1.963150 1.671067 1.493025 1.698193 1.401608 1.881474 2.042083 2.124938 2.161532 2.284613 2.106276 1.609917 2.164896 2.124288 2.098102 2.187520 2.511682 2.406627 2.318686 2.278922 2.402240 2.096723 2.156368 2.141774 2.244314 1.882825 1.793151 2.016466 1.928333 2.060861 1.557323 1.696966 2.348242 2.440234 2.894632 2.915184 3.027015 2.529453 2.400343 2.645023 2.755766 2.953637 3.038989 2.997355 2.994510 2.976468 3.068478 2.982769 2.447311 2.954813 3.103101 2.932801 2.959723 2.913024 2.799072 2.623466 2.611964 2.596425 2.610122 2.621561 2.618040 2.579617 2.647735 2.651459 2.674856 2.703212 2.712060 2.614614 2.749181 2.769846 2.701397 2.676725 2.705486 2.692517 2.688414 2.796998 2.814161 2.727146 2.836227 2.848401 2.929442 3.369362 3.995110 3.616345 57.408838 57.410698 57.418901 57.407778 57.412861 57.412484 57.396705 57.402438 57.401786 57.381062 57.370911 57.386671 57.379226 57.384383 57.372306 80.072405 80.072454 6.942487511020D+02 PT6276.800S 2018-01-15T15:21:26.000+01:00 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 N N 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 -0.078181 -0.078182 -0.372572 -0.353843 -0.353844 -0.372572 -0.362224 -0.362224 -0.395538 -0.404583 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0.62361 0.83641 0.87122 0.91397 0.06806 0.14154 0.19066 1.17434 0.81420 0.73108 0.62785 0.91408 0.89856 0.81377 0.12379 0.15115 0.10604 1.17434 0.81420 0.73108 0.62785 0.91408 0.89853 0.81381 0.12379 0.15111 0.10608 1.17436 0.81420 0.73196 0.62361 0.83642 0.87120 0.91397 0.06808 0.14152 0.19067 1.17436 0.81416 0.73205 0.62755 0.82049 0.86446 0.93649 0.02228 0.13795 0.21980 1.17436 0.81416 0.73205 0.62755 0.82049 0.86446 0.93649 0.02228 0.13794 0.21980 1.17429 0.81422 0.72399 0.62270 0.88248 0.89445 0.88128 0.10888 0.14610 0.14190 1.17429 0.81423 0.72393 0.62384 0.85882 0.88543 0.91462 0.06101 0.16162 0.18026 1.17429 0.81423 0.72393 0.62384 0.85882 0.88542 0.91462 0.06102 0.16160 0.18027 1.17429 0.81422 0.72399 0.62270 0.88248 0.89444 0.88129 0.10887 0.14606 0.14193 1.17430 0.81418 0.72472 0.61523 0.85359 0.88064 0.92313 0.05154 0.13857 0.22057 1.17430 0.81418 0.72472 0.61523 0.85359 0.88063 0.92313 0.05154 0.13857 0.22056 1.17431 0.81428 0.72430 0.61247 0.88336 0.89719 0.87206 0.15470 0.16236 0.10271 1.17431 0.81428 0.72430 0.61247 0.88336 0.89717 0.87208 0.15470 0.16232 0.10276 1.17430 0.81424 0.72170 0.62315 0.85897 0.87940 0.91477 0.05523 0.13894 0.17802 0.51018 0.32724 0.51773 0.27247 0.51902 0.27334 0.50976 0.32540 0.51902 0.27333 0.50976 0.32540 0.51018 0.32724 0.51773 0.27247 0.51636 0.28282 0.51144 0.31496 0.51144 0.31496 0.51636 0.28283 0.51403 0.29658 0.51211 0.28437 0.51215 0.28282 0.51403 0.29647 0.51403 0.29647 0.51215 0.28282 0.51211 0.28437 0.51403 0.29658 0.51221 0.27832 0.51571 0.28483 0.51571 0.28482 0.51221 0.27832 0.51305 0.29929 0.51572 0.27227 0.51305 0.29929 0.51572 0.27227 0.51346 0.30140 0.51346 0.30141 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 N N 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 -0.068148 -0.068154 -0.365996 -0.354865 -0.354871 -0.365998 -0.349585 -0.349576 -0.390289 -0.398055 -0.398051 -0.390285 -0.396441 -0.396439 -0.397746 -0.397747 -0.358704 0.162583 0.209797 0.207644 0.164833 0.207647 0.164833 0.162584 0.209795 0.200825 0.173603 0.173606 0.200817 0.189390 0.203521 0.205036 0.189503 0.189503 0.205035 0.203521 0.189389 0.209471 0.199462 0.199464 0.209467 0.187669 0.212010 0.187669 0.212010 0.185132 0.185129 0.00000 -1.16626068e-05 -4.00639707e-01 6.53790097e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.0183 0.0002 1.0183 -103.3953 -108.2945 -107.2305 -0.0008 -2.9526 0.0002 2.9115 -1.9878 -0.9237 -0.0008 -2.9526 0.0002 0.0048 1.2324 0.0075 -0.0017 -9.0147 0.0031 0.0042 -2.2230 0.0010 -8.3975 -13522.2032 -644.4900 -554.7713 0.1150 124.8657 0.1266 0.0252 127.3094 0.0125 -2389.5600 -2382.6392 -189.1580 0.0026 46.0476 0.0384 0 -698.0970084 9.546E-9 9.652E-6 2.1645988,-1.4778467,-0.6867521,-0.0006214,-2.195154,0.0001155 C01 [X(C15H30N2)] -0.0000117 -0.4006397 0.0000654 @ 0.000040218 -0.000013739 -0.000010099 -0.000038154 -0.000013528 0.000011374 -0.000020934 0.000007591 0.000021192 0.000006373 0.000017507 -0.000022159 -0.000004280 0.000014731 0.000021785 0.000018786 0.000008794 -0.000023222 -0.000028877 -0.000006676 -0.000010227 0.000029727 -0.000004997 0.000010997 0.000000272 0.000000153 -0.000001333 0.000002100 -0.000019646 0.000017878 -0.000002830 -0.000019694 -0.000019009 -0.000000865 -0.000000461 0.000001290 0.000002127 -0.000005484 0.000006139 -0.000005740 -0.000004238 -0.000005381 -0.000007715 0.000011552 -0.000001445 0.000008220 0.000011730 0.000001733 0.000000080 -0.000008286 -0.000000063 0.000002377 0.000004734 -0.000009572 -0.000004932 -0.000001737 0.000003740 0.000001370 0.000005840 0.000000696 -0.000001543 -0.000007949 0.000001216 0.000002061 0.000006275 -0.000001309 0.000001589 -0.000008385 -0.000001656 -0.000002290 0.000004484 0.000009497 0.000003729 -0.000001890 -0.000003897 0.000005312 -0.000000050 -0.000001094 0.000006749 0.000005891 0.000004148 -0.000006830 0.000006891 -0.000004676 -0.000004530 -0.000001524 0.000001265 -0.000001290 0.000000703 -0.000008997 -0.000002821 0.000002135 0.000003381 -0.000000332 0.000010499 -0.000006255 0.000001710 -0.000002092 -0.000003393 -0.000001453 -0.000002304 0.000003532 0.000000229 0.000010587 0.000006302 0.000003001 0.000002143 -0.000003324 0.000001141 0.000000808 0.000009014 -0.000003652 0.000002957 0.000004509 0.000006583 -0.000004342 0.000004024 -0.000008216 -0.000003332 -0.000002335 0.000003267 0.000003197 -0.000004526 0.000001424 -0.000003112 -0.000007230 -0.000002520 0.000001397 -0.000001842 -0.000001553 -0.000003196 0.000007388 0.000002525 0.000001520 0.000002165 0.000004735 -0.000002543 -0.000006170 -0.000004349 -0.000002915 0.000005948 208.17389999999995 AuxInfo=1/0/N:15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/rA:47NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000240409 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/rA:47NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21645.inp" -scrdir="/scratch/" chk=000240409-Freq.chk nprocshared=4 mem=7GB #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 000240409 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 14 14 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 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 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 2 2 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 (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| 0.000049 0.000014 0.015525 0.005848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.762452e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.3215548916 230 528 230 67 67 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 47 47 47 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 0 208.17389999999995 AuxInfo=1/0/N:15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/rA:47NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.632695 0.000000 1.485762 8.846167 0.000000 1.485435 8.060569 2.447587 0.000000 8.060739 1.485438 9.231313 8.642810 0.000000 8.846106 1.485758 10.015220 9.231059 2.447580 0.000000 1.485120 6.435517 2.466196 2.471469 6.953143 7.567546 0.000000 6.435505 1.485122 7.567591 6.952983 2.471512 2.466184 5.137140 0.000000 2.497659 10.064433 1.542357 2.927083 10.371792 11.303198 3.830221 8.868511 0.000000 2.501390 9.362135 2.929256 1.542527 9.839414 10.594488 3.836683 8.336229 2.531103 0.000000 9.362274 2.501390 10.594716 9.839361 1.542528 2.929253 8.336358 3.836709 11.660343 10.960884 0.000000 10.064365 2.497654 11.303197 10.371507 2.927078 1.542359 8.868463 3.830209 12.519288 11.660082 2.531099 0.000000 2.531068 5.102655 3.823515 3.158066 5.591858 6.339441 1.543271 3.948900 4.986390 4.483694 6.904241 7.538148 0.000000 5.102634 2.531090 6.339468 5.591709 3.158170 3.823508 3.948893 1.543275 7.538178 6.904123 4.483769 4.986384 2.572483 0.000000 2.952852 10.440659 2.540771 2.541736 10.877110 11.658042 4.367532 9.304241 1.545763 1.545251 12.088200 12.813582 5.379374 7.925156 0.000000 10.440729 2.952853 11.658201 10.876967 2.541734 2.540771 9.304312 4.367549 12.813765 12.088102 1.545252 1.545763 7.925224 5.379424 13.216744 0.000000 3.900223 3.900239 5.007757 4.541606 4.541741 5.007727 2.568567 2.568573 6.329406 5.958604 5.958705 6.329376 1.545562 1.545560 6.798668 6.798725 0.000000 2.164471 9.191498 1.124464 2.747948 9.716629 10.251320 2.789691 7.841512 2.183204 3.354691 11.116982 11.599092 4.288879 6.730634 2.825897 12.076074 5.295247 0.000000 2.111631 8.741194 1.106433 3.394928 9.004803 9.909152 2.642305 7.444226 2.184291 3.929487 10.410537 11.224940 3.950927 6.300128 3.501928 11.482505 4.960058 1.796066 0.000000 2.118533 7.329979 3.398862 1.104490 7.948855 8.509624 2.661617 6.341475 3.926231 2.178818 9.057386 9.563501 2.773706 4.946423 3.498126 10.089020 4.128977 3.748602 4.215130 0.000000 2.156023 8.392899 2.739160 1.124830 9.124469 9.440877 2.783425 7.212149 3.352517 2.185215 10.357580 10.641132 3.669068 5.988135 2.829738 11.279629 4.825220 2.558568 3.736460 1.793965 0.000000 7.330226 2.118544 8.509948 7.948956 1.104487 3.398861 6.341703 2.661671 9.563863 9.057546 2.178813 3.926229 4.946639 2.773856 10.089263 3.498121 4.129167 9.089434 8.279758 7.269855 8.533644 0.000000 8.393168 2.156028 9.441249 9.124565 1.124829 2.739144 7.212396 2.783497 10.641545 10.357740 2.185208 3.352501 5.988356 3.669211 11.279894 2.829721 4.825424 9.902491 9.095228 8.533626 9.578164 1.793959 0.000000 9.191512 2.164470 10.251409 9.716453 2.747936 1.124464 7.841532 2.789705 11.599191 11.116842 3.354686 2.183208 6.730661 4.288904 12.076012 2.825893 5.295271 10.460155 10.039100 9.089181 9.902201 3.748590 2.558545 0.000000 8.741013 2.111625 9.909014 9.004431 3.394922 1.106434 7.444073 2.642259 11.224788 10.410177 3.929486 2.184295 6.300012 3.950867 11.482195 3.501931 4.959942 10.038871 9.890067 8.279339 9.094731 4.215132 3.736446 1.796068 0.000000 2.103763 6.598052 2.538467 3.394005 6.978900 7.706484 1.108197 5.249358 3.986503 4.600932 8.431524 9.060201 2.163718 4.214105 4.859740 9.395873 2.792016 2.891205 2.235240 3.715386 3.687269 6.373608 7.070468 7.830000 7.672416 0.000000 2.165470 6.601836 2.892058 2.682710 7.323750 7.576151 1.122921 5.237697 4.305958 4.163947 8.717878 8.934022 2.188842 4.241397 4.648507 9.539384 2.784039 2.767691 3.213178 2.892103 2.524527 6.852312 7.577607 7.842405 7.297625 1.787733 0.000000 6.601878 2.165484 7.576265 7.323653 2.682772 2.892074 5.237736 1.122922 8.934152 8.717823 4.164009 4.305989 4.241432 2.188852 9.539398 4.648571 2.784076 7.842454 7.297846 6.852139 7.577428 2.892148 2.524637 2.767737 3.213151 5.111991 5.373467 0.000000 6.597979 2.103745 7.706453 6.978673 3.394019 2.538410 5.249307 1.108195 9.060157 8.431313 4.600917 3.986435 4.214075 2.163707 9.395708 4.859704 2.791979 7.829902 7.672496 6.373333 7.070145 3.715430 3.687307 2.891181 2.235142 5.451528 5.111900 1.787734 0.000000 3.448431 10.952999 2.177929 3.926086 11.246436 12.160544 4.634977 9.707197 1.107319 3.501051 12.575064 13.422143 5.909104 8.439510 2.197156 13.710966 7.159481 2.484315 2.521166 4.970353 4.163910 10.453869 11.443673 12.391023 12.078000 4.615436 5.014423 9.687856 9.880077 0.000000 2.760710 9.973280 2.166640 3.337878 10.133812 11.287980 4.097854 8.866613 1.107273 2.814173 11.365939 12.435725 5.014130 7.479207 2.181140 12.605141 6.411251 3.091785 2.480470 4.153714 4.037777 9.249755 10.411936 11.594738 11.309749 4.190924 4.804473 8.925052 9.186981 1.788860 0.000000 2.774134 9.238837 3.351412 2.168373 9.571266 10.552997 4.113936 8.318005 2.820048 1.107249 10.621248 11.537064 4.500117 6.818015 2.181356 11.839966 6.037711 4.049128 4.168963 2.476243 3.094284 8.709238 10.117401 11.098421 10.471297 4.814268 4.680330 8.707926 8.546627 3.842064 2.651070 0.000000 3.449843 9.819249 3.923831 2.176457 10.388200 11.003473 4.639718 8.854116 3.500485 1.107356 11.439247 12.012872 5.165913 7.443938 2.196104 12.522873 6.584760 4.159228 4.970132 2.513196 2.483582 9.644928 10.983956 11.600875 10.744211 5.508485 4.797247 9.338544 8.865311 4.357471 3.839136 1.787943 0.000000 9.819485 3.449845 11.003816 10.388246 2.176460 3.923831 8.854326 4.639758 12.013267 11.439364 1.107355 3.500484 7.444121 5.166018 12.523103 2.196105 6.584914 11.601128 10.744685 9.644853 10.983898 2.513184 2.483584 4.159226 4.970133 8.865606 9.338675 4.797329 5.508487 12.906292 11.631926 11.018492 11.974086 0.000000 9.238902 2.774123 10.553138 9.571141 2.168373 3.351400 8.318072 4.113936 11.537229 10.621166 1.107250 2.820033 6.818079 4.500156 11.839971 2.181354 6.037760 11.098477 10.471565 8.709018 10.117171 2.476251 3.094279 4.049116 4.168953 8.546770 8.707921 4.680362 4.814231 12.505018 11.228425 10.247174 11.018294 1.787944 0.000000 9.973128 2.760696 11.287882 10.133440 3.337867 2.166640 8.866495 4.097818 12.435616 11.365577 2.814163 1.107273 7.479116 5.014085 12.604847 2.181140 6.411167 11.594545 11.309802 9.249316 10.411436 4.153711 4.037758 3.091787 2.480476 9.186952 8.924855 4.804477 4.190837 13.386857 12.350757 11.228160 11.631429 3.839125 2.651046 0.000000 10.952901 3.448427 12.160513 11.246109 3.926082 2.177931 9.707123 4.634964 13.422108 12.574755 3.501050 1.107319 8.439460 5.909090 13.710735 2.197157 7.159435 12.390886 12.078132 10.453470 11.443207 4.970352 4.163895 2.484323 2.521168 9.880102 9.687693 5.014458 4.615361 14.303162 13.386939 12.504814 12.905840 4.357473 3.842050 1.788861 0.000000 2.748679 5.243427 3.985624 3.551781 5.441608 6.605287 2.163259 4.254921 4.961753 4.615134 6.699309 7.701441 1.107379 2.802350 5.489524 7.877112 2.189037 4.691451 3.967849 3.194526 4.303472 4.626593 5.830461 6.982784 6.739145 2.487466 3.094184 4.473179 4.765790 5.900524 4.745714 4.374798 5.393000 7.093946 6.608059 7.658353 8.672626 0.000000 2.799157 5.216164 4.241695 2.872101 5.837471 6.432928 2.191458 4.223193 5.231010 4.162652 7.008285 7.522284 1.107964 2.802938 5.305940 8.010216 2.172300 4.654084 4.614997 2.143604 3.377317 5.216624 6.408189 6.986853 6.296617 3.091222 2.568992 4.765439 4.369483 6.235751 5.290213 4.190964 4.644770 7.626841 6.756840 7.303488 8.429537 1.775849 0.000000 5.216165 2.799226 6.432983 5.837363 2.872273 4.241749 4.223188 2.191466 7.522364 7.008224 4.162819 5.231091 2.802935 1.107962 8.010208 5.306082 2.172295 6.986855 6.296749 5.216440 6.408017 2.143823 3.377513 4.654155 4.614995 4.369506 4.765407 2.568989 3.091217 8.429638 7.303630 6.756831 7.626724 4.644966 4.191101 5.290261 6.235826 2.577042 3.148306 0.000000 5.243374 2.748666 6.605268 5.441418 3.551821 3.985580 4.254905 2.163260 7.701406 6.699129 4.615131 4.961682 2.802342 1.107379 7.876976 5.489494 2.189031 6.982720 6.739213 4.626343 5.830205 3.194622 4.303546 4.691440 3.967772 4.765808 4.473146 3.094191 2.487470 8.672606 7.658374 6.607928 7.093698 5.393018 4.374759 4.745604 5.900445 3.109658 2.577035 1.775847 0.000000 3.385130 10.794145 2.828114 2.833016 11.351227 11.924944 4.618883 9.593282 2.180875 2.181197 12.602038 13.133239 5.770678 8.297921 1.110237 13.644823 7.076980 2.654132 3.839011 3.838878 2.662701 10.637585 11.735745 12.324669 11.656852 5.125884 4.637365 9.825437 9.562934 2.500598 3.093801 3.094054 2.497355 13.104694 12.373705 12.930304 13.976200 6.067467 5.676711 8.515201 8.241511 0.000000 3.948256 11.353679 3.505934 3.506502 11.730121 12.608696 5.403218 10.269289 2.194964 2.194606 12.891685 13.717096 6.329266 8.849202 1.106603 14.071961 7.792633 3.841178 4.350331 4.345110 3.846377 10.895289 12.157859 13.052673 12.460192 5.863615 5.741629 10.520418 10.402059 2.560150 2.507040 2.503654 2.562408 13.284002 12.601364 13.474681 14.640001 6.330734 6.213980 8.862524 8.764853 1.781691 0.000000 10.794274 3.385125 11.925176 11.351142 2.833008 2.828104 9.593399 4.618907 13.133505 12.602010 2.181198 2.180873 8.298026 5.770743 13.644903 1.110236 7.077069 12.324800 11.657238 10.637392 11.735537 3.838862 2.662675 2.654118 3.839003 9.563150 9.825467 4.637441 5.125854 13.976522 12.930682 12.373769 13.104533 2.497364 3.094053 3.093800 2.500600 8.241680 8.515245 5.676862 6.067454 14.060218 14.525324 0.000000 11.353738 3.948257 12.608845 11.729956 3.506503 3.505934 10.269350 5.403230 13.717268 12.891563 2.194609 2.194962 8.849262 6.329310 14.071940 1.106603 7.792681 13.052718 12.460497 10.895024 12.157566 4.345110 3.846361 3.841173 4.350334 10.402219 10.520388 5.741691 5.863570 14.640223 13.474971 12.601341 13.283739 2.562410 2.503659 2.507043 2.560146 8.764990 8.862516 6.214127 6.330692 14.525215 14.895339 1.781692 0.000000 4.168336 4.202428 5.026798 5.092234 4.638361 5.239348 2.780503 2.815835 6.416606 6.473650 6.148558 6.626847 2.182768 2.182720 7.113926 6.968669 1.110679 5.316921 4.742117 4.873282 5.371370 4.247064 4.664407 5.298101 5.306304 2.544317 3.071048 2.567679 3.157988 7.132947 6.475800 6.544838 7.217171 6.663887 6.407433 6.879771 7.416186 2.555642 3.091091 2.517940 3.102681 7.395641 8.112311 7.078812 8.013821 0.000000 4.202384 4.168315 5.239342 4.638179 5.092320 5.026716 2.815825 2.780501 6.626820 6.148392 6.473684 6.416503 2.182717 2.182760 6.968542 7.113911 1.110677 5.298043 5.306398 4.246844 4.664144 4.873429 5.371528 5.316903 4.741943 3.158033 2.567636 3.071093 2.544269 7.416173 6.879798 6.407322 6.663657 7.217260 6.544818 6.475638 7.132822 3.102682 2.517935 3.091082 2.555626 7.078650 8.013698 7.395661 8.112277 1.777210 0.000000 C15H30N2 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 0 208.17389999999995 AuxInfo=1/0/N:15,16,17,9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/rA:47NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6501276 0.0990918 0.0985907 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= 13203 NPrTT= 64708 LenC2= 10496 LenP2D= 32684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.66D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 215 215 215 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -697.704427461627 -697.819418643806 -0.114991182178 -698.091949499715 -0.272530855909 -698.091787401257 0.000162098458 -698.096511381600 -0.004723980343 -698.096649123732 -0.000137742132 -698.096661383971 -0.000012260239 -698.096994856658 -0.000333472687 -698.096995286389 -0.000000429731 -698.096995283172 0.000000003216 -698.096995323318 -0.000000040146 -698.096995323581 -0.000000000263 -698.096995323625 -0.000000000043 -698.096995323629 -0.000000000005 -698.096995324 14 6.942487999411e+02 -4.008660168374e+03 1.421992818217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 939524096 MDV= 586480706 LenX= 586480706 LenY= 586427365 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039603. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.53D+02 2.22D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 7.82D+00 3.52D-01. 141 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.92D-02 1.22D-02. 141 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.58D-06 1.41D-04. 54 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.05D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.26D-14 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 621 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.225 -0.001 152.148 2.680 0.000 150.731 272.913 0.000 256.667 0.680 -0.001 259.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3016.400S 2018-01-15T15:34:15.000+01:00 -13.97605 -13.97605 -9.90751 -9.90751 -9.90737 -9.90737 -9.90612 -9.90612 -9.88576 -9.88432 -9.88432 -9.88286 -9.88286 -9.88285 -9.88285 -9.88106 -9.88105 -0.82950 -0.82925 -0.72339 -0.71319 -0.69794 -0.66944 -0.66904 -0.65357 -0.60280 -0.56754 -0.55200 -0.55057 -0.53845 -0.51153 -0.50739 -0.48107 -0.48073 -0.43278 -0.42715 -0.42188 -0.40420 -0.39470 -0.39127 -0.38871 -0.38591 -0.37069 -0.36896 -0.36078 -0.35682 -0.35123 -0.34655 -0.33669 -0.33145 -0.32030 -0.31735 -0.30668 -0.29320 -0.29292 -0.28918 -0.28493 -0.28343 -0.27577 -0.27224 -0.26932 -0.26436 -0.26169 -0.25996 -0.25369 -0.15399 -0.15265 0.08294 0.08668 0.08941 0.09877 0.09914 0.10616 0.10855 0.11134 0.11364 0.11382 0.12130 0.13071 0.13158 0.13351 0.13523 0.13838 0.14543 0.15598 0.15877 0.16185 0.16377 0.16909 0.16964 0.17552 0.18283 0.19109 0.19271 0.19520 0.19848 0.20477 0.20690 0.20759 0.20838 0.20882 0.20960 0.21123 0.21476 0.22056 0.22170 0.22903 0.23361 0.23468 0.24233 0.25470 0.25594 0.25710 0.26247 0.26883 0.27789 0.28541 0.29585 0.30307 0.30661 0.30867 0.31072 0.31753 0.33033 0.33107 0.35445 0.35969 0.36048 0.36389 0.36493 0.37412 0.37439 0.37843 0.38490 0.39013 0.40978 0.41255 0.42139 0.43569 0.43844 0.44428 0.45617 0.45819 0.47700 0.47722 0.48315 0.48822 0.49770 0.50351 0.50462 0.52041 0.53414 0.54284 0.56277 0.56517 0.57923 0.58381 0.62364 0.67205 0.71290 0.74374 0.81243 0.82370 0.84998 0.85004 0.85603 0.86078 0.86452 0.89930 0.91765 0.93294 0.94566 0.95932 0.96411 0.96847 0.98945 1.00262 1.00496 1.00616 1.01323 1.02185 1.02515 1.03956 1.05115 1.06780 1.10308 1.11029 1.11095 1.11789 1.12162 1.13755 1.14535 1.14693 1.16016 1.17049 1.17197 1.19318 1.19927 1.20570 1.20977 1.22322 1.24273 1.25898 1.28498 1.29127 1.36848 1.39929 1.41450 1.44679 1.47038 1.49728 1.59912 1.61758 22.47840 22.50191 22.54026 22.58741 22.59383 22.59437 22.60986 22.62396 22.65000 22.67733 22.67785 22.67905 22.68141 22.69054 22.69668 31.56428 31.57222 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 N N 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 -0.068153 -0.068159 -0.365955 -0.354870 -0.354874 -0.365956 -0.349615 -0.349604 -0.390298 -0.398042 -0.398040 -0.390297 -0.396408 -0.396406 -0.397726 -0.397727 -0.358687 0.162577 0.209792 0.207644 0.164839 0.207647 0.164840 0.162578 0.209789 0.200827 0.173607 0.173609 0.200819 0.189386 0.203518 0.205028 0.189499 0.189500 0.205028 0.203518 0.189386 0.209461 0.199452 0.199453 0.209457 0.187660 0.212003 0.187660 0.212003 0.185120 0.185118 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 N N C C C C C C C C C C C C C C C -0.068153 -0.068159 0.006413 0.017613 0.017613 0.006411 0.024819 0.024824 0.002606 -0.003515 -0.003513 0.002607 0.012506 0.012505 0.001936 0.001937 0.011550 0.00000 -4.52804872e-06 -4.00643290e-01 -1.37385604e-04 2.21225264e+02 -1.18651358e-03 1.52148444e+02 2.67962189e+00 -1.13089292e-04 1.50730684e+02 -0.0010 0.0006 0.0011 5.6296 6.3046 20.2034 27.2318 32.0878 37.5943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1666 29.4635 37.5778 60.6539 68.0551 87.4727 115.5251 131.5689 145.2829 161.6654 197.1321 236.3722 239.6140 268.1119 304.3462 310.3027 330.5210 363.2786 387.0056 396.5552 443.5364 448.2432 448.9894 480.8901 482.6294 559.9301 578.6296 732.3900 750.6588 761.1572 761.3964 805.7152 806.1908 831.4193 853.4377 855.7112 858.0217 859.2280 903.4704 908.3645 956.3390 960.1246 961.3914 983.1228 989.1755 1022.2011 1033.9636 1050.4913 1050.5549 1061.1635 1065.2541 1077.0749 1095.2442 1105.1079 1109.1083 1121.1510 1123.0138 1136.8972 1150.3053 1152.7890 1155.8685 1157.0405 1162.4663 1211.5730 1230.8837 1238.6274 1258.0707 1258.5592 1265.6495 1266.4745 1273.6776 1281.2448 1286.2138 1289.8737 1291.3752 1299.0129 1310.2321 1330.3548 1330.9598 1339.7620 1341.8595 1342.7847 1345.3339 1348.3131 1351.0167 1353.8956 1369.9488 1370.3791 1391.2901 1393.4432 1451.5728 1451.5950 1458.2225 1459.9842 1461.3925 1461.4621 1464.9328 1467.9269 1469.1540 1469.4264 1472.8718 1476.6008 1480.0222 1484.2466 1490.1625 2803.8723 2803.9174 2812.0263 2812.2997 2833.3641 2833.8348 2951.6668 2965.7083 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