Gaussian 09 GINC-KIMIK2067 CBGUSER 000256369 EM64L-G09RevD.01 24-Feb-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 252.18009999999987 0 1 AuxInfo=1/0/N:20,13,19,17,15,12,11,14,7,5,16,8,6,9,10,4,18,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;;s11;s10;s11;s12;s14;s15;s2s3s16;s17;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21355.inp" -scrdir="/scratch/" chk=000256369.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256369 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 4 9 10 18 18 5 6 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 13 32 12 14 33 34 15 35 36 37 38 39 16 40 41 17 42 43 18 44 45 19 46 47 20 48 49 50 51 52 1.4539 1.4458 1.4811 1.3681 1.2118 1.544 1.5341 1.1106 1.5374 1.1023 1.104 1.5315 1.1063 1.1105 1.533 1.1125 1.1031 1.5296 1.1145 1.1065 1.1126 1.0997 1.52 1.1132 1.5329 1.5345 1.1062 1.1122 1.5343 1.1171 1.106 1.0985 1.0978 1.0953 1.5358 1.1107 1.1073 1.5338 1.1081 1.1071 1.5056 1.1107 1.1097 1.5345 1.1153 1.1063 1.527 1.1079 1.1077 1.0956 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 10 1 1 1 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 1 1 1 7 7 30 2 2 2 8 8 13 12 12 12 14 14 33 11 11 11 15 15 35 10 10 10 37 37 38 11 11 11 16 16 40 12 12 12 17 17 42 14 14 14 18 18 44 15 15 15 19 19 46 2 2 3 17 17 17 20 20 48 19 19 19 50 50 51 1 2 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 18 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 13 32 13 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 3 16 16 20 48 49 48 49 49 50 51 52 51 52 52 109.8968 118.6449 107.1646 108.8425 102.8768 113.2136 112.5191 111.5428 105.8749 111.043 111.7223 111.2673 110.9114 106.1179 110.9249 109.9934 109.7542 110.6592 109.6423 105.7359 104.934 111.882 110.9678 111.2956 111.3512 106.5117 112.4195 108.8094 110.362 109.5208 109.9612 105.5263 107.0391 107.4417 104.336 112.1471 114.6598 110.5962 106.4659 103.1962 107.9614 113.5939 112.6594 112.1828 111.4997 110.3105 109.5912 110.0704 109.9735 105.2083 111.3572 109.3612 110.2912 109.8893 110.0186 105.77 111.4721 111.051 111.5456 106.6135 107.997 107.9474 112.2381 110.4042 110.0236 109.1389 109.148 105.6677 111.6393 109.9743 109.6971 109.6058 110.1483 105.6004 109.6936 109.9915 110.8699 110.3274 109.2188 106.6986 111.6043 109.5592 110.1855 109.5873 109.8553 105.8867 122.2051 109.405 128.388 111.7557 109.8191 109.9167 109.6922 109.7425 105.7378 111.7084 111.6178 111.1406 107.4212 107.3735 107.3452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 18 18 18 10 10 1 1 1 6 6 6 21 21 21 1 1 1 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 2 8 8 8 32 32 32 14 14 14 33 33 33 34 34 34 12 12 12 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 14 14 44 44 45 45 15 15 15 46 46 46 47 47 47 17 17 17 48 48 48 49 49 49 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 4 4 4 9 9 9 10 10 10 18 18 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 6 21 7 30 31 8 13 32 3 16 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 1 30 31 1 30 31 1 30 31 2 13 32 2 13 32 2 13 32 37 38 39 37 38 39 37 38 39 15 35 36 15 35 36 15 35 36 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 2 3 2 3 2 3 20 48 49 20 48 49 20 48 49 50 51 52 50 51 52 50 51 52 15.5795 -107.1926 134.3823 -23.2482 97.388 -145.1683 97.5778 -142.5549 -23.6287 6.0772 -173.4655 -1.7198 119.1746 -122.5662 118.2981 -120.8076 -2.5483 -114.088 6.8063 125.0656 -59.6953 177.5487 61.6166 -178.7508 58.4933 -57.4388 53.1272 -69.6288 174.4392 -11.5891 -132.3981 108.7916 -132.3379 106.853 -11.9572 109.7817 -11.0274 -129.8376 176.1302 54.6375 -60.7061 -61.5 177.0073 61.6637 54.7525 -66.7402 177.9162 21.1339 -96.4605 136.3268 142.3291 24.7347 -102.4779 -98.9924 143.4132 16.2006 -83.6039 163.5127 34.5508 37.482 -75.4014 155.6367 153.0082 40.1248 -88.8371 -59.5904 59.1344 179.5952 55.2505 173.9753 -65.5638 -175.5454 -56.8206 63.6402 176.1414 54.5006 -61.4152 -61.2374 177.1218 61.206 54.1438 -67.4971 176.5872 -162.2951 -40.289 75.9577 74.9461 -163.0478 -46.8011 -40.5185 81.4876 -162.2657 -168.8241 -46.9344 68.7898 -47.4908 74.399 -169.8768 68.5756 -169.5347 -53.8105 67.8719 -170.6052 -52.8345 -54.8518 66.6711 -175.5582 -169.8822 -48.3593 69.4114 -176.0362 62.4065 -53.7054 61.8618 -59.6955 -175.8074 -53.9093 -175.4666 68.4215 96.2442 -83.2622 -25.0768 155.4168 -142.0548 38.4388 -178.7489 59.281 -56.6467 -57.2078 -179.1779 64.8944 58.731 -63.2391 -179.1668 60.5599 -59.7315 -179.5373 -177.397 62.3115 -57.4942 -61.6422 178.0663 58.2605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 312 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 15083 LenP2D= 46433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.57D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00093 0.00119 0.00251 0.00279 0.00310 0.00313 0.00354 0.00361 0.00403 0.00415 0.00454 0.00525 0.00768 0.01654 0.02682 0.02762 0.03017 0.03385 0.03415 0.03453 0.03482 0.03499 0.03562 0.03817 0.03950 0.04072 0.04167 0.04387 0.04721 0.04764 0.04771 0.04774 0.04781 0.04816 0.04820 0.04955 0.05045 0.05074 0.05285 0.05383 0.05422 0.05471 0.05550 0.05580 0.05698 0.05769 0.06426 0.06566 0.06764 0.07076 0.07503 0.07985 0.08202 0.08330 0.08361 0.08406 0.08429 0.08447 0.08481 0.08515 0.08694 0.09712 0.09870 0.11235 0.11542 0.12108 0.12195 0.12244 0.12288 0.12312 0.12332 0.12420 0.12576 0.13510 0.14913 0.15877 0.15924 0.15938 0.16019 0.16053 0.16102 0.18616 0.19646 0.20299 0.20681 0.21430 0.21827 0.21918 0.22040 0.22201 0.22313 0.23016 0.23892 0.25437 0.25936 0.26385 0.27920 0.28452 0.28736 0.28972 0.29023 0.29051 0.29193 0.29370 0.29467 0.29713 0.29765 0.30181 0.31001 0.31499 0.31823 0.31952 0.32094 0.32265 0.32294 0.32375 0.32398 0.32506 0.32521 0.32580 0.32676 0.32728 0.32755 0.32821 0.32841 0.32866 0.32928 0.32929 0.33012 0.33021 0.33031 0.33059 0.33151 0.33320 0.33399 0.33509 0.33753 0.33902 0.33960 0.34139 0.34166 0.34200 0.34362 0.35353 0.37633 0.44317 0.54144 0.63904 0.92239 RFO step: Lambda=-2.98286817D-08. 1 2 0.00090533 0.00000083 0.00000078 0.00000052 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 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1.92101 1.90104 1.89042 1.88571 1.97995 1.90837 1.90995 1.89982 1.89461 1.86780 1.97677 1.90369 1.91296 1.90475 1.91007 1.85137 2.00832 1.91039 1.94439 1.86466 1.86321 1.86601 1.98091 1.90454 1.91049 1.90427 1.90728 1.85191 2.15161 1.94606 2.18509 1.97132 1.90626 1.90429 1.91242 1.91252 1.85327 1.93683 1.93646 1.94761 1.87677 1.88176 1.88160 0.07470 -2.08046 2.13256 -0.46571 1.61965 -2.59312 2.57488 -1.56609 0.50187 -0.01824 3.09390 0.34004 2.47352 -1.71386 2.45066 -1.69904 0.39677 -1.65349 0.48000 2.57581 -1.05699 3.09091 1.06207 -3.12998 1.01792 -1.01093 0.96481 -1.17048 3.08386 -0.60453 -2.71839 1.43818 -2.73031 1.43901 -0.68760 1.44628 -0.66758 -2.79419 3.12678 0.98763 -1.05454 -1.03498 3.10906 1.06688 1.01457 -1.12458 3.11643 0.66176 -1.41506 2.70779 2.77514 0.69832 -1.46202 -1.38520 2.82116 0.66083 -1.12882 3.08062 0.89223 1.00397 -1.06978 3.02501 3.03121 0.95746 -1.23093 -1.04491 1.06521 -3.13385 1.00845 3.11858 -1.08049 -3.07580 -0.96568 1.11844 3.09608 0.97236 -1.04515 -1.04470 3.11477 1.09726 0.97962 -1.14410 3.12158 -3.01301 -0.88896 1.15166 1.12782 -3.03131 -0.99069 -0.89951 1.22455 -3.01802 -3.08397 -0.95913 1.06079 -0.96467 1.16017 -3.10310 1.05565 -3.10269 -1.08277 1.14131 -3.04240 -0.98242 -0.98751 1.11196 -3.11124 -3.01480 -0.91532 1.14466 3.09751 0.96987 -1.04980 0.97327 -1.15438 3.10914 -1.04564 3.10990 1.09024 0.67711 -2.49461 -1.44730 1.66416 2.84422 -0.32750 -3.12781 1.02254 -0.99627 -1.00002 -3.13285 1.13152 1.01772 -1.11511 -3.13392 1.03995 -1.04545 3.13907 -3.11386 1.08393 -1.01474 -1.08696 3.11083 1.01216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000008 0.004575 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.972965e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 4 9 10 18 18 5 6 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 13 32 12 14 33 34 15 35 36 37 38 39 16 40 41 17 42 43 18 44 45 19 46 47 20 48 49 50 51 52 1.4997 1.4795 1.5103 1.3962 1.2547 1.5539 1.5376 1.1098 1.5505 1.1031 1.1071 1.5424 1.1109 1.1065 1.541 1.1044 1.1051 1.5355 1.1057 1.1095 1.1119 1.1029 1.5338 1.1072 1.5444 1.5457 1.1097 1.1095 1.5458 1.1109 1.1102 1.1044 1.1034 1.1055 1.5471 1.1058 1.1086 1.5452 1.1112 1.1099 1.5248 1.1091 1.1045 1.5461 1.1112 1.11 1.5441 1.109 1.1099 1.1069 1.1063 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 10 1 1 1 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 1 1 1 7 7 30 2 2 2 8 8 13 12 12 12 14 14 33 11 11 11 15 15 35 10 10 10 37 37 38 11 11 11 16 16 40 12 12 12 17 17 42 14 14 14 18 18 44 15 15 15 19 19 46 2 2 3 17 17 17 20 20 48 19 19 19 50 50 51 1 2 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 18 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 13 32 13 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 3 16 16 20 48 49 48 49 49 50 51 52 51 52 52 108.2934 117.5845 106.051 109.8716 105.5893 113.8673 111.0351 110.0251 104.0825 112.1381 109.7382 112.8039 109.995 108.0423 113.2162 108.5156 108.5163 109.9395 109.2089 107.2628 101.7259 112.7802 110.5462 112.8205 110.2084 108.6416 113.2331 109.1105 109.8497 109.7652 107.6861 107.0041 105.1367 110.1329 107.2015 110.8652 114.2016 109.1421 106.0169 108.0667 106.8352 114.1174 111.2795 110.1339 112.6452 109.8212 108.8852 109.8251 109.1829 106.273 113.5964 108.6782 109.5885 109.1322 109.4225 106.1511 110.6652 110.7567 110.0664 108.9203 108.3144 108.0405 113.4378 109.3421 109.4324 108.8508 108.5569 107.0187 113.2597 109.0739 109.6037 109.1323 109.4415 106.0762 115.0657 109.457 111.4076 106.8395 106.7506 106.9163 113.4998 109.1193 109.4638 109.1072 109.2795 106.1054 123.283 111.4988 125.1945 112.9475 109.2206 109.11 109.5738 109.5785 106.1841 110.9703 110.9538 111.5898 107.5303 107.8168 107.807 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 9 9 9 4 4 4 18 18 18 10 10 1 1 1 6 6 6 21 21 21 1 1 1 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 2 8 8 8 32 32 32 14 14 14 33 33 33 34 34 34 12 12 12 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 14 14 44 44 45 45 15 15 15 46 46 46 47 47 47 17 17 17 48 48 48 49 49 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 4 4 4 9 9 9 10 10 10 18 18 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 6 21 7 30 31 8 13 32 3 16 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 1 30 31 1 30 31 1 30 31 2 13 32 2 13 32 2 13 32 37 38 39 37 38 39 37 38 39 15 35 36 15 35 36 15 35 36 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 2 3 2 3 2 3 20 48 49 20 48 49 20 48 49 50 51 52 50 51 52 50 51 4.3188 -119.1634 122.2257 -26.7143 92.7679 -148.6057 147.5148 -89.7472 28.7415 -1.0402 177.2713 19.4518 141.6904 -98.2292 140.3874 -97.3739 22.7064 -94.7688 27.4699 147.5502 -60.5755 177.0818 60.8375 -179.3529 58.3043 -57.9399 55.2654 -67.0774 176.6783 -34.625 -155.7422 82.4115 -156.4233 82.4596 -39.3867 82.8784 -38.2387 -160.085 179.1475 56.5852 -60.4237 -59.3063 178.1314 61.1225 58.125 -64.4373 178.5538 37.9271 -81.066 155.1506 159.0162 40.0231 -83.7603 -79.3541 161.6529 37.8694 -64.6787 176.5038 51.1172 57.5192 -61.2983 173.3152 173.6707 54.8532 -70.5333 -59.9 61.0008 -179.5909 57.7472 178.648 -61.9437 -176.2634 -55.3626 64.0458 177.4048 55.7228 -59.8702 -59.8439 178.474 62.881 56.1394 -65.5426 178.8644 -172.6602 -50.9649 65.9564 64.5907 -173.714 -56.7927 -51.5645 70.1308 -172.9479 -176.6785 -54.9367 60.7964 -55.2496 66.4922 -177.7747 60.5052 -177.753 -62.0199 65.4027 -174.3053 -56.2731 -56.5667 63.7254 -178.2424 -172.7246 -52.4326 65.5996 177.514 55.6092 -60.1066 55.8048 -66.0999 178.1843 -59.8709 178.2243 62.5086 38.8068 -142.9206 -82.913 95.3596 162.9714 -18.756 -179.1447 58.6536 -57.0165 -57.2332 -179.435 64.8949 58.3738 -63.8279 -179.498 59.6024 -59.8821 179.872 -178.3942 62.1214 -58.1245 -62.2625 178.2531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:20,13,19,17,15,12,11,14,7,5,16,8,6,9,10,4,18,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;;s11;s10;s11;s12;s14;s15;s2s3s16;s17;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4334992 0.1856566 0.1449056 -9.93775 -9.93021 -9.90165 -9.89599 -9.89515 -9.89494 -9.88501 -9.88483 -9.88440 -9.88243 -9.88179 -9.88135 -9.88098 -9.88013 -9.87454 -1.01760 -0.93818 -0.93446 -0.74278 -0.73176 -0.71837 -0.70929 -0.69518 -0.68116 -0.64265 -0.63835 -0.59497 -0.57401 -0.55133 -0.53702 -0.52835 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-0.61017 0.32706 -0.37376 -0.19653 -0.43946 -0.27076 0.38540 -0.06886 -0.25856 0.05080 0.08167 -0.01721 -0.03877 -0.13409 -0.18792 0.08519 -0.22829 -0.27197 1.95777 -0.16238 -0.47009 -0.14285 0.05969 0.31626 -0.19965 0.41739 -0.00360 1.12515 -0.15178 -0.92150 0.89500 -0.01775 -0.16962 -0.35213 -0.02116 0.02422 0.03979 0.02246 -0.05123 -0.10430 -0.02229 0.11365 0.06624 0.03716 0.12475 0.06140 0.06720 -0.02105 0.00860 -0.01948 -0.02854 0.00376 -0.07260 -0.02606 0.02485 0.01996 0.02957 -0.01276 -0.05420 0.02287 -0.04660 -0.06690 -0.05295 -0.00197 -0.02301 0.00572 0.02132 -0.00183 0.00281 -0.00062 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.8759 -0.7320 -0.1784 1.1554 -120.3972 -124.5201 -126.8522 0.3858 3.9889 -9.5299 3.5260 -0.5969 -2.9291 0.3858 3.9889 -9.5299 93.5424 12.2760 -15.1456 13.1038 6.7209 10.1620 17.0180 -4.7980 -10.3935 -10.0590 -6799.6970 -2773.5558 -779.3054 -549.0487 -92.6262 -463.4692 117.6558 -152.2260 174.0017 -1639.9792 -1267.6636 -614.3655 55.7259 -41.6318 -167.3148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:20,13,19,17,15,12,11,14,7,5,16,8,6,9,10,4,18,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;;s11;s10;s11;s12;s14;s15;s2s3s16;s17;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3759609 0.1844241 0.1349903 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= 256 256 256 256 256 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 14945 LenP2D= 45753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.50D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 258 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -890.951520468546 -891.142212740176 -0.190692271630 -891.351425103515 -0.209212363339 -890.063086982240 1.288338121275 -891.315758619206 -1.252671636966 -891.475385744988 -0.159627125782 -891.475756461725 -0.000370716738 -891.476169763987 -0.000413302262 -891.476210667594 -0.000040903607 -891.476472581964 -0.000261914369 -891.476475484089 -0.000002902125 -891.476474214436 0.000001269653 -891.476475781907 -0.000001567471 -891.476475834071 -0.000000052164 -891.476475835427 -0.000000001356 -891.476475835515 -0.000000000088 -891.476475835539 -0.000000000024 -891.476475836 17 8.877368320221e+02 -5.498612717703e+03 2.008581190135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44601400e-01 -2.87995668e-01 -7.02056971e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011887841 -0.007367229 -0.012031503 0.008765227 -0.003434200 -0.015918924 -0.030187659 0.005293168 0.062335702 0.006706277 0.000282332 0.009614916 -0.001270672 -0.002734415 0.011928214 -0.000622442 -0.001034742 0.001444006 -0.015152946 -0.004195466 -0.002081143 0.000617322 -0.003552226 -0.002095313 -0.000411940 0.005273149 -0.009817499 0.009334517 -0.002104106 -0.000339824 0.001838818 -0.002607178 0.001858892 0.000368015 0.002469343 0.004173008 0.007067866 0.001539722 0.001281044 -0.002787673 -0.000167497 -0.005559222 0.001306572 -0.003045590 -0.003798037 0.006328039 0.015456414 -0.007114234 -0.002299017 0.001716643 0.004738396 0.019634288 0.010471644 -0.047408107 -0.000949616 -0.000280556 0.000015369 -0.005823099 -0.001280768 0.003055823 0.000241654 0.003438374 0.006978941 0.000132543 -0.001190938 0.000124726 0.002438840 0.002374221 -0.000723355 0.001103507 -0.000736469 0.001873875 -0.000480798 -0.003956197 0.000272823 0.008758155 -0.006511282 0.000502210 0.001216246 -0.001149269 -0.001043244 0.001366773 0.002232915 0.005145202 0.000896530 -0.000510476 0.003200367 -0.003344701 -0.008644750 -0.002284057 -0.007293178 0.001607882 -0.003242527 0.001082504 -0.003242181 -0.003548436 -0.001017830 0.001804347 -0.001167489 -0.001001343 -0.001150642 -0.003413188 -0.005204102 0.009968373 0.001924004 -0.001198587 0.000422803 -0.002265410 -0.001531405 -0.002809044 -0.003801415 0.000607616 0.004273258 0.002019996 0.002430090 -0.004156442 0.004441018 -0.000068881 0.000920743 0.001467230 -0.000057848 0.000581602 -0.000067295 0.001296276 -0.000925556 0.000650189 -0.001583552 0.000807538 -0.000873206 -0.001417543 -0.003072684 0.004628314 -0.002186217 -0.003436798 0.000519612 -0.007198370 0.007293463 -0.001648891 -0.001241589 0.000618342 -0.002024785 0.000194535 0.000805560 -0.001069534 0.001417493 -0.000056955 0.000600180 0.004671644 -0.005332082 0.001404488 -0.001631102 0.000170997 -0.006619172 -0.005747074 -0.001137099 0.003757263 0.062335702 0.008245381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.504237700561 -891.504265009419 -0.000027308858 -891.504463067908 -0.000198058489 -891.504461281495 0.000001786414 -891.504464384026 -0.000003102531 -891.504465699210 -0.000001315184 -891.504465798907 -0.000000099697 -891.504465799794 -0.000000000887 -891.504465799883 -0.000000000089 -891.504465800 9 8.868332410792e+02 -5.414075588275e+03 1.966792943907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792939 -18.749329 -18.748450 -10.018651 -9.953962 -9.943237 -9.936793 -9.906887 -9.902116 -9.901299 -9.892954 -9.891460 -9.891178 -9.890511 -9.888183 -9.888074 -9.887702 -9.887491 -9.886343 -9.881861 -0.993957 -0.920616 -0.917360 -0.738845 -0.729565 -0.715596 -0.709670 -0.691394 -0.680217 -0.640849 -0.637689 -0.593509 -0.578692 -0.551360 -0.536369 -0.530045 -0.514618 -0.512591 -0.505795 -0.488628 -0.448838 -0.435526 -0.429925 -0.421266 -0.414935 -0.406783 -0.396781 -0.393212 -0.389852 -0.381042 -0.375330 -0.372308 -0.365982 -0.361812 -0.357845 -0.349047 -0.340265 -0.339613 -0.335252 -0.328494 -0.322886 -0.312828 -0.311132 -0.308582 -0.303383 -0.299075 -0.293167 -0.291987 -0.288138 -0.284719 -0.279754 -0.277838 -0.274696 -0.272879 -0.261584 -0.257136 -0.245089 -0.215201 -0.191820 -0.036700 0.039011 0.053369 0.061117 0.068482 0.076860 0.087085 0.092384 0.098783 0.101394 0.106831 0.108194 0.114900 0.119290 0.125067 0.128568 0.132207 0.137453 0.140292 0.143218 0.148930 0.153413 0.156159 0.157805 0.161298 0.164007 0.168186 0.171093 0.175690 0.177566 0.180044 0.184152 0.185204 0.190172 0.191807 0.194955 0.196393 0.200039 0.202847 0.208480 0.213284 0.217215 0.218841 0.223159 0.226404 0.233287 0.235764 0.240001 0.241776 0.247589 0.252147 0.259164 0.264443 0.269750 0.279810 0.283100 0.288664 0.294700 0.300119 0.304437 0.308944 0.315733 0.318868 0.327065 0.341799 0.345689 0.350423 0.360133 0.367312 0.368207 0.370778 0.373806 0.378250 0.387633 0.392092 0.397032 0.405199 0.406732 0.414122 0.423487 0.428598 0.436511 0.442712 0.447089 0.462244 0.467818 0.470122 0.477091 0.480516 0.492530 0.495624 0.504083 0.512282 0.520709 0.526622 0.535344 0.536422 0.545222 0.566383 0.576798 0.585557 0.603183 0.683098 0.715227 0.722442 0.744978 0.770252 0.819234 0.837351 0.843718 0.856630 0.865913 0.883889 0.893775 0.901406 0.911371 0.915543 0.921404 0.943208 0.949523 0.960489 0.969204 0.983641 0.986562 1.001360 1.014469 1.024574 1.027907 1.037174 1.048903 1.061343 1.067137 1.072125 1.078225 1.085691 1.087610 1.098761 1.100189 1.112786 1.127876 1.136301 1.148407 1.157587 1.163766 1.179290 1.188125 1.206231 1.213140 1.230012 1.230728 1.242113 1.256258 1.277156 1.297911 1.319465 1.333048 1.342256 1.379671 1.409157 1.491788 1.527661 1.554202 1.686740 1.739983 1.768414 22.410761 22.454330 22.503692 22.519624 22.564788 22.567430 22.602429 22.606665 22.631717 22.635219 22.648041 22.655452 22.668704 22.673468 22.685599 22.694061 22.702606 41.526208 41.555105 41.559449 29.115598 29.117136 29.118177 15.957409 15.959937 15.959896 15.959307 15.956003 15.957505 15.956733 15.958075 15.956825 15.956197 15.958897 15.958565 15.957581 15.958114 15.957584 15.955884 15.957706 2.478435 2.366068 2.799027 1.412970 1.392693 1.414182 1.545125 1.454812 1.427685 1.447370 1.457143 1.522615 1.494675 1.551168 1.423498 1.492658 1.196230 1.258242 1.426515 1.434532 1.048936 1.109526 1.016944 1.161675 1.211479 1.460116 1.339698 1.120825 1.143987 1.215064 1.126944 1.242892 1.199918 1.318700 1.229176 1.315197 1.251371 1.245364 1.343815 1.280141 1.158071 1.291789 1.244705 1.337362 1.538191 1.208296 1.188258 1.135077 1.204609 1.549918 1.266323 1.125068 1.364364 1.257751 1.514606 2.109609 2.299519 2.404531 2.208036 2.269559 0.929093 1.713602 1.670575 1.547693 1.066541 1.317276 1.181487 1.221086 1.076803 1.131278 1.213017 1.138352 1.148825 1.219888 1.263632 1.116906 1.301171 1.152067 1.201491 1.266394 1.190303 1.192530 1.161743 1.216653 1.235133 1.029167 1.332858 1.032686 1.107774 1.176194 1.251133 1.287956 1.188111 1.248411 1.208850 1.217334 1.169201 1.292101 1.520416 1.509819 1.368767 1.444892 1.379245 1.537620 1.410630 1.455499 1.302987 1.484404 1.633919 1.457385 1.261679 1.383920 1.486333 1.439129 1.436305 1.522212 1.373695 1.561984 1.557190 1.537265 1.754014 1.397332 1.660526 1.655770 1.706717 1.701283 1.727352 1.589839 1.834851 2.162053 1.657861 2.049112 1.607135 1.868575 1.819934 2.099736 1.777184 2.157054 2.049160 2.176002 2.492827 2.215442 1.845283 1.936969 2.151135 1.974618 1.738556 2.454915 2.517985 2.823550 2.407487 2.219265 2.096397 1.752199 2.069366 2.028928 1.951268 1.991065 1.646758 1.718828 2.070037 2.104735 2.473757 1.997114 2.247931 2.342132 2.393760 2.734193 2.752002 2.881567 2.910809 2.916033 2.873985 2.750928 2.910952 2.897390 2.959661 2.803718 2.932176 2.929581 3.042261 2.740146 2.924492 2.933750 2.995644 2.930566 2.934883 2.905588 2.891100 2.618735 2.940825 2.846238 2.715054 2.636701 2.681221 2.666777 2.666340 2.759907 2.712228 2.644433 2.615838 2.662088 2.782534 2.601902 2.665420 2.647776 2.707219 2.701823 2.801886 2.672557 2.728555 2.798933 2.842327 2.802289 2.761224 2.838899 2.827579 2.948381 2.895472 3.006565 2.968392 4.985019 5.248110 5.252581 57.406465 57.412972 57.414917 57.411577 57.415110 57.413699 57.406664 57.403243 57.401554 57.391095 57.388449 57.389006 57.378589 57.374903 57.378088 57.373796 57.377573 105.849666 105.845374 105.841513 8.868332410792D+02 PT23646.800S 2018-02-24T10:37:29.000+01:00 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13234 0.85941 0.94302 0.89520 1.05252 1.35619 1.02449 0.27552 0.48788 0.24336 1.13237 0.85928 0.94896 0.89299 1.11667 1.12737 1.19445 0.28277 0.31509 0.38315 1.13243 0.85923 0.96917 0.84130 1.17420 1.15573 1.08880 0.39856 0.39923 0.21446 1.17446 0.81400 0.74508 0.54608 0.91852 0.92515 0.70164 0.07205 0.10951 0.00879 1.17427 0.81419 0.72538 0.63557 0.84775 0.93291 0.89622 0.07978 0.24679 0.16177 1.17428 0.81411 0.72691 0.62521 0.88358 0.88266 0.90489 0.12189 0.09436 0.21780 1.17427 0.81417 0.72689 0.61577 0.90497 0.92764 0.84199 0.14997 0.22078 0.06041 1.17426 0.81416 0.72487 0.62271 0.88028 0.86822 0.92858 0.10038 0.08410 0.20702 1.17441 0.81410 0.74857 0.60218 0.71025 0.96048 0.92355 0.05838 0.18232 0.13771 1.17446 0.81401 0.74762 0.54848 0.87111 0.81569 0.85753 -0.00677 0.04395 0.10083 1.17426 0.81421 0.72139 0.62199 0.87273 0.89336 0.90355 0.07858 0.16406 0.16743 1.17428 0.81409 0.72281 0.62400 0.88077 0.89127 0.89024 0.09098 0.10753 0.15770 1.17420 0.81427 0.72634 0.69449 0.87056 0.93150 0.93020 0.13514 0.23751 0.23140 1.17429 0.81419 0.72425 0.62986 0.85920 0.90834 0.89288 0.07058 0.16984 0.16552 1.17428 0.81420 0.72355 0.61293 0.88690 0.88390 0.89296 0.10960 0.13444 0.16073 1.17422 0.81417 0.72382 0.66743 0.91141 0.90062 0.88279 0.13829 0.16237 0.13805 1.17429 0.81413 0.72403 0.61870 0.88157 0.88232 0.89606 0.07719 0.10729 0.15901 1.17457 0.81387 0.80929 0.22462 0.78197 0.78764 0.90428 0.09075 0.11356 0.05915 1.17428 0.81426 0.72453 0.59965 0.87911 0.88355 0.89878 0.10714 0.11363 0.17016 1.17423 0.81433 0.72635 0.67365 0.91055 0.88763 0.92082 0.20827 0.16332 0.23070 0.51907 0.25789 0.51605 0.25215 0.51530 0.25353 0.51343 0.27558 0.51314 0.25345 0.51524 0.27496 0.51603 0.24828 0.50345 0.24169 0.51307 0.29302 0.52287 0.28416 0.51892 0.25930 0.50915 0.25745 0.51543 0.28309 0.51033 0.25070 0.51791 0.31776 0.51592 0.28003 0.51121 0.25725 0.51215 0.25716 0.51297 0.27412 0.51213 0.27342 0.51490 0.26315 0.51428 0.28851 0.51471 0.28874 0.50750 0.25573 0.50748 0.27670 0.51929 0.30938 0.51526 0.28906 0.51468 0.28684 0.51489 0.28752 0.51544 0.27340 0.51505 0.27090 0.51551 0.26459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85934 0.94847 0.91274 1.04092 1.32567 1.02870 0.28561 0.46629 0.27462 1.13241 0.85926 0.94816 0.91664 1.18770 1.02766 1.19612 0.41096 0.19768 0.41206 1.13253 0.85917 0.97513 0.85559 1.08492 1.24077 1.05183 0.36688 0.41842 0.26943 1.17451 0.81401 0.74378 0.55901 0.91316 0.90693 0.70441 0.05143 0.12872 0.01826 1.17430 0.81418 0.72465 0.64152 0.85305 0.90607 0.90393 0.10051 0.15653 0.20936 1.17429 0.81412 0.72650 0.62554 0.88093 0.87549 0.90911 0.12426 0.09269 0.18914 1.17430 0.81424 0.72797 0.61774 0.91220 0.90740 0.84173 0.21288 0.17270 0.06414 1.17427 0.81417 0.72402 0.63173 0.87322 0.86444 0.93398 0.09397 0.08543 0.20966 1.17445 0.81419 0.74686 0.61316 0.71403 0.94348 0.91601 0.06274 0.20086 0.11777 1.17450 0.81400 0.74714 0.55721 0.82038 0.82896 0.87548 0.00207 0.02706 0.10684 1.17430 0.81420 0.72332 0.62689 0.87700 0.89760 0.88057 0.08869 0.15767 0.13999 1.17430 0.81420 0.72309 0.62610 0.87849 0.89469 0.87947 0.09479 0.13780 0.14539 1.17423 0.81429 0.72565 0.69778 0.86566 0.93336 0.92023 0.13983 0.23664 0.21573 1.17429 0.81424 0.72320 0.63161 0.86104 0.91223 0.88357 0.07860 0.14075 0.14990 1.17431 0.81419 0.72319 0.62434 0.87967 0.89313 0.87841 0.09911 0.14374 0.13949 1.17425 0.81415 0.72515 0.66633 0.88160 0.90196 0.89845 0.12799 0.17878 0.15105 1.17432 0.81421 0.72436 0.61779 0.88045 0.88995 0.87884 0.09668 0.13010 0.13994 1.17469 0.81392 0.80924 0.25970 0.78469 0.79443 0.84060 0.12034 0.06202 0.08685 1.17431 0.81427 0.72426 0.60909 0.87810 0.89025 0.88025 0.10760 0.13452 0.14641 1.17426 0.81436 0.72493 0.68469 0.89674 0.89343 0.90838 0.19277 0.19037 0.21452 0.51868 0.27786 0.51392 0.25405 0.51460 0.26862 0.51148 0.28942 0.51249 0.25669 0.51208 0.26748 0.51388 0.25988 0.50856 0.24391 0.51103 0.30592 0.51630 0.29601 0.51661 0.26003 0.51216 0.25921 0.51381 0.28655 0.51515 0.28472 0.51310 0.29908 0.51347 0.29414 0.50844 0.26700 0.50909 0.24813 0.50825 0.27817 0.51111 0.26531 0.51387 0.28759 0.51392 0.31013 0.51347 0.29167 0.50653 0.26152 0.50865 0.25786 0.51414 0.30759 0.51342 0.29377 0.51404 0.28724 0.51398 0.29545 0.51088 0.28360 0.51083 0.27706 0.51128 0.27197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274780 -0.288663 -0.254653 -0.014218 -0.484086 -0.412071 -0.445312 -0.404887 -0.303545 0.046339 -0.380213 -0.368318 -0.723405 -0.369429 -0.369581 -0.519717 -0.346619 0.253529 -0.359076 -0.694443 0.203458 0.232027 0.216783 0.199100 0.230820 0.220448 0.226239 0.247529 0.183046 0.187692 0.223359 0.228630 0.199641 0.200131 0.187819 0.192390 0.224555 0.242773 0.213582 0.223579 0.198534 0.175954 0.194853 0.231949 0.233489 0.178275 0.192815 0.198728 0.190574 0.205518 0.212112 0.216747 0.00000 -8.04209063e-01 -6.18706201e-01 -5.78386450e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0441 -1.5726 -0.1470 2.5832 -123.4021 -129.3284 -126.0078 -4.8369 -1.1357 -12.5505 2.8440 -3.0823 0.2383 -4.8369 -1.1357 -12.5505 69.6722 -22.1419 -12.4599 -26.1568 -19.4731 -9.9681 13.7564 -12.3962 -26.8048 -27.3284 -6459.0157 -3784.5269 -724.0381 -825.0512 -169.1930 -768.3233 93.4035 -158.1872 208.3171 -1826.7775 -1224.6064 -753.7049 -5.1912 -115.7474 -262.3525 0 -891.5044658 9.896E-9 9.372E-6 2.1144702,-2.2916079,0.1771377,-3.5961042,-0.8443391,-9.3309711 C01 [X(C17H32O3)] -0.8042091 -0.6187062 -0.0578386 @ 0.000000213 0.000002699 -0.000031071 0.000008312 -0.000032761 -0.000015877 -0.000003109 -0.000024752 -0.000004157 0.000001343 -0.000002093 0.000022908 -0.000005446 0.000003788 -0.000015944 -0.000016059 -0.000011869 -0.000002653 0.000002825 -0.000006902 -0.000004447 -0.000001263 -0.000001125 0.000005617 0.000026457 0.000007749 0.000009095 0.000011167 0.000020363 0.000010718 -0.000011697 -0.000008690 0.000015986 0.000009767 0.000007952 -0.000003246 -0.000007986 0.000017594 0.000012156 0.000000301 0.000011355 0.000009405 -0.000007759 -0.000004958 0.000000779 0.000022540 -0.000002251 0.000003352 0.000011236 0.000005405 -0.000013895 -0.000006577 0.000030455 0.000027702 -0.000009798 -0.000005814 -0.000004729 0.000001347 -0.000000895 -0.000010223 -0.000005047 -0.000003335 -0.000007418 -0.000003774 -0.000005282 -0.000004748 -0.000003312 -0.000004167 -0.000003159 -0.000000225 0.000002332 0.000001799 -0.000001240 -0.000007671 0.000009787 -0.000002768 0.000000005 -0.000009334 -0.000003256 -0.000000487 -0.000009453 0.000004004 0.000002014 0.000002660 -0.000002959 0.000001092 0.000007415 0.000001615 0.000000558 -0.000007498 0.000001358 -0.000000541 -0.000005124 0.000000757 -0.000000359 0.000012869 -0.000004960 -0.000002106 0.000000157 -0.000001989 0.000004228 0.000000094 0.000002818 0.000002778 -0.000000613 0.000002569 0.000001801 0.000002326 -0.000000855 0.000002924 0.000009910 -0.000004455 -0.000000339 0.000015530 -0.000003072 -0.000006157 0.000009900 -0.000000720 0.000002315 -0.000001688 0.000005500 0.000005039 0.000009851 -0.000000952 -0.000001375 -0.000000291 -0.000004099 -0.000002917 -0.000003767 0.000003232 0.000008093 0.000024103 -0.000011863 0.000008900 0.000006250 0.000001615 0.000000885 -0.000005638 0.000001436 -0.000001523 -0.000004349 0.000001017 -0.000002762 -0.000008286 -0.000000447 -0.000004946 -0.000010647 0.000001106 -0.000001397 -0.000015667 0.000000764 0.000001935 -0.000012943 0.000002386 -0.000004785 -0.000013506 252.18009999999987 AuxInfo=1/0/N:20,13,19,17,15,12,11,14,7,5,16,8,6,9,10,4,18,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;;s11;s10;s11;s12;s14;s15;s2s3s16;s17;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000256369 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,13,19,17,15,12,11,14,7,5,16,8,6,9,10,4,18,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;;s11;s10;s11;s12;s14;s15;s2s3s16;s17;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23214.inp" -scrdir="/scratch/" chk=000256369-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256369 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000273 0.000074 0.079798 0.023979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.762470e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.9449337060 264 608 264 79 79 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 52 52 52 1.00e+00 60 F C17H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:20,13,19,17,15,12,11,14,7,5,16,8,6,9,10,4,18,3,1,2/CRV:17.3,18.1/rA:52OOO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;;s11;s10;s11;s12;s14;s15;s2s3s16;s17;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3759609 0.1844241 0.1349903 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= 17020 NPrTT= 83952 LenC2= 14945 LenP2D= 45753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.50D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 258 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -890.982826482476 -891.167503213798 -0.184676731322 -891.326973329515 -0.159470115717 -889.893831047346 1.433142282169 -891.341106840494 -1.447275793148 -891.501707218604 -0.160600378110 -891.503463116073 -0.001755897468 -891.504397423896 -0.000934307823 -891.504514005066 -0.000116581170 -891.504522485842 -0.000008480776 -891.504377941614 0.000144544228 -891.504380680714 -0.000002739100 -891.504379269815 0.000001410900 -891.504380857879 -0.000001588064 -891.504380908912 -0.000000051033 -891.504380909285 -0.000000000373 -891.504380909362 -0.000000000077 -891.504380909366 -0.000000000005 -891.504380909 18 8.868337375333e+02 -5.414076352009e+03 1.966793299861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231358 IEndB= 231358 NGot= 402653184 MDV= 402508427 LenX= 402508427 LenY= 402438290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.70D+02 3.65D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.13D+01 2.15D+00. 156 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.08D-02 2.22D-02. 156 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.27D-05 2.60D-04. 64 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.86D-10 1.28D-06. 3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.93D-14 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 691 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.251 -1.825 193.130 -4.780 -1.193 160.903 290.282 1.133 301.132 -21.218 6.424 298.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7602.900S 2018-02-24T11:09:23.000+01:00 -18.79295 -18.74934 -18.74844 -10.01866 -9.95396 -9.94322 -9.93679 -9.90689 -9.90212 -9.90130 -9.89294 -9.89145 -9.89117 -9.89050 -9.88817 -9.88807 -9.88769 -9.88748 -9.88634 -9.88186 -0.99396 -0.92061 -0.91736 -0.73884 -0.72956 -0.71559 -0.70967 -0.69139 -0.68021 -0.64085 -0.63769 -0.59351 -0.57869 -0.55136 -0.53637 -0.53004 -0.51461 -0.51259 -0.50579 -0.48863 -0.44883 -0.43553 -0.42992 -0.42126 -0.41494 -0.40678 -0.39678 -0.39321 -0.38984 -0.38104 -0.37532 -0.37230 -0.36598 -0.36181 -0.35784 -0.34905 -0.34026 -0.33961 -0.33525 -0.32849 -0.32288 -0.31283 -0.31113 -0.30858 -0.30338 -0.29907 -0.29317 -0.29199 -0.28814 -0.28472 -0.27975 -0.27784 -0.27470 -0.27288 -0.26158 -0.25713 -0.24509 -0.21521 -0.19181 -0.03671 0.03901 0.05337 0.06112 0.06849 0.07686 0.08709 0.09239 0.09879 0.10141 0.10685 0.10820 0.11491 0.11930 0.12508 0.12857 0.13222 0.13746 0.14031 0.14322 0.14893 0.15342 0.15617 0.15782 0.16130 0.16401 0.16819 0.17110 0.17569 0.17757 0.18005 0.18416 0.18521 0.19018 0.19181 0.19496 0.19640 0.20004 0.20286 0.20848 0.21328 0.21722 0.21884 0.22317 0.22641 0.23330 0.23577 0.24001 0.24178 0.24760 0.25215 0.25917 0.26445 0.26975 0.27982 0.28311 0.28866 0.29471 0.30014 0.30445 0.30895 0.31574 0.31888 0.32707 0.34180 0.34570 0.35043 0.36014 0.36732 0.36821 0.37079 0.37383 0.37826 0.38764 0.39210 0.39704 0.40521 0.40675 0.41413 0.42350 0.42860 0.43651 0.44272 0.44710 0.46225 0.46782 0.47013 0.47711 0.48052 0.49253 0.49563 0.50410 0.51230 0.52072 0.52662 0.53536 0.53643 0.54523 0.56643 0.57682 0.58557 0.60322 0.68311 0.71525 0.72248 0.74500 0.77029 0.81924 0.83735 0.84372 0.85664 0.86592 0.88389 0.89378 0.90141 0.91140 0.91555 0.92141 0.94321 0.94953 0.96050 0.96921 0.98364 0.98657 1.00136 1.01448 1.02457 1.02791 1.03718 1.04892 1.06134 1.06715 1.07214 1.07823 1.08569 1.08761 1.09876 1.10019 1.11279 1.12788 1.13631 1.14841 1.15759 1.16378 1.17929 1.18812 1.20623 1.21313 1.23001 1.23075 1.24212 1.25625 1.27716 1.29791 1.31946 1.33306 1.34225 1.37967 1.40916 1.49179 1.52767 1.55421 1.68675 1.73998 1.76840 22.41076 22.45434 22.50370 22.51963 22.56480 22.56744 22.60244 22.60667 22.63172 22.63522 22.64805 22.65546 22.66871 22.67347 22.68561 22.69408 22.70262 41.52620 41.55512 41.55944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274864 -0.288702 -0.254651 -0.013812 -0.484268 -0.412134 -0.445296 -0.404926 -0.303532 0.046529 -0.380200 -0.368255 -0.723454 -0.369268 -0.369469 -0.519758 -0.346598 0.253512 -0.359033 -0.694429 0.203407 0.232062 0.216796 0.199056 0.230782 0.220443 0.226230 0.247524 0.183024 0.187680 0.223366 0.228559 0.199619 0.200118 0.187796 0.192344 0.224559 0.242780 0.213598 0.223531 0.198480 0.175915 0.194824 0.231955 0.233509 0.178240 0.192790 0.198712 0.190559 0.205501 0.212102 0.216747 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 O O O C C C C C C C C C C C C C C C C C -0.274864 -0.288702 -0.254651 0.189595 -0.035410 0.017705 0.001377 0.025622 0.107514 0.275088 0.019537 0.011885 -0.042517 0.052744 0.001270 -0.054295 0.024432 0.253512 0.030238 -0.060079 0.00000 -9.84803137e-01 2.34012063e-01 8.89610473e-02 2.21251099e+02 -1.82469327e+00 1.93129653e+02 -4.77959953e+00 -1.19325814e+00 1.60903120e+02 -10.1430 -6.6593 -0.0009 -0.0007 0.0003 4.9694 10.2633 19.5178 33.0198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2329 19.3070 33.0069 35.5028 39.7695 50.1399 51.7653 63.8343 71.8148 85.5147 111.2477 121.5104 126.8840 140.7525 154.8636 166.2598 188.8955 204.5007 219.2773 232.9508 243.9235 252.1026 259.1884 295.6103 325.7286 366.1797 412.3585 426.3190 454.5749 466.9619 486.9349 508.6261 563.0077 573.7950 618.3273 640.1645 720.2760 728.6350 731.7703 756.2236 765.4424 813.8203 815.0466 855.3230 857.0142 868.2074 884.5289 891.4682 897.1050 915.1532 921.2741 929.0170 955.5327 978.2830 996.1401 1001.5578 1013.9010 1020.9575 1033.2991 1041.0206 1050.2494 1058.3545 1072.1251 1079.3375 1087.4502 1112.8230 1116.9398 1119.6587 1121.1101 1146.5251 1151.7352 1166.0934 1177.6141 1193.4249 1201.0652 1208.2684 1222.9992 1235.8748 1237.3870 1247.8127 1271.4764 1277.6305 1279.5803 1280.9814 1286.2698 1292.0443 1296.1851 1306.8471 1310.7866 1315.3902 1319.2288 1324.6526 1330.1573 1339.5930 1348.4116 1350.1815 1354.5583 1363.4978 1369.3057 1388.0874 1389.4855 1442.4235 1445.8521 1457.8451 1458.3960 1459.2862 1462.4584 1462.8180 1466.9017 1468.7187 1469.3047 1476.0634 1477.2238 1477.5192 1483.5688 1488.3190 1490.8863 1625.7656 2942.6350 2947.0770 2948.2758 2953.8668 2961.7041 2962.9744 2965.0559 2968.8951 2971.1044 2980.0729 2982.1955 2982.4023 2989.3135 2990.7481 2993.6853 2994.7162 3005.1924 3009.5065 3012.6285 3020.3217 3034.1662 3036.9261 3051.3766 3061.7621 3066.1455 3066.3832 3069.5600 3070.1949 3071.7840 3085.0923 3086.1198 3098.0664 3.2249 3.9191 3.4844 4.3483 4.1695 3.1340 2.3177 3.3592 3.1813 3.4406 1.6861 2.7740 3.0371 2.4001 2.0205 2.3741 2.8423 2.0435 1.2831 1.1274 2.4381 2.3431 3.7336 2.8792 2.8090 3.0695 3.3345 2.9650 2.8603 2.6219 2.7597 3.4214 3.3542 2.2730 2.6155 3.5844 1.0647 1.1337 1.8176 1.4528 2.4963 1.5823 1.7066 2.4463 2.2032 2.0017 1.4804 1.8630 1.9671 1.9861 1.9310 1.8638 1.5613 2.0362 1.8009 2.4518 2.6451 2.7105 2.0216 2.3267 2.0803 2.3624 2.4668 2.1722 1.9191 2.1840 2.3648 1.8690 2.1721 1.9911 1.4143 1.4656 1.8952 1.5115 1.5215 1.9060 1.3507 1.4314 1.3228 1.2657 1.2657 1.2503 1.2625 1.0771 1.1860 1.1641 1.0912 1.1980 1.3337 1.3152 1.2996 1.2783 1.3573 1.2957 1.4812 1.5283 1.6517 1.5543 1.7152 1.2309 1.2166 1.0801 1.0773 1.0883 1.0809 1.0802 1.0719 1.0811 1.0600 1.0775 1.0878 1.0754 1.0465 1.0461 1.0871 1.0902 1.0920 10.5733 1.0689 1.0592 1.0592 1.0599 1.0597 1.0646 1.0605 1.0841 1.0363 1.0646 1.0616 1.0932 1.0378 1.0921 1.0705 1.0633 1.0994 1.0614 1.0860 1.1024 1.1033 1.0936 1.1011 1.1000 1.1003 1.0957 1.1002 1.0972 1.0994 1.1048 1.0988 1.1009 0.0001 0.0009 0.0022 0.0032 0.0039 0.0046 0.0037 0.0081 0.0097 0.0148 0.0123 0.0241 0.0288 0.0280 0.0286 0.0387 0.0598 0.0504 0.0363 0.0360 0.0855 0.0877 0.1478 0.1482 0.1756 0.2425 0.3341 0.3175 0.3482 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1.4037 0.4312 2.3309 1.4423 5.8186 6.2259 7.9161 0.0985 2.2883 1.1231 3.5895 0.4570 3.4283 2.2232 1.3308 17.6424 0.3958 4.3425 2.4885 8.4741 6.9559 4.5297 5.7105 9.9678 14.4325 6.2583 1.4666 13.9415 10.7440 33.3282 10.6193 2.9586 14.8411 6.2946 63.8990 25.5109 10.2993 38.0067 8.1714 56.9128 4.1458 12.0563 0.6993 18.4540 41.9320 15.6578 12.4940 0.5734 25.3577 0.5292 4.7033 41.6280 2.7577 6.5601 109.9756 3.3730 25.0887 7.6351 4.8611 3.3710 2.8002 2.3444 1.0608 2.3833 0.6054 0.8059 2.3972 1.8833 2.2351 2.1953 5.4370 1.1682 0.5412 1.1455 19.6797 0.3224 0.9759 4.3347 20.6982 12.2957 15.7074 0.5235 2.5228 3.3312 4.3827 4.5820 4.5245 17.7535 0.7651 10.0874 1.7099 10.0824 12.1891 3.3570 15.8513 11.1660 201.2242 86.4721 3.3889 0.5334 12.3728 1.2478 13.9882 141.2754 30.8648 34.5404 41.8191 21.4283 3.0047 34.0081 5.3333 32.0228 34.7525 3.0515 29.6206 7.5103 2.9255 163.8394 8.0417 53.9369 26.3637 106.2297 33.3784 20.0757 55.9458 53.5032 59.5536 54.9060 21.6146 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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