Gaussian 09 GINC-KIMIK2030 CBGUSER 000215145 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:14,15,9,10,23,20,21,22,16,17,5,18,19,8,12,13,4,11,7,3,6,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,21.3,23.1/rA:50O1NCCCC3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s3;s5;s2;s2;s8;s7;s7;s9;s10;s12;s13;s11;s11;s16s17;s18;s19;s21s22;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16297.inp" -scrdir="/scratch/" chk=000215145.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 000215145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 6 6 9 10 4 6 7 24 5 25 26 8 27 28 12 13 11 29 30 14 31 32 15 33 34 18 19 16 35 17 36 37 38 39 40 41 42 20 43 20 44 21 45 22 46 47 23 48 23 49 50 1.2246 1.3964 1.4906 1.4834 1.5433 1.5356 1.512 1.1208 1.5326 1.1067 1.112 1.5368 1.11 1.1065 1.4025 1.4037 1.5047 1.1102 1.1083 1.5276 1.111 1.119 1.5293 1.1142 1.1143 1.4041 1.4032 1.3982 1.0878 1.3962 1.0931 1.099 1.0946 1.0958 1.0975 1.0972 1.0955 1.3979 1.0887 1.3993 1.0892 1.3967 1.0887 1.3977 1.0876 1.0879 1.399 1.0887 1.3981 1.0885 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 4 4 4 6 6 7 3 3 3 5 5 25 4 4 4 8 8 27 1 1 2 3 3 12 5 5 5 11 11 29 2 2 2 14 14 31 2 2 2 15 15 33 8 8 18 7 7 16 7 7 17 9 9 9 37 37 38 10 10 10 40 40 41 12 12 20 13 13 20 11 11 21 11 11 22 16 16 17 18 18 23 19 19 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 10 6 7 24 7 24 24 5 25 26 25 26 26 8 27 28 27 28 28 2 3 3 12 13 13 11 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 18 19 19 16 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 20 44 44 21 45 45 22 46 46 17 47 47 23 48 48 23 49 49 22 50 50 118.8236 124.23 116.892 109.723 110.1594 107.8612 109.5263 109.5731 109.9752 111.6889 109.3301 109.1451 110.4363 109.8313 106.253 111.2029 109.6987 110.6008 109.4305 109.6411 106.1341 119.3802 122.3379 118.2809 119.8498 120.4562 119.6887 110.6923 109.8045 110.1049 110.1903 110.7123 105.2003 111.7767 108.8427 108.2952 110.8757 109.6596 107.2512 111.6218 108.9671 109.8168 109.9095 110.6141 105.7304 120.1147 120.3974 119.487 119.9891 120.3413 119.6674 120.0585 119.6768 120.2646 110.9842 112.4361 110.8872 107.2277 107.2708 107.8037 111.8804 111.6039 111.1256 106.7082 107.7172 107.5638 120.2461 119.7911 119.9627 120.2093 119.804 119.9867 120.1469 119.8747 119.9783 120.1318 120.0368 119.8314 119.8078 120.1248 120.0673 120.2408 119.8306 119.9287 120.2519 119.8107 119.9375 119.7412 120.108 120.1508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 6 6 6 7 7 7 24 24 24 4 4 7 7 24 24 4 4 6 6 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 13 13 3 3 12 12 5 5 29 29 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 8 8 19 19 8 8 18 18 7 7 35 35 7 7 36 36 12 12 43 43 13 13 44 44 11 11 45 45 11 11 46 46 18 18 48 48 19 19 49 49 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 3 3 3 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 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 1 3 1 3 14 31 32 14 31 32 15 33 34 15 33 34 5 25 26 5 25 26 5 25 26 1 2 1 2 1 2 12 13 12 13 12 13 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 16 35 16 35 17 36 17 36 18 19 18 19 18 19 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 45 21 45 22 46 22 46 20 43 20 43 20 44 20 44 17 47 17 47 16 47 16 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50 -0.5621 179.0941 176.6691 -3.6747 98.1979 -138.9968 -22.7099 -79.2354 43.5699 159.8568 85.36 -153.0683 -37.6914 -97.3599 24.2118 139.5887 74.2024 -163.2682 -47.4356 -165.1433 -42.6139 73.2187 -45.101 77.4284 -166.739 27.391 -152.2544 -93.6459 86.7087 145.6382 -34.0072 105.9917 -73.1663 -133.2359 47.6061 -12.7646 168.0774 -179.6539 -58.4632 58.2742 58.4518 179.6425 -63.6202 -58.4131 62.7776 179.515 -179.2409 58.8784 -56.4989 59.4114 -62.4692 -177.8466 -56.6139 -178.4946 66.1281 -179.3619 0.0902 -0.1974 179.2547 179.4129 -0.6984 0.2536 -179.8578 -82.5771 97.0811 39.0769 -141.265 155.0348 -25.307 -59.4843 60.6186 -178.6087 178.8755 -61.0216 59.751 60.6272 -179.2698 -58.4972 -61.4465 58.0428 178.1065 177.5288 -62.9819 57.0817 61.1498 -179.3609 -59.2972 179.857 -0.0406 0.1957 -179.7019 -179.8826 0.1271 -0.2223 179.7874 0.0035 179.8921 -179.4524 0.4363 -0.1159 179.9449 179.9961 0.0569 0.135 -179.9718 -179.7534 0.1398 -0.0787 -179.972 179.8604 -0.0328 -0.0493 179.9164 179.8482 -0.1861 0.1027 -179.8625 -179.907 0.1278 -0.0717 179.8917 179.9627 -0.0739 0.045 -179.9184 -179.9898 0.0468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 15757 LenP2D= 48394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.65D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00301 0.00349 0.00378 0.00385 0.00439 0.00538 0.00588 0.00664 0.00703 0.00872 0.01466 0.01510 0.02036 0.02053 0.02079 0.02082 0.02087 0.02090 0.02104 0.02105 0.02107 0.02109 0.02113 0.02114 0.02115 0.02117 0.02121 0.02123 0.02458 0.03532 0.03630 0.03787 0.04114 0.04132 0.04426 0.04643 0.04704 0.04779 0.05238 0.05317 0.05388 0.05421 0.05525 0.05542 0.05577 0.05693 0.06284 0.08244 0.08322 0.09202 0.09376 0.09554 0.12148 0.12205 0.12776 0.12843 0.13017 0.15486 0.15765 0.15964 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16012 0.16042 0.16073 0.17459 0.18387 0.21301 0.21883 0.21985 0.21995 0.22000 0.22008 0.22055 0.22338 0.22548 0.23336 0.23550 0.23943 0.24542 0.25008 0.25156 0.27034 0.28349 0.28593 0.28933 0.29274 0.29562 0.29940 0.31129 0.31485 0.31730 0.32108 0.32219 0.32400 0.32467 0.32489 0.32569 0.32626 0.32775 0.32955 0.33019 0.33533 0.33677 0.33817 0.33986 0.34165 0.34175 0.34235 0.34426 0.34491 0.34918 0.34933 0.34966 0.34982 0.35019 0.35057 0.35084 0.35121 0.35335 0.38015 0.41593 0.41645 0.41654 0.41678 0.44986 0.45291 0.45484 0.45786 0.45892 0.45951 0.46112 0.46523 0.50586 0.76748 RFO step: Lambda=-5.82247368D-08. 1 2 3 0.00171449 0.00000115 0.00000000 0.00000066 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 R49 R50 R51 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 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 2.41238 2.62248 2.80696 2.79906 2.93904 2.92818 2.90019 2.09089 2.91571 2.09489 2.08995 2.93660 2.09119 2.09787 2.68004 2.68307 2.87562 2.09392 2.09340 2.91691 2.09073 2.08402 2.92005 2.09117 2.08403 2.68345 2.68107 2.67161 2.07516 2.66824 2.07208 2.08445 2.08961 2.08936 2.08763 2.08782 2.08964 2.67131 2.07138 2.67425 2.07137 2.66930 2.07395 2.67238 2.07413 2.07086 2.67380 2.07161 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3.08368 -0.03450 1.56210 -2.58389 -0.54432 -1.53783 0.59937 2.63894 1.63244 -2.53764 -0.53466 -1.55396 0.55914 2.56212 1.16468 -2.98578 -0.95545 -2.98504 -0.85231 1.17802 -0.91941 1.21331 -3.03954 0.55694 -2.60798 -1.58529 1.53298 2.61578 -0.54914 1.80917 -1.29145 -2.34458 0.83799 -0.24705 2.93552 3.12279 -1.04900 0.99989 1.00782 3.11922 -1.11507 -1.05151 1.05988 3.10878 3.10296 0.97819 -1.04386 0.98608 -1.13869 3.12245 -1.04409 3.11432 1.09227 -3.10035 0.03011 0.00108 3.13154 3.10179 -0.04513 0.00049 3.13675 -1.39540 1.70947 0.70967 -2.46864 2.76325 -0.41507 -1.07539 1.02721 3.12330 3.09793 -1.08266 1.01344 1.01102 3.11362 -1.07348 -1.08250 1.00877 3.10172 3.10918 -1.08274 1.01020 1.07421 -3.11770 -1.02476 3.10526 -0.03977 -0.00069 3.13747 -3.10365 0.04292 0.00198 -3.13463 -0.00153 3.13923 -3.13197 0.00879 -0.00162 3.14080 -3.13782 0.00460 0.00039 -3.14139 -3.14036 0.00104 0.00117 -3.14024 -3.14125 0.00053 -0.00128 3.13661 -3.13942 -0.00152 -0.00130 -3.13763 3.13529 -0.00104 0.00197 3.13871 -3.13592 0.00082 -0.00070 -3.13744 3.13562 -0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.006372 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364241e-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 R49 R50 R51 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 6 6 9 10 4 6 7 24 5 25 26 8 27 28 12 13 11 29 30 14 31 32 15 33 34 18 19 16 35 17 36 37 38 39 40 41 42 20 43 20 44 21 45 22 46 47 23 48 23 49 50 1.2766 1.3878 1.4854 1.4812 1.5553 1.5495 1.5347 1.1065 1.5429 1.1086 1.106 1.554 1.1066 1.1101 1.4182 1.4198 1.5217 1.1081 1.1078 1.5436 1.1064 1.1028 1.5452 1.1066 1.1028 1.42 1.4188 1.4138 1.0981 1.412 1.0965 1.103 1.1058 1.1056 1.1047 1.1048 1.1058 1.4136 1.0961 1.4151 1.0961 1.4125 1.0975 1.4142 1.0976 1.0959 1.4149 1.0963 1.414 1.0963 1.096 -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 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 6 6 9 4 4 4 6 6 7 3 3 3 5 5 25 4 4 4 8 8 27 1 1 2 3 3 12 5 5 5 11 11 29 2 2 2 14 14 31 2 2 2 15 15 33 8 8 18 7 7 16 7 7 17 9 9 9 37 37 38 10 10 10 40 40 41 12 12 20 13 13 20 11 11 21 11 11 22 16 16 17 18 18 23 19 19 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 10 6 7 24 7 24 24 5 25 26 25 26 26 8 27 28 27 28 28 2 3 3 12 13 13 11 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 18 19 19 16 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 20 44 44 21 45 45 22 46 46 17 47 47 23 48 48 23 49 49 22 50 50 118.0202 124.8416 117.0901 109.8459 111.0834 107.4596 110.2491 109.8041 108.339 113.1236 108.2259 108.2952 110.0371 109.431 107.561 112.3046 109.3949 110.2409 108.847 108.9034 106.9977 121.0631 120.6911 118.2317 120.4499 120.7618 118.7476 112.3849 108.1341 108.973 110.1065 110.169 106.899 112.468 107.9626 107.5575 110.7227 109.5383 108.4604 113.178 107.3972 109.6376 109.5798 110.7269 106.0195 120.4215 121.2545 118.2915 120.8249 119.4967 119.6754 120.4848 119.1435 120.371 109.9549 111.5916 110.3184 108.5161 108.3386 108.0319 111.0547 111.043 110.4991 107.7052 108.3456 108.0749 120.0468 119.8914 120.0617 120.3954 119.7187 119.8859 120.9869 119.2254 119.7874 120.9766 119.2782 119.7446 119.5005 120.22 120.2795 120.1463 119.8927 119.9607 120.1317 119.8936 119.974 119.4669 120.2708 120.2617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 6 6 6 7 7 7 24 24 24 4 4 7 7 24 24 4 4 6 6 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 13 13 3 3 12 12 5 5 29 29 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 8 8 19 19 8 8 18 18 7 7 35 35 7 7 36 36 12 12 43 43 13 13 44 44 11 11 45 45 11 11 46 46 18 18 48 48 19 19 49 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 3 3 3 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 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 1 3 1 3 14 31 32 14 31 32 15 33 34 15 33 34 5 25 26 5 25 26 5 25 26 1 2 1 2 1 2 12 13 12 13 12 13 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 16 35 16 35 17 36 17 36 18 19 18 19 18 19 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 45 21 45 22 46 22 46 20 43 20 43 20 44 20 44 17 47 17 47 16 47 16 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 -0.7431 -179.3844 176.652 -1.9893 89.4266 -148.1204 -31.2667 -88.1721 34.2808 151.1346 93.5541 -145.3703 -30.6079 -89.0288 32.0468 146.8092 66.7778 -171.024 -54.7005 -170.9796 -48.7814 67.5421 -52.636 69.5622 -174.1143 31.8814 -149.472 -90.8553 87.7913 149.8508 -31.5027 103.6388 -74.0114 -134.3529 47.9969 -14.1723 168.1775 178.9168 -60.1128 57.2831 57.7364 178.7067 -63.8973 -60.2467 60.7236 178.1195 177.8164 56.074 -59.778 56.5315 -65.2109 178.9371 -59.7892 178.4684 62.6164 -177.6355 1.7286 0.0615 179.4256 177.7181 -2.5833 0.0285 179.7272 -80.0223 97.8669 40.59 -141.5208 158.2508 -23.86 -61.6448 58.8223 178.924 177.4733 -62.0596 58.042 57.9028 178.3699 -61.5284 -62.0178 57.8014 177.718 178.1479 -62.0329 57.8837 61.5476 -178.6332 -58.7166 177.9127 -2.2785 -0.0381 179.7708 -177.8214 2.4617 0.1116 -179.6054 -0.0879 179.8643 -179.4509 0.5013 -0.0926 179.9536 -179.7875 0.2587 0.0235 -179.9855 -179.9287 0.0624 0.0661 -179.9249 -179.9802 0.0288 -0.0736 179.7133 -179.8813 -0.0944 -0.0736 -179.7718 179.642 -0.0562 0.1124 179.8296 -179.6744 0.0428 -0.0397 -179.757 179.6583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:14,15,9,10,23,20,21,22,16,17,5,18,19,8,12,13,4,11,7,3,6,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,21.3,23.1/rA:50O1NCCCC3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s3;s5;s2;s2;s8;s7;s7;s9;s10;s12;s13;s11;s11;s16s17;s18;s19;s21s22;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264433 0.000000 2.422694 2.517918 0.000000 2.804261 3.764674 1.543323 0.000000 3.359191 4.169239 2.545406 1.532626 0.000000 1.224619 1.396429 1.535568 2.517808 3.146872 0.000000 3.249167 3.262735 1.511959 2.505241 3.856322 2.489178 0.000000 4.435122 5.623147 3.909969 2.532668 1.536797 4.504491 5.025140 0.000000 2.726373 1.490596 3.891788 4.953779 5.212231 2.485749 4.584137 6.553341 0.000000 3.643430 1.483431 2.962253 4.402737 4.789382 2.545800 3.457147 6.321866 2.534311 0.000000 5.411592 6.398329 5.047357 3.863180 2.501975 5.476301 6.312060 1.504658 7.192168 7.039535 0.000000 4.580220 4.119498 2.522707 3.473891 4.682302 3.660949 1.402531 5.833289 5.510299 3.801424 7.056643 0.000000 3.260493 3.807192 2.531413 3.184304 4.653713 2.947366 1.403728 5.633561 4.831698 4.309704 7.017299 2.426472 0.000000 3.517775 2.499017 4.713995 5.884031 6.424987 3.385294 4.967056 7.746998 1.527633 3.241200 8.530048 5.825557 4.892507 0.000000 4.413357 2.492215 3.471372 4.646664 4.587913 3.333375 4.316043 6.087668 3.417217 1.529287 6.526557 4.499590 5.411060 4.465463 0.000000 5.601620 5.200803 3.808824 4.654402 5.972611 4.797504 2.425362 7.013877 6.474632 4.846493 8.308293 1.398189 2.796660 6.508455 5.693446 0.000000 4.587407 4.956055 3.813461 4.442198 5.949209 4.277828 2.425524 6.848266 5.907615 5.252031 8.273968 2.797740 1.396198 5.689201 6.434624 2.420049 0.000000 5.490476 6.572418 5.691703 4.640060 3.265791 5.754803 7.053046 2.521027 7.091509 7.376196 1.404116 7.947739 7.647872 8.465160 6.870799 9.229125 8.971647 0.000000 6.593434 7.309189 5.844467 4.729109 3.400808 6.479630 7.048504 2.523791 8.208825 7.726112 1.403178 7.568243 7.904404 9.581201 7.011945 8.806506 9.095341 2.424880 0.000000 5.607855 5.555941 4.315265 5.052672 6.515021 5.049153 2.803364 7.461725 6.649595 5.483559 8.855009 2.424461 2.423493 6.449694 6.558169 1.397876 1.399268 9.690105 9.504107 0.000000 6.713672 7.605111 6.917862 5.953369 4.505236 6.936911 8.324266 3.805171 8.026612 8.324377 2.427380 9.154616 8.985895 9.458990 7.637567 10.468538 10.320399 1.396706 2.796287 11.000287 0.000000 7.640854 8.249607 7.044739 6.023754 4.604644 7.548592 8.321407 3.807648 9.027542 8.636176 2.427241 8.828951 9.205660 10.468220 7.765378 10.099827 10.428827 2.795989 1.397699 10.838192 2.419176 0.000000 7.696962 8.385843 7.518717 6.547698 5.060297 7.752864 8.894546 4.311110 8.948828 8.913033 2.806458 9.553765 9.692644 10.416113 8.057927 10.866982 10.987727 2.424061 2.424305 11.527407 1.398972 1.398107 0.000000 3.251874 2.663272 1.120801 2.167744 2.653500 2.183416 2.167953 4.115709 4.119356 2.608918 5.035851 2.610205 3.444003 5.078329 2.695118 4.003261 4.588045 5.748993 5.621808 4.813086 6.846071 6.740837 7.288251 0.000000 3.819198 4.644250 2.176578 1.106742 2.181363 3.459198 2.613798 2.774616 5.926721 5.066591 4.165641 3.247602 3.325608 6.765802 5.273177 4.295751 4.354516 5.177716 4.799237 4.763553 6.464317 6.166942 6.888736 2.611828 0.000000 2.454951 4.036280 2.178074 1.111979 2.177563 2.650524 2.856135 2.767049 5.007369 4.948434 4.165249 4.047083 3.025211 5.805865 5.401316 5.053030 4.280059 4.748967 5.225596 5.151853 6.129105 6.505353 6.892148 3.081153 1.774895 0.000000 2.848102 3.682715 2.777962 2.174355 1.109970 2.801331 4.228521 2.174556 4.487367 4.500142 2.742248 5.198719 4.925312 5.799901 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7.027573 9.174662 8.539983 1.097486 3.432063 9.443159 2.177149 3.917377 3.443113 5.858198 5.183696 4.356159 2.805617 3.961642 2.567281 3.773748 6.933807 5.653205 8.098856 7.522579 7.975748 6.608871 7.462801 8.505687 8.089931 6.275897 6.954219 8.016696 10.045613 8.998656 0.000000 6.899456 7.470829 5.908050 4.775676 3.615866 6.671564 7.055303 2.766882 8.461103 7.760903 2.177308 7.467906 7.976612 9.778202 7.172465 8.675007 9.115244 3.432711 1.097581 9.434838 3.917505 2.178234 3.443193 5.648852 4.626391 5.374529 4.261049 3.269245 3.697486 2.457165 8.750304 8.119044 8.853833 7.692974 7.027821 7.961715 9.703787 10.257766 10.540024 6.081072 7.511518 7.730164 9.163576 9.897623 4.340016 0.000000 6.696839 6.702051 5.478156 6.179045 7.688762 6.213581 3.944129 8.582434 7.711141 6.631281 10.042758 3.443408 3.446402 7.336335 7.859884 2.181404 2.183442 10.828690 10.792499 1.095852 12.185183 12.154057 12.801093 5.922950 5.876687 6.142320 8.140545 7.960730 8.512749 8.384394 8.502716 8.243974 6.859870 5.696358 4.347697 4.354288 6.720893 6.962779 8.315998 7.903128 8.778719 8.057486 2.514249 2.513872 10.477695 10.413200 0.000000 6.925618 7.943709 7.656793 6.740193 5.342473 7.353982 9.086882 4.729722 8.083253 8.818630 3.454719 10.090865 9.586176 9.386449 8.310394 11.397544 10.950845 2.177263 3.916172 11.792926 1.096251 3.438147 2.180137 7.759954 7.368144 6.780555 4.828916 5.604464 4.834670 5.573748 8.261619 7.235762 9.684149 9.310953 9.955194 9.022224 9.396162 10.252251 9.667118 7.552865 8.008451 9.213321 12.200354 11.452925 2.504092 5.013731 12.850174 0.000000 8.550044 9.000413 7.937118 6.932959 5.532813 8.404236 9.247337 4.740304 9.744917 9.294264 3.454802 9.718265 10.178863 11.188926 8.430046 10.997901 11.405531 3.916207 2.178806 11.785799 3.438454 1.096329 2.179532 7.601094 6.986650 7.476744 5.797005 5.136084 5.520700 4.781309 9.835126 9.291267 10.321863 9.446921 9.210609 10.056617 11.259607 11.746425 11.794678 7.388212 8.493891 8.961085 11.482966 12.172978 5.013686 2.505114 12.797237 4.346584 0.000000 8.569117 9.208340 8.661555 7.715670 6.201843 8.692889 10.105027 5.471344 9.589876 9.762086 3.950193 10.848508 10.861111 11.026922 8.943785 12.187283 12.196618 3.444632 3.445263 12.814218 2.183250 2.182338 1.095991 8.490239 8.088523 8.037950 6.024100 6.070356 5.953671 5.957882 9.627240 8.925269 10.695327 10.157190 10.483139 10.504725 11.136072 11.751242 11.420980 8.045430 8.723376 9.642981 12.828146 12.847324 4.349192 4.349354 13.871292 2.514863 2.514069 0.000000 0.3586754 0.1206243 0.1048382 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= 268 269 269 271 272 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 18528 NPrTT= 93229 LenC2= 15699 LenP2D= 48085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.21D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 272 272 272 272 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.651758669291 -944.714354212091 -0.062595542799 -944.964039407244 -0.249685195154 -943.990338566807 0.973700840438 -945.035279364010 -1.044940797204 -945.126537411158 -0.091258047148 -945.129714560093 -0.003177148935 -945.130020152410 -0.000305592317 -945.130086554529 -0.000066402120 -945.130090992643 -0.000004438114 -945.130253230819 -0.000162238176 -945.130253452947 -0.000000222127 -945.130253487187 -0.000000034240 -945.130253697614 -0.000000210427 -945.130253717219 -0.000000019605 -945.130253717770 -0.000000000551 -945.130253717894 -0.000000000125 -945.130253717894 0.000000000000 -945.130253718 18 9.409413897085e+02 -5.891991561197e+03 2.158322881935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67663809e-01 4.27090825e-01 -1.17369087e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019125563 -0.001599921 0.068160300 0.004365600 0.003622437 -0.005507910 -0.004635264 -0.000134604 -0.008030029 -0.000381288 -0.000684779 0.003192532 0.003221022 0.001706184 0.004034043 0.013333041 0.012656613 -0.055353468 -0.004978700 0.006017436 -0.005102069 -0.000027123 -0.004248586 0.004926710 -0.010804939 -0.003105356 0.003431152 0.004887948 -0.004815314 0.002281077 0.006429245 -0.008296758 0.005427363 0.000485130 -0.001188820 -0.003175171 -0.002984054 0.002628563 0.008680631 0.003822757 -0.000938804 0.005198701 -0.002993143 0.002615547 -0.004826695 0.003826334 -0.004633028 -0.009307412 0.004321393 -0.001205327 0.008669894 0.001872838 0.002600256 0.002713387 0.000666052 -0.001858239 -0.002401723 0.009350367 -0.005088631 0.000584964 -0.004128279 0.008759348 0.005203772 -0.005158319 -0.004074038 -0.008948308 -0.008909865 0.003203588 -0.002460021 0.004286996 -0.003484528 0.008986186 -0.000240041 -0.000187356 -0.002451434 -0.000148496 0.001783326 -0.003445703 -0.000139032 -0.001713878 0.000512020 -0.000235539 -0.001463928 -0.001986904 0.001447869 0.002530825 -0.001365298 0.000636637 0.000883228 -0.002563282 0.001177582 -0.002433497 -0.000345941 0.005895804 -0.002132342 -0.008378688 -0.003934872 -0.003437812 0.002705365 -0.002979252 0.004751312 0.001585006 -0.003784345 0.001381778 -0.005058216 -0.000908868 0.001290339 0.001334554 -0.000770738 -0.003183148 0.002093256 0.003893196 0.000954949 -0.006284454 -0.000292621 0.006354878 0.002472053 -0.002314787 -0.003501596 0.000399732 -0.001417028 0.004955467 0.001772990 0.002745653 0.000010995 -0.006694085 0.002271767 -0.002077707 -0.004203044 0.002423847 -0.000525260 0.003991662 0.003051046 0.001432392 0.004533146 0.003059541 -0.005104317 -0.002241352 0.004823264 -0.002597200 0.000017566 -0.002446758 0.003858876 0.002643174 -0.003024505 -0.002148275 -0.004032648 -0.005531510 0.001864709 -0.001387380 0.068160300 0.008486018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.141322998413 -945.141379364884 -0.000056366470 -945.141608369285 -0.000229004401 -945.141597235182 0.000011134103 -945.141610043994 -0.000012808811 -945.141610387033 -0.000000343040 -945.141610456094 -0.000000069061 -945.141610465860 -0.000000009765 -945.141610466217 -0.000000000358 -945.141610466279 -0.000000000061 -945.141610466277 0.000000000002 -945.141610466 11 9.400548614505e+02 -5.853403404725e+03 2.139567948551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721125 -14.026812 -9.988259 -9.941259 -9.928236 -9.916739 -9.914751 -9.906791 -9.905896 -9.905622 -9.904918 -9.904461 -9.899012 -9.898877 -9.898321 -9.897782 -9.897465 -9.895994 -9.894505 -9.890396 -9.887535 -9.885606 -9.884970 -0.935291 -0.847833 -0.778901 -0.768886 -0.731626 -0.705436 -0.699071 -0.673057 -0.672228 -0.667942 -0.664683 -0.633294 -0.593192 -0.583525 -0.566870 -0.546259 -0.536904 -0.530483 -0.520012 -0.508503 -0.476706 -0.464097 -0.450658 -0.446040 -0.437334 -0.412372 -0.409868 -0.403141 -0.401576 -0.395003 -0.388679 -0.382415 -0.375066 -0.371957 -0.369489 -0.367075 -0.363602 -0.353312 -0.347021 -0.339547 -0.337549 -0.334184 -0.325152 -0.316960 -0.316072 -0.311757 -0.307132 -0.306033 -0.301391 -0.298289 -0.291711 -0.290204 -0.284355 -0.275541 -0.273550 -0.225109 -0.220588 -0.217190 -0.207478 -0.199299 -0.191226 -0.039705 -0.037821 -0.029725 -0.027242 -0.014290 0.064758 0.080383 0.090302 0.093258 0.094904 0.095454 0.099803 0.100223 0.105210 0.106920 0.113850 0.118224 0.129088 0.129902 0.133883 0.136805 0.140239 0.143855 0.147769 0.150923 0.152340 0.156040 0.158951 0.164973 0.167530 0.171014 0.173928 0.178908 0.182002 0.185380 0.188907 0.194751 0.199257 0.201621 0.210911 0.214751 0.220958 0.223415 0.231190 0.232989 0.234428 0.243518 0.252516 0.254441 0.255594 0.260981 0.271099 0.271749 0.277347 0.281246 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1.310700 1.360714 1.365180 1.384538 1.405589 1.444124 1.461377 1.497674 1.551208 1.568270 1.795569 22.308928 22.362786 22.487231 22.519653 22.533214 22.538009 22.558744 22.561809 22.564051 22.590840 22.621011 22.641389 22.648094 22.659483 22.682978 22.687083 22.693820 22.708384 22.730925 22.783032 22.786389 31.536650 41.610763 29.117311 22.046020 15.957049 15.958746 15.958910 15.954997 15.955494 15.955742 15.954835 15.955660 15.956015 15.955932 15.954227 15.956041 15.955917 15.957161 15.956394 15.955087 15.954907 15.956819 15.957096 15.957569 15.957234 2.389170 2.072611 1.475108 1.472503 1.422983 1.442386 1.474155 1.581523 1.560600 1.574486 1.602420 1.580605 1.516322 1.425079 1.498546 1.415140 1.427579 1.490217 1.397375 1.328012 1.363473 1.042926 1.031001 1.155601 1.201569 1.084773 1.312901 1.167078 1.266106 1.211678 1.273916 1.157634 1.178938 1.290228 1.367019 1.258546 1.214333 1.165440 1.375789 1.240621 1.216895 1.290176 1.183005 1.154565 1.422859 1.164121 1.213113 1.244301 1.316157 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13249 0.85920 0.96629 0.87501 1.05653 1.29839 1.02726 0.39336 0.45452 0.23782 1.15922 0.83102 0.82122 0.70918 1.13988 0.95989 0.96922 0.38247 0.06086 0.09165 1.17427 0.81387 0.71624 0.69745 0.87158 0.85714 0.91468 0.05782 0.07624 0.16943 1.17431 0.81413 0.72352 0.65308 0.84488 0.88243 0.92618 0.04282 0.16478 0.18991 1.17431 0.81417 0.72476 0.62818 0.84898 0.89746 0.90568 0.04322 0.16181 0.18071 1.17455 0.81399 0.78340 0.29891 0.74330 0.88161 0.84783 0.15726 0.06459 0.03131 1.17442 0.81387 0.75421 0.40990 0.86296 0.79286 0.91603 -0.08080 0.12222 -0.26984 1.17426 0.81415 0.72044 0.70024 0.85953 0.89384 0.92101 0.06828 0.18067 0.24110 1.17432 0.81427 0.73488 0.62451 0.92353 0.79169 0.91573 0.13525 0.09343 0.14520 1.17431 0.81425 0.73301 0.64916 0.89671 0.96763 0.77093 0.13357 0.20734 0.05056 1.17443 0.81395 0.75746 0.39951 0.88115 0.83095 0.85676 -0.09752 -0.02503 -0.09523 1.17439 0.81403 0.75019 0.55539 0.88648 0.80757 0.91926 0.13813 0.20924 0.20578 1.17437 0.81400 0.75142 0.56558 0.88406 0.80388 0.92837 0.09118 0.19801 0.18366 1.17425 0.81438 0.72679 0.67788 0.86911 0.92644 0.91061 0.13583 0.22525 0.20090 1.17426 0.81437 0.72684 0.67609 0.89024 0.92316 0.89163 0.16234 0.22653 0.16488 1.17442 0.81414 0.75462 0.52627 0.87991 0.79976 0.92383 0.07891 0.20532 0.07396 1.17442 0.81411 0.75467 0.53323 0.88218 0.79354 0.92734 0.07348 0.17385 0.10812 1.17439 0.81404 0.75164 0.55289 0.89540 0.83980 0.87608 0.12199 0.15674 0.21935 1.17440 0.81405 0.75171 0.55204 0.89126 0.85218 0.86604 0.10516 0.24039 0.18265 1.17442 0.81417 0.75452 0.53749 0.89492 0.80363 0.90418 0.16572 0.21469 -0.01673 1.17442 0.81415 0.75526 0.52177 0.88918 0.84640 0.86667 0.04473 0.20150 0.11956 1.17442 0.81415 0.75535 0.51808 0.89223 0.83736 0.87221 0.08005 0.11514 0.16898 1.17442 0.81418 0.75413 0.53317 0.90461 0.83989 0.85887 0.15921 0.13484 0.07264 0.51699 0.26988 0.51325 0.27881 0.50997 0.25355 0.51355 0.24289 0.51386 0.29339 0.51193 0.27488 0.51390 0.28242 0.51660 0.28149 0.50912 0.23303 0.51502 0.26175 0.51703 0.22518 0.51677 0.25162 0.51209 0.21438 0.50867 0.23949 0.51081 0.28387 0.50911 0.27592 0.51028 0.26711 0.50992 0.26942 0.50890 0.27351 0.51638 0.25979 0.51608 0.25902 0.51579 0.24629 0.51670 0.25316 0.51597 0.25624 0.51646 0.26161 0.51657 0.26261 0.51624 0.25872 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300867 -0.124610 -0.348715 -0.416025 -0.379291 0.203239 0.504157 -0.573519 -0.352823 -0.397474 0.503555 -0.460450 -0.394535 -0.661444 -0.650340 -0.231140 -0.234926 -0.402318 -0.429891 -0.247012 -0.233646 -0.227970 -0.245962 0.213123 0.207938 0.236476 0.243558 0.192756 0.213188 0.203678 0.201914 0.257849 0.223231 0.257790 0.231605 0.273532 0.251839 0.205320 0.214975 0.222609 0.220655 0.217592 0.223829 0.224904 0.237919 0.230135 0.227797 0.221934 0.220818 0.225042 0.00000 7.20960891e-01 4.86775979e-01 -1.29079165e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8325 1.2373 -3.2809 3.9564 -133.8834 -130.8799 -134.8346 -1.5448 -0.8506 -0.0360 -0.6841 2.3194 -1.6353 -1.5448 -0.8506 -0.0360 13.3818 19.6738 -1.4024 22.9510 -1.2465 -11.9414 10.5511 -16.3265 -7.2295 -22.4301 -9974.1339 -2900.8380 -1218.5147 -582.6051 240.5709 -102.7179 34.8462 20.0214 -0.6459 -2167.3419 -1841.6996 -675.9745 110.7439 -1.4806 -73.8834 0 -945.1416105 4.022E-9 1.593E-5 -0.5086149,1.7244312,-1.2158163,-1.1484905,-0.6324101,-0.0267909 C01 [X(C21H27N1O1)] 0.7209609 0.486776 -1.2907916 @ -0.000014039 0.000014567 -0.000024412 -0.000019265 -0.000007124 0.000071274 -0.000004258 -0.000072912 0.000003984 0.000009716 -0.000021591 0.000014260 -0.000014080 0.000012224 -0.000002922 0.000057520 0.000055874 -0.000028939 -0.000012468 0.000020404 0.000015464 0.000005502 0.000000038 0.000021292 0.000001083 -0.000009158 -0.000037392 -0.000016780 -0.000015244 0.000032699 -0.000001085 0.000000685 -0.000023719 0.000016624 -0.000004897 0.000008025 0.000020916 -0.000017772 -0.000009441 0.000009687 -0.000009982 -0.000005043 -0.000029801 0.000011454 -0.000024413 -0.000001956 0.000002022 0.000004005 -0.000007554 0.000004806 -0.000019139 -0.000012838 0.000018883 -0.000009033 0.000004597 0.000000311 0.000025762 -0.000008948 0.000008100 -0.000005414 0.000017679 -0.000010644 0.000010755 -0.000014685 0.000015744 0.000016909 0.000001448 -0.000018841 -0.000001062 -0.000015667 0.000002711 -0.000016911 -0.000004285 0.000009869 -0.000006806 0.000002912 0.000006606 -0.000019049 -0.000000428 0.000005739 -0.000001112 0.000007117 -0.000005738 0.000014297 -0.000002473 -0.000008398 -0.000006042 0.000001161 0.000006034 -0.000004484 0.000008093 0.000001869 -0.000002678 -0.000003702 -0.000006891 0.000022933 -0.000002803 0.000005916 -0.000011919 0.000006398 -0.000011080 -0.000009100 0.000003439 -0.000002725 0.000010088 0.000004375 0.000001263 -0.000007098 0.000006179 0.000012317 -0.000018460 -0.000010358 0.000006153 0.000013841 0.000001661 0.000000571 -0.000008440 0.000018831 0.000015148 -0.000000172 0.000003392 -0.000016853 -0.000009885 -0.000009789 -0.000000819 0.000006853 -0.000006040 0.000005982 0.000006133 -0.000001778 0.000000800 -0.000011980 -0.000003671 -0.000004599 0.000001039 -0.000007228 0.000004916 0.000010663 -0.000010755 0.000004482 -0.000003521 0.000007492 -0.000008521 -0.000003488 0.000008070 0.000000516 0.000015602 0.000012839 -0.000002215 0.000006196 282.2307999999998 AuxInfo=1/0/N:14,15,9,10,23,20,21,22,16,17,5,18,19,8,12,13,4,11,7,3,6,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,21.3,23.1/rA:50O1NCCCC3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s3;s5;s2;s2;s8;s7;s7;s9;s10;s12;s13;s11;s11;s16s17;s18;s19;s21s22;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000215145 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:14,15,9,10,23,20,21,22,16,17,5,18,19,8,12,13,4,11,7,3,6,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,21.3,23.1/rA:50O1NCCCC3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s3;s5;s2;s2;s8;s7;s7;s9;s10;s12;s13;s11;s11;s16s17;s18;s19;s21s22;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18217.inp" -scrdir="/scratch/" chk=000215145-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 000215145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000034 0.049417 0.014660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.682288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.6389466976 284 660 284 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:14,15,9,10,23,20,21,22,16,17,5,18,19,8,12,13,4,11,7,3,6,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,21.3,23.1/rA:50O1NCCCC3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s3;s5;s2;s2;s8;s7;s7;s9;s10;s12;s13;s11;s11;s16s17;s18;s19;s21s22;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320287 0.000000 2.459666 2.522167 0.000000 2.840051 3.767118 1.555275 0.000000 3.318972 4.125911 2.585396 1.542926 0.000000 1.276578 1.387759 1.549528 2.540912 3.119007 0.000000 3.284936 3.305219 1.534713 2.547839 3.929315 2.530316 0.000000 4.453100 5.623453 3.968828 2.572051 1.553979 4.530815 5.113461 0.000000 2.752924 1.485380 3.886835 4.951065 5.141533 2.463534 4.605279 6.534771 0.000000 3.700723 1.481197 2.971069 4.397677 4.765275 2.543329 3.522861 6.319072 2.530642 0.000000 5.380663 6.384334 5.140912 3.927468 2.555690 5.485259 6.439251 1.521713 7.128105 7.051911 0.000000 4.643802 4.195878 2.563744 3.514236 4.795570 3.725035 1.418218 5.937969 5.568706 3.912683 7.238007 0.000000 3.288080 3.876001 2.569094 3.251707 4.713604 3.008743 1.419821 5.725084 4.872490 4.405572 7.115972 2.442158 0.000000 3.406223 2.518210 4.665054 5.820808 6.305312 3.307296 4.935246 7.663661 1.543561 3.348877 8.405692 5.865082 4.839595 0.000000 4.556724 2.526528 3.665757 4.810344 4.735207 3.438445 4.553172 6.233253 3.369369 1.545226 6.686345 4.797498 5.641459 4.523763 0.000000 5.680247 5.317366 3.868189 4.710229 6.093398 4.889314 2.462692 7.124994 6.573753 5.009892 8.494278 1.413757 2.825682 6.592346 6.016531 0.000000 4.633448 5.064392 3.867727 4.514591 6.026393 4.363733 2.458376 6.946419 5.991006 5.399800 8.388493 2.818349 1.411972 5.694534 6.705699 2.443577 0.000000 5.407518 6.556978 5.770746 4.685952 3.313256 5.741957 7.138678 2.553506 7.016137 7.406146 1.420018 8.101742 7.675033 8.293558 7.055896 9.374714 9.006173 0.000000 6.582556 7.282373 5.978774 4.840116 3.483253 6.499628 7.252547 2.562965 8.114086 7.725525 1.418761 7.841500 8.090719 9.464505 7.135516 9.102335 9.316237 2.437019 0.000000 5.680397 5.687768 4.382374 5.124088 6.622812 5.151691 2.848277 7.572269 6.761074 5.663894 9.013131 2.449136 2.453222 6.520321 6.873668 1.413595 1.415150 9.783780 9.778027 0.000000 6.603539 7.563312 7.010917 6.017276 4.568793 6.906408 8.433475 3.857151 7.899245 8.343578 2.465168 9.352644 9.025051 9.243763 7.802348 10.662112 10.373716 1.412531 2.819942 11.129630 0.000000 7.598685 8.201818 7.184184 6.139348 4.694564 7.550072 8.531142 3.864649 8.891099 8.628976 2.465368 9.128331 9.382985 10.309997 7.874191 10.423714 10.645787 2.819897 1.414163 11.125608 2.443311 0.000000 7.612339 8.332113 7.641818 6.645182 5.144701 7.733232 9.063218 4.375384 8.797287 8.916167 2.854206 9.819715 9.805283 10.212931 8.187971 11.144223 11.129589 2.450441 2.450891 11.749130 1.414913 1.414009 0.000000 3.301645 2.658766 1.106454 2.162345 2.743284 2.187927 2.155959 4.196088 4.117499 2.595140 5.194529 2.622228 3.450661 5.061152 2.926820 4.031842 4.610476 5.926301 5.809401 4.847952 7.051797 6.953988 7.511648 0.000000 3.880446 4.634799 2.174003 1.108566 2.186693 3.487146 2.682283 2.804620 5.920639 5.030585 4.233477 3.278731 3.462708 6.726099 5.393365 4.361505 4.499005 5.230397 4.926981 4.880452 6.544212 6.304852 7.007933 2.537163 0.000000 2.527581 4.084407 2.172994 1.105952 2.176946 2.712154 2.833556 2.814184 5.063202 4.975841 4.212900 4.013085 3.026208 5.755606 5.582946 5.023397 4.272912 4.769256 5.319684 5.134055 6.162412 6.599819 6.962373 3.068255 1.786584 0.000000 2.755900 3.662497 2.829108 2.176969 1.106609 2.765649 4.281393 2.179558 4.424074 4.525870 2.766987 5.312799 4.932385 5.660278 4.503372 6.624974 6.320894 3.031396 3.867031 7.059020 4.230864 4.866596 5.020744 3.073623 3.097255 2.510641 0.000000 4.020340 4.233984 2.821455 2.190488 1.110143 3.507991 4.188277 2.182904 5.348805 4.548122 2.794895 4.788446 5.223641 6.618042 4.214158 6.150351 6.492496 3.703305 3.300227 6.893292 4.751886 4.444505 5.064970 2.520376 2.556647 3.100133 1.781927 0.000000 4.262056 5.844495 4.227378 2.764253 2.171288 4.625259 5.229537 1.108056 6.634134 6.733713 2.168565 6.209909 5.566984 7.623356 6.852783 7.295076 6.753928 2.742282 3.390063 7.537530 4.121880 4.580967 4.877616 4.709099 3.084492 2.549115 2.524266 3.086082 0.000000 5.188020 6.233594 4.249945 2.806842 2.182063 5.123346 5.189609 1.107779 7.294004 6.764236 2.169153 5.804841 5.864681 8.374980 6.673424 6.907335 6.956016 3.438694 2.685872 7.424971 4.617575 4.087944 4.881276 4.390809 2.583534 3.164066 3.090047 2.521620 1.780051 0.000000 3.738521 2.108085 4.589519 5.679143 5.679375 3.307757 5.388938 7.094623 1.106368 2.609326 7.521809 6.195250 5.819883 2.194355 3.047422 7.237083 6.914417 7.374539 8.387847 7.560114 8.108640 9.041959 8.916666 4.581154 6.621203 5.930479 4.939731 5.707229 7.315852 7.860827 0.000000 2.371805 2.100204 4.071893 4.823327 4.833483 2.550535 4.968408 6.079256 1.102814 3.389096 6.572300 6.096229 5.136026 2.176552 4.022436 7.153514 6.350790 6.287132 7.653552 7.267661 7.142849 8.373604 8.148142 4.437854 5.881910 4.793080 3.959660 5.191118 6.075463 6.948099 1.792469 0.000000 4.361763 2.097301 3.940682 5.413924 5.834604 3.343237 4.244626 7.385696 2.586346 1.106601 8.103163 4.544588 4.934690 3.012656 2.181367 5.435183 5.761495 8.378714 8.795452 5.988643 9.278649 9.657438 9.884760 3.654834 6.048592 5.899781 5.525073 5.647097 7.750244 7.853556 2.468949 3.633594 0.000000 3.947760 2.123228 2.598832 4.108827 4.747710 2.708128 2.781507 6.269390 3.393914 1.102821 7.171524 2.899492 3.801977 3.978230 2.193206 3.967067 4.663772 7.706572 7.798761 4.738958 8.738765 8.820515 9.255182 2.168902 4.537422 4.742468 4.749879 4.517173 6.691380 6.549699 3.654452 4.205186 1.764751 0.000000 5.094161 4.340883 2.761415 3.676847 4.702447 4.026240 2.179644 5.871987 5.788451 3.779699 7.048000 1.098125 3.438246 6.290811 4.340396 2.177569 3.916440 7.994911 7.477263 3.441773 9.161903 8.713300 9.488953 2.365570 3.366122 4.423064 5.289754 4.443715 6.332158 5.677680 6.254666 6.350145 4.489707 2.750080 0.000000 2.600546 3.759983 2.762940 3.217969 4.550684 2.749401 2.175902 5.484754 4.520271 4.631374 6.823759 3.434071 1.096499 4.460949 5.862196 3.922170 2.182094 7.206300 7.936080 3.448125 8.555969 9.181603 9.461156 3.806479 3.681964 2.686187 4.583378 5.240680 5.163471 5.789681 5.561083 4.583496 5.155572 4.267917 4.341718 0.000000 2.964031 2.792093 4.424075 5.462265 6.125856 3.120618 4.517451 7.390646 2.182067 3.822260 8.264454 5.571140 4.142244 1.103040 5.127711 6.197965 4.948203 8.180236 9.407081 5.930521 9.235100 10.340501 10.266602 5.038130 6.341950 5.219431 5.543170 6.592967 7.217097 8.071109 3.103621 2.499750 3.673773 4.227774 6.163006 3.629922 0.000000 4.137988 2.796609 4.888278 6.223538 6.823742 3.757701 4.935713 8.258740 2.204883 3.142166 9.062423 5.633153 4.913411 1.105776 4.418638 6.234763 5.588381 9.075456 10.039615 6.217475 10.041303 10.922750 10.927223 5.154303 7.019558 6.269875 6.299929 7.019701 8.298274 8.875507 2.572096 3.106896 2.508143 3.652664 6.028071 4.762036 1.792800 0.000000 4.168536 3.468548 5.689119 6.756161 7.121734 4.256381 6.018385 8.421633 2.188661 4.283324 9.053193 6.969870 5.851259 1.105644 5.293536 7.673866 6.669798 8.788013 10.140632 7.542225 9.644044 10.893859 10.669115 6.081602 7.709613 6.629234 6.369210 7.458615 8.335004 9.207227 2.527382 2.529979 3.847321 5.009093 7.389213 5.377637 1.790692 1.789438 0.000000 4.404123 2.824135 3.242358 4.122552 3.860268 3.311539 4.347260 5.300789 3.864909 2.198795 5.712258 4.619264 5.546409 5.150558 1.104728 5.951395 6.693659 6.194628 6.082726 6.872474 6.951935 6.851778 7.257315 2.372501 4.646572 5.004202 3.754958 3.205500 6.016053 5.694273 3.716596 4.289911 3.106186 2.560014 4.068372 5.761714 5.602728 5.192647 5.961833 0.000000 4.766309 2.792173 4.394044 5.428023 5.144426 3.840355 5.402854 6.589749 3.155936 2.198722 6.852868 5.801771 6.371861 4.423040 1.104828 7.020986 7.495709 7.015765 7.329559 7.787063 7.622907 7.912745 8.053134 3.788664 6.138392 6.110991 4.698242 4.677035 7.177405 7.165293 2.533777 3.708371 2.547724 3.113361 5.410902 6.438451 5.175192 4.440597 4.998295 1.784221 0.000000 5.575447 3.474599 4.418877 5.602195 5.586064 4.398776 5.096386 7.053210 4.292867 2.192542 7.498462 5.044610 6.254172 5.277464 1.105792 6.154138 7.176343 7.963929 7.801440 7.139555 8.662961 8.512942 8.923300 3.552959 6.034150 6.445471 5.480001 4.940779 7.742511 7.378598 3.873226 5.046096 2.513335 2.534253 4.435639 6.620176 5.926468 4.974210 6.033902 1.792259 1.789278 0.000000 6.697969 6.138873 4.740783 5.563376 6.867070 5.825695 3.452478 7.872650 7.419085 5.619081 9.204186 2.178251 3.921799 7.451510 6.491862 1.096129 3.439065 10.165793 9.685181 2.179937 11.418574 10.992623 11.800902 4.711891 5.100031 5.978227 7.464725 6.793390 8.129184 7.557182 7.988790 8.066056 5.985797 4.528538 2.503704 5.018280 7.138689 6.991738 8.529129 6.439503 7.543967 6.452877 0.000000 5.067932 5.747525 4.742336 5.269730 6.764051 5.030956 3.448467 7.586638 6.483792 6.229734 9.033241 3.914464 2.174778 5.992831 7.600286 3.437622 1.096121 9.558142 10.043663 2.179439 10.939247 11.368165 11.779690 5.578495 5.310805 4.832956 6.982977 7.340686 7.253098 7.639231 7.464697 6.768042 6.506848 5.587026 5.012556 2.509764 5.117797 5.940970 6.865890 7.628389 8.318560 8.117807 4.346382 0.000000 4.741649 6.155841 5.524523 4.491028 3.316452 5.287563 6.842726 2.749693 6.477923 7.181802 2.177783 7.944696 7.205544 7.650784 7.027572 9.174661 8.539983 1.097486 3.432063 9.443158 2.177149 3.917377 3.443112 5.858198 5.183696 4.356159 2.805617 3.961643 2.567281 3.773748 6.933807 5.653205 8.098856 7.522579 7.975748 6.608871 7.462801 8.505686 8.089930 6.275897 6.954219 8.016696 10.045612 8.998655 0.000000 6.899457 7.470830 5.908050 4.775676 3.615866 6.671565 7.055304 2.766882 8.461103 7.760904 2.177308 7.467905 7.976613 9.778202 7.172465 8.675007 9.115245 3.432711 1.097582 9.434838 3.917505 2.178234 3.443193 5.648852 4.626391 5.374529 4.261049 3.269246 3.697486 2.457165 8.750304 8.119045 8.853834 7.692975 7.027821 7.961714 9.703787 10.257766 10.540024 6.081072 7.511518 7.730165 9.163576 9.897623 4.340017 0.000000 6.696839 6.702050 5.478156 6.179044 7.688763 6.213580 3.944129 8.582434 7.711141 6.631281 10.042759 3.443408 3.446402 7.336335 7.859884 2.181404 2.183442 10.828690 10.792499 1.095852 12.185183 12.154057 12.801092 5.922951 5.876686 6.142320 8.140545 7.960729 8.512749 8.384394 8.502716 8.243974 6.859870 5.696358 4.347697 4.354288 6.720893 6.962779 8.315998 7.903128 8.778719 8.057486 2.514249 2.513872 10.477695 10.413200 0.000000 6.925617 7.943709 7.656792 6.740193 5.342472 7.353982 9.086881 4.729721 8.083253 8.818630 3.454718 10.090864 9.586175 9.386448 8.310393 11.397543 10.950845 2.177262 3.916171 11.792925 1.096250 3.438146 2.180137 7.759953 7.368143 6.780555 4.828916 5.604464 4.834670 5.573748 8.261619 7.235762 9.684149 9.310953 9.955194 9.022223 9.396162 10.252250 9.667118 7.552865 8.008451 9.213321 12.200353 11.452925 2.504092 5.013730 12.850173 0.000000 8.550044 9.000413 7.937118 6.932960 5.532812 8.404237 9.247338 4.740304 9.744917 9.294264 3.454802 9.718265 10.178863 11.188926 8.430046 10.997901 11.405532 3.916207 2.178806 11.785799 3.438454 1.096329 2.179532 7.601093 6.986651 7.476744 5.797005 5.136084 5.520700 4.781310 9.835127 9.291267 10.321863 9.446921 9.210610 10.056616 11.259608 11.746425 11.794678 7.388212 8.493891 8.961086 11.482966 12.172979 5.013686 2.505114 12.797237 4.346584 0.000000 8.569117 9.208341 8.661554 7.715671 6.201842 8.692890 10.105027 5.471344 9.589876 9.762086 3.950193 10.848507 10.861111 11.026922 8.943784 12.187283 12.196618 3.444632 3.445263 12.814218 2.183250 2.182338 1.095991 8.490238 8.088524 8.037951 6.024100 6.070357 5.953671 5.957883 9.627240 8.925269 10.695327 10.157191 10.483139 10.504725 11.136072 11.751242 11.420980 8.045429 8.723376 9.642981 12.828146 12.847324 4.349192 4.349354 13.871292 2.514863 2.514069 0.000000 C21H27NO 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 0 282.2307999999998 AuxInfo=1/0/N:14,15,9,10,23,20,21,22,16,17,5,18,19,8,12,13,4,11,7,3,6,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,21.3,23.1/rA:50O1NCCCC3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s3;s5;s2;s2;s8;s7;s7;s9;s10;s12;s13;s11;s11;s16s17;s18;s19;s21s22;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586754 0.1206243 0.1048382 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= 18528 NPrTT= 93229 LenC2= 15699 LenP2D= 48085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.21D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 272 272 272 272 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.680178284354 -944.686394788394 -0.006216504040 -944.938458704726 -0.252063916331 -944.226202581009 0.712256123717 -945.084697631887 -0.858495050878 -945.136946571020 -0.052248939134 -945.141055111872 -0.004108540851 -945.141219136477 -0.000164024605 -945.141269473148 -0.000050336671 -945.141597439295 -0.000327966147 -945.141600261220 -0.000002821925 -945.141598444853 0.000001816367 -945.141602897475 -0.000004452622 -945.141603006691 -0.000000109216 -945.141603011160 -0.000000004470 -945.141603011353 -0.000000000192 -945.141603011391 -0.000000000038 -945.141603011 17 9.400548434430e+02 -5.853403345301e+03 2.139567952149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264502 IEndB= 264502 NGot= 402653184 MDV= 402486263 LenX= 402486263 LenY= 402405166 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 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= 730000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 3.64D+02 7.76D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.18D+02 2.17D+00. 150 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 2.88D-01 4.42D-02. 150 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 7.06D-05 8.28D-04. 78 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.51D-08 1.11D-05. 3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.58D-12 7.24D-08. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 7.83D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 683 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.803 38.420 209.638 13.847 -15.461 210.304 418.181 80.974 347.718 22.735 -46.618 440.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9728.900S 2017-11-24T10:09:27.000+01:00 -18.72112 -14.02681 -9.98826 -9.94125 -9.92823 -9.91675 -9.91476 -9.90679 -9.90590 -9.90562 -9.90492 -9.90446 -9.89901 -9.89888 -9.89832 -9.89778 -9.89747 -9.89600 -9.89451 -9.89040 -9.88753 -9.88560 -9.88497 -0.93529 -0.84783 -0.77890 -0.76890 -0.73163 -0.70544 -0.69907 -0.67306 -0.67223 -0.66794 -0.66468 -0.63329 -0.59319 -0.58352 -0.56687 -0.54626 -0.53690 -0.53048 -0.52001 -0.50850 -0.47670 -0.46410 -0.45067 -0.44604 -0.43733 -0.41237 -0.40987 -0.40314 -0.40158 -0.39500 -0.38868 -0.38241 -0.37506 -0.37196 -0.36949 -0.36707 -0.36359 -0.35331 -0.34702 -0.33955 -0.33755 -0.33418 -0.32515 -0.31696 -0.31607 -0.31176 -0.30713 -0.30603 -0.30139 -0.29829 -0.29171 -0.29020 -0.28436 -0.27554 -0.27355 -0.22511 -0.22059 -0.21719 -0.20747 -0.19930 -0.19122 -0.03971 -0.03782 -0.02972 -0.02724 -0.01429 0.06475 0.08039 0.09030 0.09326 0.09491 0.09545 0.09980 0.10022 0.10520 0.10693 0.11385 0.11823 0.12909 0.12990 0.13388 0.13680 0.14024 0.14386 0.14777 0.15092 0.15235 0.15604 0.15895 0.16497 0.16754 0.17102 0.17393 0.17891 0.18200 0.18539 0.18891 0.19475 0.19926 0.20162 0.21091 0.21476 0.22096 0.22341 0.23118 0.23299 0.23443 0.24352 0.25252 0.25445 0.25559 0.26098 0.27110 0.27175 0.27734 0.28125 0.28544 0.29206 0.29636 0.30006 0.30431 0.30881 0.31636 0.32637 0.33034 0.33107 0.33676 0.34094 0.34975 0.35109 0.35221 0.35956 0.36474 0.37113 0.37585 0.37827 0.38308 0.38666 0.39316 0.39603 0.40243 0.40860 0.41228 0.41364 0.41748 0.41903 0.42340 0.42525 0.43542 0.44291 0.44689 0.45616 0.46200 0.46779 0.46828 0.47825 0.48509 0.49432 0.50460 0.50722 0.51282 0.52815 0.54005 0.54500 0.55848 0.57409 0.57917 0.59820 0.60500 0.60900 0.61878 0.62532 0.63481 0.64141 0.64968 0.65849 0.66192 0.67236 0.70359 0.71049 0.73161 0.75058 0.75606 0.77180 0.79327 0.82203 0.83902 0.85169 0.87209 0.88562 0.89995 0.90849 0.90997 0.92194 0.92385 0.92961 0.93731 0.94674 0.94993 0.96878 0.98545 0.99527 1.00065 1.01965 1.03769 1.04097 1.04821 1.05996 1.06295 1.07530 1.09060 1.09494 1.10925 1.11909 1.12363 1.12606 1.14377 1.16117 1.16663 1.18097 1.19103 1.20249 1.21610 1.22463 1.23542 1.26397 1.28525 1.31070 1.36072 1.36519 1.38454 1.40558 1.44412 1.46138 1.49768 1.55121 1.56826 1.79559 22.30893 22.36278 22.48723 22.51966 22.53321 22.53801 22.55874 22.56181 22.56405 22.59084 22.62101 22.64139 22.64810 22.65948 22.68298 22.68708 22.69382 22.70839 22.73092 22.78303 22.78639 31.53666 41.61077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300864 -0.124602 -0.348729 -0.415963 -0.379254 0.203245 0.503977 -0.573493 -0.352865 -0.397372 0.503600 -0.460435 -0.394501 -0.661387 -0.650310 -0.231175 -0.234871 -0.402344 -0.429938 -0.247003 -0.233667 -0.227925 -0.245980 0.213120 0.207921 0.236478 0.243542 0.192753 0.213171 0.203666 0.201908 0.257858 0.223207 0.257764 0.231594 0.273576 0.251821 0.205298 0.214962 0.222605 0.220642 0.217572 0.223849 0.224887 0.237899 0.230158 0.227801 0.221945 0.220800 0.225058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.300864 -0.124602 -0.135608 0.028437 0.057041 0.203245 0.503977 -0.156657 0.106901 0.083599 0.503600 -0.228841 -0.120925 0.010694 0.010509 -0.007325 -0.009984 -0.164445 -0.199780 -0.019202 -0.011722 -0.007125 -0.020922 0.00000 -7.52914021e-01 4.46760760e-01 1.28703426e+00 2.71802706e+02 3.84197987e+01 2.09638019e+02 1.38467906e+01 -1.54605814e+01 2.10303531e+02 -8.6006 -0.0004 0.0002 0.0005 4.8271 6.3009 19.2179 24.3224 28.1872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4242 24.2898 27.4734 36.0158 42.7504 46.7634 57.6106 66.6796 74.2283 85.2289 115.3885 129.0732 142.5029 187.7228 198.7710 204.8474 210.4692 234.2088 258.1872 290.4610 317.1139 328.3973 347.8977 367.2670 403.5821 404.2844 414.1794 440.5075 502.6706 505.8867 544.6131 568.5597 592.9947 599.5010 617.5273 618.5263 689.3081 705.4912 708.5603 721.6149 757.7523 760.2771 773.0135 778.6730 786.6482 809.5125 836.8572 852.0939 858.4237 861.1586 900.1764 915.7694 925.7128 939.6829 975.0091 980.5296 989.5595 989.6177 991.6501 998.0464 1007.3516 1022.1192 1026.4779 1027.9006 1037.4322 1050.9676 1068.4783 1072.7119 1078.1098 1079.7480 1095.3513 1097.3270 1127.4476 1149.0421 1170.9886 1171.4962 1187.1320 1188.8831 1196.5070 1210.4466 1218.5814 1225.8503 1244.3043 1263.1069 1270.1750 1289.0933 1298.7438 1317.1165 1327.9429 1328.8464 1336.1889 1342.3820 1347.4230 1358.4911 1381.5396 1382.8227 1384.0771 1386.5342 1413.8383 1441.1784 1441.7410 1449.2616 1453.8979 1464.8177 1466.1777 1467.7114 1477.9995 1479.4451 1481.2754 1483.1191 1483.9291 1499.5277 1572.5137 1591.1580 1593.0168 1610.0115 1614.4110 2963.8495 2977.5862 2981.6691 2983.3551 2984.4578 3000.8380 3004.4832 3007.0512 3020.2766 3041.3269 3061.7489 3062.8860 3067.2960 3081.3569 3084.0978 3089.4487 3101.6888 3106.7726 3111.0661 3115.0481 3122.0158 3129.3261 3132.8867 3140.6774 3143.5978 3159.6544 3160.9844 3.9892 3.7610 4.2040 3.8987 4.2155 3.4965 3.1292 2.9825 4.0206 3.0677 2.1413 3.7328 4.9881 2.3631 1.5103 3.3870 1.3725 1.9409 3.0084 3.1788 2.7855 2.7628 3.0684 3.8790 2.8236 2.8426 2.4832 4.2026 3.5948 3.1262 3.1062 5.9842 3.4915 3.7996 5.8607 6.3543 3.9171 1.7520 1.7802 1.9063 1.8404 1.4856 1.5501 1.1912 1.4610 3.4294 4.2584 1.2990 1.2571 1.6156 2.1851 1.4533 1.4489 2.1110 1.3861 1.3815 6.2054 5.9809 1.3230 1.3501 2.9535 3.1844 2.1981 2.1429 1.9287 3.7674 2.0201 2.1500 1.6753 1.8126 1.7113 1.7543 1.3643 1.7337 1.0518 1.0590 1.1233 1.1127 2.3745 2.8938 2.3032 1.3630 1.4940 1.3497 1.5054 1.1115 1.3099 1.3766 1.2800 1.2562 1.2989 1.2650 1.4744 1.2915 5.5522 7.6746 1.2518 1.2367 2.5334 2.1879 2.1644 1.1110 1.1066 1.0815 1.0574 1.0461 1.2621 1.6298 1.0693 1.3189 1.7124 1.1098 5.8499 5.8702 6.0525 6.0652 6.1787 1.0621 1.0596 1.0354 1.0363 1.0617 1.0649 1.0807 1.0662 1.0952 1.1010 1.0994 1.1010 1.0995 1.0992 1.0988 1.1014 1.1020 1.0878 1.0868 1.0865 1.0860 1.0910 1.0912 1.0959 1.0959 1.1015 1.1014 0.0008 0.0013 0.0019 0.0030 0.0045 0.0045 0.0061 0.0078 0.0131 0.0131 0.0168 0.0366 0.0597 0.0491 0.0352 0.0837 0.0358 0.0627 0.1182 0.1580 0.1650 0.1756 0.2188 0.3083 0.2710 0.2737 0.2510 0.4805 0.5352 0.4714 0.5428 1.1398 0.7234 0.8046 1.3168 1.4323 1.0966 0.5138 0.5266 0.5848 0.6226 0.5059 0.5457 0.4255 0.5327 1.3241 1.7571 0.5557 0.5458 0.7059 1.0432 0.7181 0.7315 1.0983 0.7764 0.7826 3.5802 3.4510 0.7665 0.7923 1.7658 1.9601 1.3646 1.3340 1.2230 2.4517 1.3588 1.4577 1.1473 1.2451 1.2097 1.2446 1.0218 1.3487 0.8498 0.8563 0.9327 0.9266 2.0029 2.4981 2.0151 1.2068 1.3629 1.2687 1.4310 1.0882 1.3017 1.4070 1.3299 1.3070 1.3664 1.3431 1.5772 1.4043 6.2437 8.6465 1.4129 1.4008 2.9837 2.6774 2.6507 1.3749 1.3782 1.3673 1.3392 1.3277 1.6244 2.1018 1.3824 1.7093 2.2217 1.4703 8.5228 8.7564 9.0495 9.2630 9.4880 5.4968 5.5351 5.4233 5.4344 5.5719 5.6500 5.7479 5.6805 5.8865 6.0001 6.0721 6.0855 6.0947 6.1490 6.1576 6.1935 6.2462 6.1858 6.1973 6.2117 6.2366 6.2947 6.3102 6.3691 6.3807 6.4789 6.4838 1.5415 0.1143 0.3002 0.1664 0.5984 0.0547 0.4385 0.6869 0.4034 0.8235 0.7266 0.6155 4.2165 0.4490 0.5151 2.0426 0.4895 2.1550 1.0588 0.2053 1.3704 0.1444 0.2376 13.8012 0.0108 0.0170 1.2403 9.4405 20.1870 1.9756 3.9408 3.2800 8.0575 21.7446 0.2072 0.0819 1.5020 43.4713 68.4012 2.6957 41.7491 7.5302 37.4366 7.0380 1.4794 1.7997 2.4798 1.0097 0.1795 7.4249 3.4719 2.1945 2.9241 7.6127 0.0709 0.0792 0.0476 0.0502 0.1770 0.2594 2.4786 1.8999 4.6503 9.6094 5.1906 3.0210 11.1801 5.1909 18.1010 4.6758 12.5821 12.9042 29.0554 19.6961 0.0763 0.1491 0.2417 0.6820 2.0715 28.1383 0.1170 26.1548 37.5454 20.9342 14.5830 4.6003 17.1824 2.4616 1.7479 2.9851 1.8406 5.8842 1.1406 8.6570 0.2303 0.0791 10.4047 30.3774 85.0147 7.5866 7.3140 24.8866 20.8873 0.6632 2.6728 13.0965 17.6887 9.8333 15.4891 22.6126 13.1366 7.4376 211.9771 5.5391 1.1725 14.5845 12.5714 9.9626 26.2951 23.3614 30.5234 47.4065 30.9729 7.2242 48.7309 6.6371 11.5752 11.1260 25.7579 10.6210 39.8225 44.4938 36.5537 30.0908 13.1098 9.7909 5.4450 0.1117 12.9482 12.5084 47.2669 28.4547 29.0787 30.0678 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 -0.07 -0.05 0.08 -0.02 -0.01 -0.02 -0.04 -0.03 -0.02 -0.04 -0.03 -0.03 -0.02 -0.03 -0.02 -0.04 -0.03 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 0.10 -0.01 0.00 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