Gaussian 09 GINC-KIMIK2027 CBGUSER 000242379 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,12,13,11,16,7,8,15,14,10,9,5,6,4,3,1,2/E:(2,3)(6,7)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s3;s3;s4;s9;s4;s7;s8;s10;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22957.inp" -scrdir="/scratch/" chk=000242379.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 000242379 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 4 6 5 6 7 8 9 11 18 19 20 21 12 22 23 13 24 25 10 26 27 14 28 29 30 31 32 33 34 35 36 37 38 15 39 40 16 41 42 17 43 44 45 46 47 1.4357 1.4397 1.4357 1.4404 1.55 1.5493 1.5455 1.545 1.5365 1.5273 1.1022 1.1058 1.1047 1.1022 1.5258 1.108 1.1092 1.5251 1.114 1.1068 1.5335 1.1075 1.1075 1.5328 1.1096 1.1093 1.0942 1.096 1.096 1.0953 1.0973 1.0964 1.0969 1.0954 1.0964 1.5346 1.1069 1.1069 1.5351 1.107 1.107 1.5273 1.1075 1.1075 1.0955 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 5 6 6 7 1 1 1 2 2 9 1 1 1 3 3 18 2 2 2 3 3 20 3 3 3 12 12 22 3 3 3 13 13 24 4 4 4 10 10 26 9 9 9 14 14 28 4 4 4 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 10 10 10 15 15 39 14 14 14 16 16 41 15 15 15 17 17 43 16 16 16 45 45 46 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 6 7 8 7 8 8 2 9 11 9 11 11 3 18 19 18 19 19 3 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 116.276 116.2235 106.9094 108.5087 109.9629 109.6793 108.7745 112.8354 109.1449 105.6528 111.2518 105.691 111.2336 113.5399 111.1359 108.8516 101.7588 112.459 112.3408 109.7431 111.0838 101.7546 109.0009 112.6717 112.2189 109.582 113.999 109.6866 108.8364 109.2226 109.1755 105.5788 114.6116 107.3642 109.4783 109.6 109.555 105.8509 111.9673 108.7157 108.7251 110.1223 110.1266 107.0418 111.556 109.1042 109.1125 110.5619 110.5559 105.7706 112.287 110.8606 110.8595 107.2086 107.1846 108.2452 112.1266 111.5747 110.9257 107.4403 107.2678 107.2567 111.6303 111.9681 110.7107 107.8147 107.0632 107.4212 111.2253 109.9385 109.9465 109.846 109.8509 105.8958 111.529 109.8971 109.8916 109.8306 109.8315 105.6965 111.7228 109.84 109.8385 109.7108 109.7106 105.8488 111.2045 111.5667 111.5662 107.4624 107.4623 107.3549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 9 9 9 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 4 4 4 5 5 5 4 4 4 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 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 2 9 11 3 18 19 1 9 11 3 20 21 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 10 26 27 10 26 27 10 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 28 29 14 28 29 14 28 29 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 47 -53.5924 -166.8323 69.5254 55.8252 -68.5621 175.6096 53.6817 166.8967 -69.4469 -56.0163 -176.1607 68.1358 -52.0265 70.2943 -165.2984 -170.2518 -47.931 76.4763 65.8985 -171.7806 -47.3733 52.1047 165.5376 -70.1996 169.5628 -77.0044 47.2584 -66.5958 46.837 171.0998 177.52 54.6962 -60.3552 61.0661 -61.7577 -176.809 -60.3652 176.811 61.7597 64.8735 -57.1203 -171.5859 -178.3624 59.6438 -54.8218 -56.4198 -178.4137 67.1208 57.7402 -64.152 179.6443 -57.8852 -179.7774 64.0189 179.9257 58.0335 -58.1702 -61.1327 58.7584 179.0073 60.7801 -179.3287 -59.0798 179.8418 -60.267 59.9819 -63.845 56.7316 176.2517 59.2317 179.8083 -60.6717 174.2168 -65.2066 54.3135 -58.5204 62.4663 -177.6892 62.2482 -176.7652 -56.9207 177.9801 -61.0333 58.8113 -179.7141 -57.2705 57.8441 -58.6316 63.8121 178.9267 59.1883 -178.368 -63.2534 -179.957 58.1517 -58.054 58.4401 -63.4513 -179.657 -58.3476 179.7611 63.5554 -179.9738 57.979 -57.9293 -58.0288 179.924 64.0158 58.0676 -63.9796 -179.8878 -179.9843 -57.9982 58.0308 -57.8988 64.0873 -179.8837 57.9364 179.9226 -64.0485 -179.9841 60.0525 -60.0211 57.9554 -62.008 177.9184 -57.9257 -177.8891 62.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 64708 LenC2= 11736 LenP2D= 36984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.68D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00237 0.00274 0.00300 0.00308 0.00318 0.00326 0.00398 0.00405 0.00421 0.00428 0.00697 0.01135 0.02215 0.03227 0.03265 0.03399 0.03422 0.03461 0.03494 0.03641 0.03800 0.04284 0.04548 0.04713 0.04734 0.04770 0.04779 0.04802 0.04819 0.04857 0.05118 0.05362 0.05410 0.05442 0.05456 0.05479 0.05554 0.05593 0.05623 0.05668 0.05780 0.05809 0.07067 0.08201 0.08416 0.08424 0.08427 0.08631 0.08812 0.08845 0.08972 0.09171 0.10435 0.11658 0.11663 0.12113 0.12265 0.12279 0.12291 0.12412 0.12474 0.12559 0.12696 0.12893 0.14812 0.15354 0.15891 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16016 0.16126 0.16191 0.16345 0.18023 0.20167 0.21818 0.21906 0.21912 0.22003 0.22181 0.22748 0.23539 0.25635 0.27104 0.28086 0.28268 0.28969 0.29010 0.29088 0.29339 0.29722 0.29828 0.30023 0.30701 0.31469 0.32344 0.32661 0.32682 0.32703 0.32785 0.32838 0.32865 0.32874 0.32887 0.32913 0.32923 0.32928 0.32940 0.32996 0.33053 0.33215 0.33328 0.33443 0.33827 0.34018 0.34074 0.34086 0.34110 0.34131 0.34141 0.34150 0.34182 0.34216 0.34241 0.34609 0.35151 0.37305 0.39278 0.40498 RFO step: Lambda=-1.30999384D-07. 1 2 3 0.00154626 0.00000107 0.00000000 0.00000058 0.00000005 0.00000005 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 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 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 2.79322 2.78497 2.79215 2.78852 2.93765 2.93915 2.94388 2.94425 2.90579 2.91769 2.10207 2.08387 2.08428 2.10299 2.92094 2.09869 2.09519 2.91793 2.08897 2.09529 2.91537 2.09299 2.09285 2.91932 2.09115 2.09124 2.08440 2.08539 2.08544 2.08851 2.08734 2.08886 2.08865 2.08973 2.08890 2.92015 2.09937 2.09925 2.92110 2.09806 2.09798 2.91811 2.09636 2.09644 2.08959 2.09113 2.09107 1.98384 1.98930 1.84953 1.87966 1.93915 1.91265 1.90480 1.97382 1.92658 1.85291 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2.08897 2.92013 2.09941 2.09928 2.92105 2.09811 2.09803 2.91803 2.09640 2.09648 2.08966 2.09122 2.09116 1.98393 1.98940 1.84953 1.87954 1.93900 1.91270 1.90479 1.97403 1.92682 1.85294 1.93837 1.85196 1.93827 1.95194 1.96069 1.92755 1.82367 1.91391 1.94975 1.88547 1.95612 1.81452 1.92782 1.94859 1.92071 1.89295 2.01893 1.89322 1.89750 1.89843 1.90117 1.84700 2.02302 1.87711 1.89204 1.90876 1.90312 1.85226 2.00307 1.87532 1.87462 1.91620 1.91633 1.87348 1.95565 1.90140 1.90119 1.91827 1.91784 1.86725 1.96988 1.91139 1.91050 1.88579 1.88487 1.90008 1.95364 1.94901 1.92579 1.88123 1.87420 1.87654 1.95287 1.95841 1.92187 1.88385 1.86825 1.87460 1.97637 1.91016 1.91009 1.90446 1.90494 1.85380 1.97762 1.90801 1.90757 1.90633 1.90634 1.85388 1.97365 1.90458 1.90439 1.91175 1.91156 1.85407 1.94770 1.93674 1.93643 1.88133 1.88146 1.87738 -0.92860 -2.92847 1.22927 0.99194 -1.15085 3.10876 0.92891 2.92939 -1.22903 -0.98718 -3.09437 1.16136 -0.96004 1.19042 -3.00296 -3.00583 -0.85537 1.23444 1.10672 -3.02600 -0.93619 0.95451 2.98217 -1.19803 2.97794 -1.27760 0.82539 -1.13480 0.89285 2.99584 -3.12644 1.01898 -0.98172 1.15245 -0.98531 -2.98600 -0.97710 -3.11486 1.16763 1.13562 -1.00592 -3.00167 -3.11445 1.02719 -0.96856 -0.98048 -3.12202 1.16542 1.01829 -1.11805 -3.12892 -1.03214 3.11471 1.10384 3.13505 0.99871 -1.01216 -1.08183 1.01972 3.10160 1.06949 -3.11215 -1.03027 3.13477 -1.04687 1.03501 -1.03506 1.07601 -3.12115 1.09993 -3.07218 -0.98616 3.10533 -1.06678 1.01924 -1.05588 1.06474 -3.13138 1.06890 -3.09366 -1.00659 3.08724 -1.07532 1.01175 3.13579 -1.02101 1.01009 -1.03330 1.09308 3.12418 1.02251 -3.13429 -1.10319 3.13348 1.00460 -1.02026 1.01679 -1.11209 -3.13696 -1.03357 3.12074 1.09588 3.13842 1.00784 -1.01450 -1.01271 3.13990 1.11755 1.00610 -1.12448 3.13636 3.13793 -1.01292 1.00597 -1.01374 1.11860 3.13749 1.00698 3.13932 -1.12498 -3.14109 1.04352 -1.04256 1.01378 -1.08480 3.11230 -1.01315 -3.11173 1.08537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.008417 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.102163e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 4 6 5 6 7 8 9 11 18 19 20 21 12 22 23 13 24 25 10 26 27 14 28 29 30 31 32 33 34 35 36 37 38 15 39 40 16 41 42 17 43 44 45 46 47 1.4781 1.4737 1.4775 1.4756 1.5545 1.5553 1.5578 1.558 1.5377 1.544 1.1124 1.1027 1.103 1.1129 1.5457 1.1106 1.1087 1.5441 1.1054 1.1088 1.5427 1.1076 1.1075 1.5448 1.1066 1.1066 1.103 1.1035 1.1036 1.1052 1.1046 1.1054 1.1053 1.1058 1.1054 1.5453 1.1109 1.1109 1.5458 1.1102 1.1102 1.5442 1.1093 1.1094 1.1058 1.1066 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 5 5 5 6 6 7 1 1 1 2 2 9 1 1 1 3 3 18 2 2 2 3 3 20 3 3 3 12 12 22 3 3 3 13 13 24 4 4 4 10 10 26 9 9 9 14 14 28 4 4 4 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 10 10 10 15 15 39 14 14 14 16 16 41 15 15 15 17 17 43 16 16 16 45 45 46 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 6 7 8 7 8 8 2 9 11 9 11 11 3 18 19 18 19 19 3 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 113.6659 113.9786 105.97 107.6967 111.1051 109.5868 109.1367 113.0918 110.3848 106.1639 111.0653 106.113 111.0576 111.8421 112.3445 110.4378 104.4713 109.6642 111.7279 108.0223 112.0835 103.9463 110.4525 111.6595 110.0522 108.4545 115.6737 108.4806 108.722 108.7729 108.9215 105.8242 115.9077 107.5524 108.401 109.3733 109.0357 106.1288 114.7743 107.4486 107.4111 109.7855 109.7971 107.3367 112.0494 108.943 108.9325 109.9071 109.8854 106.9837 112.8671 109.5036 109.4503 108.0564 108.0033 108.874 111.9263 111.6767 110.3398 107.7875 107.3855 107.5179 111.8876 112.2076 110.1238 107.9362 107.0385 107.407 113.2427 109.443 109.4386 109.1162 109.1458 106.2124 113.3099 109.3223 109.297 109.2256 109.2242 106.2165 113.0849 109.124 109.1139 109.5347 109.5228 106.2288 111.599 110.9655 110.9481 107.7919 107.7993 107.5646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 9 9 9 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 4 4 4 5 5 5 4 4 4 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 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 2 9 11 3 18 19 1 9 11 3 20 21 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 10 26 27 10 26 27 10 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 28 29 14 28 29 14 28 29 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 -53.2286 -167.8087 70.4056 56.8416 -65.9399 178.137 53.2472 167.8595 -70.3915 -56.5725 -177.3138 66.5361 -54.993 68.2234 -172.0354 -172.2077 -48.9913 70.7499 63.4287 -173.3549 -53.6136 54.6785 170.8448 -68.6556 170.6185 -73.2152 47.2844 -65.0405 51.1258 171.6254 -179.1162 58.3944 -56.2412 66.0446 -56.4448 -171.0805 -55.9594 -178.4488 66.9155 65.1681 -57.5452 -171.8939 -178.3382 58.9485 -55.4002 -56.0824 -178.7956 66.8556 58.2866 -64.1153 -179.3245 -59.1792 178.4188 63.2097 179.5748 57.1729 -58.0363 -61.9775 58.4364 177.7131 61.2714 -178.3147 -59.038 179.6123 -59.9738 59.3029 -59.3561 61.5989 -178.8767 62.9781 -176.0669 -56.5425 177.8744 -61.1706 58.3538 -60.4511 61.0479 -179.3663 61.2979 -177.2031 -57.6173 176.945 -61.556 58.0298 179.6674 -58.5018 57.8713 -59.2021 62.6287 179.0018 58.5771 -179.5921 -63.219 179.5147 57.5381 -58.4739 58.2376 -63.739 -179.751 -59.2366 178.7868 62.7748 179.8192 57.7438 -58.1256 -58.0217 179.9029 64.0334 57.6444 -64.4311 179.6995 179.7797 -58.0452 57.6272 -58.091 64.0841 179.7565 57.684 179.8591 -64.4685 -179.9723 59.7868 -59.7338 58.0826 -62.1582 178.3211 -58.0488 -178.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,12,13,11,16,7,8,15,14,10,9,5,6,4,3,1,2/E:(2,3)(6,7)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s3;s3;s4;s9;s4;s7;s8;s10;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339748 0.000000 2.466665 2.465898 0.000000 1.435685 1.435704 2.931761 0.000000 1.439678 2.810505 1.549997 2.442109 0.000000 2.810716 1.440380 1.549319 2.442027 2.489948 0.000000 3.792407 3.803680 1.545485 4.288748 2.512352 2.530139 0.000000 3.010242 2.993631 1.544955 3.593580 2.534663 2.515557 2.574622 0.000000 2.369063 2.369675 4.203492 1.536522 3.709864 3.710774 5.673106 4.432730 0.000000 2.841243 2.843485 4.327688 2.544707 4.084737 4.087768 5.873048 4.001463 1.533540 0.000000 2.446136 2.445886 3.706541 1.527341 3.050641 3.049115 4.708295 4.769728 2.562855 3.919894 0.000000 5.026800 4.437536 2.575807 5.289389 3.906739 3.054151 1.525803 3.107462 6.592959 6.654947 5.759438 0.000000 3.762945 4.410619 2.583675 4.728130 3.109625 3.913578 3.081295 1.525102 5.489157 4.919897 5.865974 3.678671 0.000000 4.248100 4.253839 5.852790 3.906688 5.559116 5.565157 7.397809 5.406924 2.535419 1.532764 5.098170 8.139492 6.202467 0.000000 5.185165 5.190313 6.453907 5.076021 6.338794 6.345074 7.959201 5.651195 3.897853 2.531318 6.417187 8.565485 6.234816 1.534614 0.000000 6.582059 6.589084 7.977057 6.405323 7.801475 7.809507 9.489070 7.182472 5.073261 3.898614 7.635917 10.088673 7.716980 2.537859 1.535134 0.000000 7.653101 7.659334 8.801479 7.610749 8.749810 8.757578 10.252228 7.793850 6.394370 5.066047 8.936773 10.740411 8.150322 3.898278 2.534731 1.527304 0.000000 2.076768 3.281875 2.218700 2.770440 1.102199 2.842749 2.691612 3.509520 4.169254 4.855731 2.781784 4.145167 4.064719 6.299087 7.226811 8.649197 9.683159 0.000000 1.986039 3.755627 2.219982 3.301696 1.105805 3.469510 2.923889 2.717004 4.328410 4.466379 3.990177 4.338838 2.711001 5.848251 6.462717 7.904003 8.744644 1.805848 0.000000 3.757991 1.985776 2.222632 3.301094 3.471444 1.104676 2.952522 2.692814 4.330121 4.474068 3.984931 2.913006 4.153964 5.860971 6.477646 7.921649 8.762933 3.903518 4.346546 0.000000 3.278284 2.079286 2.215140 2.769084 2.838472 1.102234 2.706722 3.492591 4.169790 4.858352 2.778450 3.256070 4.769815 6.305151 7.233122 8.657626 9.691349 2.752745 3.899342 1.803166 0.000000 3.993070 4.045764 2.184049 4.364244 2.699705 2.780694 1.108047 3.524801 5.860589 6.327400 4.409980 2.160812 4.080658 7.858334 8.588167 10.097083 10.971945 2.409891 3.252245 3.368614 2.505932 0.000000 4.111286 4.616827 2.173925 4.908869 2.734099 3.488704 1.109246 2.825056 6.226084 6.313021 5.389079 2.161097 2.739148 7.807824 8.267884 9.793663 10.476993 2.963192 2.708895 3.943777 3.735420 1.765891 0.000000 2.608960 2.604820 2.157563 3.083585 2.713449 2.711348 3.510452 1.113970 3.591290 2.945613 4.474114 4.116342 2.169487 4.307699 4.548974 6.082774 6.751547 3.765789 2.932197 2.935408 3.762932 4.326894 3.810574 0.000000 3.949062 3.314981 2.179974 4.253636 3.491156 2.701448 2.877691 1.106808 5.039384 4.529038 5.398456 2.829667 2.163549 5.858802 5.980927 7.483813 7.994836 4.363125 3.782165 2.410833 3.690238 3.879776 3.279040 1.771857 0.000000 2.634748 3.333090 4.869505 2.163204 4.047104 4.562505 6.283510 5.165372 1.107481 2.178721 2.786602 7.358109 6.032857 2.776553 4.201787 5.204968 6.588780 4.381680 4.514604 5.303239 4.909477 6.384726 6.724701 4.343540 5.902762 0.000000 3.332688 2.634447 4.868761 2.163315 4.562067 4.047318 6.288497 5.156891 1.107466 2.178764 2.787812 7.063415 6.356866 2.781052 4.204314 5.209611 6.592068 4.911032 5.302025 4.513542 4.383714 6.410141 6.969641 4.340209 5.596698 1.780981 0.000000 2.458721 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4.024772 4.299145 2.823078 6.109804 6.814524 8.272117 9.169766 1.792318 0.000000 3.840820 2.044134 2.214017 3.367499 3.467294 1.102953 2.917105 2.727643 4.439951 4.689343 4.031144 2.964802 4.200437 6.094809 6.810514 8.258140 9.166808 3.824034 4.354244 0.000000 3.313584 2.136246 2.201008 2.804428 2.789361 1.112854 2.685650 3.506446 4.220867 4.992583 2.810817 3.359399 4.804587 6.439083 7.450339 8.872128 9.967278 2.623703 3.830061 1.797787 0.000000 4.044113 4.056687 2.181069 4.387753 2.709913 2.731573 1.110578 3.540726 5.893083 6.457866 4.439597 2.174268 4.162151 7.995966 8.828583 10.337255 11.287814 2.373949 3.204110 3.249780 2.404084 0.000000 4.114691 4.666150 2.182870 4.924037 2.694769 3.495676 1.108727 2.889820 6.267417 6.475511 5.392772 2.174833 2.851949 7.997090 8.581412 10.116735 10.888953 2.883106 2.593884 3.934290 3.683278 1.770365 0.000000 2.664394 2.636913 2.165240 3.125581 2.753504 2.727349 3.527950 1.105434 3.676413 3.130711 4.527905 4.146803 2.176847 4.534667 4.868278 6.413255 7.131151 3.795920 3.044175 2.986735 3.779525 4.333154 3.855806 0.000000 4.002354 3.341928 2.178874 4.293559 3.510165 2.712303 2.884573 1.108781 5.118663 4.716965 5.445836 2.839945 2.174959 6.093420 6.336272 7.854147 8.443100 4.350155 3.833782 2.436287 3.701168 3.859080 3.348272 1.769849 0.000000 2.650725 3.365652 4.913273 2.147667 4.081456 4.593029 6.327143 5.235116 1.107561 2.182555 2.739106 7.471258 6.125974 2.801112 4.241163 5.268314 6.671691 4.417101 4.623346 5.388574 4.924029 6.400262 6.735767 4.434091 5.977702 0.000000 3.366507 2.640815 4.906219 2.147118 4.586753 4.076027 6.329796 5.214930 1.107488 2.182649 2.745511 7.191941 6.433720 2.796283 4.243031 5.265700 6.674318 4.913445 5.393089 4.605142 4.417428 6.402570 6.988901 4.411820 5.661491 1.784445 0.000000 2.573708 3.320064 4.207239 2.828709 3.795978 4.350703 5.728077 3.752425 2.170949 1.106590 4.252625 6.667227 4.385419 2.185227 2.819826 4.263563 5.287800 4.675497 4.028384 4.897866 5.164703 6.233130 5.984656 2.724164 4.465718 2.522467 3.089926 0.000000 3.298369 2.577679 4.189699 2.823726 4.325626 3.794197 5.721827 3.713998 2.170845 1.106635 4.253880 6.344077 4.795336 2.184981 2.827304 4.266515 5.296117 5.138963 4.882890 4.014114 4.678511 6.227102 6.258272 2.677247 4.023632 3.089785 2.526431 1.778929 0.000000 2.808496 2.802589 3.424433 2.219028 2.831317 2.831751 4.111532 4.749590 3.527987 4.801444 1.103019 5.259323 5.832432 6.077679 7.373226 8.656566 9.947281 2.224778 3.805276 3.810075 2.233478 3.589960 4.758992 4.708762 5.334707 3.762524 3.763792 4.976829 4.973514 0.000000 2.730225 3.438094 4.483893 2.177010 3.471060 4.069246 5.464802 5.503227 2.793939 4.238668 1.103542 6.735193 6.453980 5.226806 6.646650 7.760515 9.147603 3.117669 4.215821 5.066333 3.811644 5.108241 5.931534 5.151521 6.252209 2.520147 3.100840 4.429764 4.781444 1.785783 0.000000 3.438115 2.733639 4.488712 2.176343 4.065862 3.482128 5.481736 5.496866 2.787752 4.238449 1.103569 6.436955 6.762017 5.220502 6.647276 7.755896 9.148835 3.799841 5.062442 4.229373 3.134714 5.123619 6.233120 5.143114 5.962415 3.081297 2.520149 4.780246 4.438810 1.785204 1.795433 0.000000 5.329704 4.261626 2.913657 5.307017 4.321249 2.862612 2.210526 3.490246 6.593102 6.816458 5.721042 1.105190 4.377834 8.288108 8.876954 10.377290 11.151821 4.461176 4.900096 2.387030 2.974202 2.557362 3.110145 4.344811 3.006815 7.420879 6.888545 6.776827 6.182014 5.104653 6.665430 6.077552 0.000000 5.394577 4.868214 2.926363 5.775639 4.317009 3.619701 2.206928 2.842939 6.949490 6.854215 6.503225 1.104572 3.159885 8.311119 8.653080 10.180011 10.769719 4.754208 4.523873 3.285058 4.094694 3.107086 2.542907 3.887112 2.338682 7.728962 7.459141 6.566306 6.237569 5.996200 7.327492 7.056065 1.785324 0.000000 6.004482 5.575518 3.569404 6.341644 4.703728 4.127968 2.190617 4.148853 7.722286 7.941460 6.674119 1.105378 4.461176 9.460878 10.005975 11.542567 12.262967 4.731207 4.956247 3.968966 4.125639 2.491991 2.505016 5.195565 3.891116 8.409058 8.182752 7.691427 7.434701 5.912210 7.462951 7.220465 1.781394 1.782406 0.000000 3.450704 4.704661 2.924261 4.672564 2.898028 4.342886 3.510714 2.208685 5.403534 4.986277 5.775792 4.392242 1.105268 6.277242 6.477533 7.948944 8.502180 3.855735 2.219086 4.817319 5.093299 4.378980 3.038606 2.550997 3.109566 5.761041 6.371331 4.125145 4.931089 5.700351 6.096317 6.691588 5.138454 4.055456 5.104376 0.000000 4.573302 5.138329 2.933862 5.530700 3.629556 4.333488 2.853359 2.213118 6.482826 6.121115 6.526542 3.171617 1.105839 7.495424 7.657124 9.166389 9.644305 4.404886 3.224207 4.494487 5.033848 3.902023 2.349264 3.113140 2.554244 7.030927 7.302687 5.449012 5.784912 6.230803 7.058797 7.345783 4.057417 2.590268 3.749974 1.788099 0.000000 4.557261 5.067147 3.568909 5.456413 4.159083 4.723153 4.149733 2.186463 6.011296 5.252618 6.750841 4.453214 1.105396 6.426932 6.299802 7.750740 8.063155 5.178282 3.797913 4.807292 5.668010 5.206933 3.900801 2.500915 2.499974 6.589093 6.846322 4.521266 4.878491 6.742805 7.251620 7.500897 5.078323 3.731467 5.240338 1.777498 1.782176 0.000000 4.498527 4.948312 6.512624 4.233109 5.938850 6.296719 8.049461 6.232219 2.784431 2.182489 5.206119 9.008106 6.924161 1.110939 2.178635 2.809451 4.247630 6.578875 6.252730 6.822515 6.925229 8.387420 8.383582 5.179944 6.842789 2.565737 3.114422 2.542850 3.099859 6.218690 5.084280 5.377731 8.970134 8.986113 10.041727 6.605021 7.991132 6.987342 0.000000 4.950454 4.487013 6.500243 4.234759 6.291005 5.927246 8.043942 6.204736 2.791777 2.182382 5.215300 8.769557 7.184608 1.110873 2.178971 2.806933 4.248448 6.918297 6.833420 6.218850 6.573986 8.383732 8.579012 5.150629 6.557868 3.133885 2.568411 3.099992 2.535997 6.222962 5.402408 5.086956 8.528545 8.744918 9.844601 7.130529 8.217981 7.215567 1.776893 0.000000 5.553159 5.167732 6.532511 5.303622 6.642094 6.316782 8.025634 5.653468 4.244266 2.808375 6.682418 8.517028 6.327120 2.180796 1.110248 2.179984 2.806624 7.553350 6.947835 6.372424 7.255470 8.669085 8.421209 4.586037 5.835935 4.781749 4.443731 3.139763 2.601082 7.500921 7.019692 6.793971 8.405597 8.173685 9.613016 6.428253 7.385451 5.979345 3.095362 2.536635 0.000000 5.158001 5.575846 6.549522 5.304726 6.313860 6.668338 8.036001 5.689221 4.240682 2.810948 6.676854 8.767415 6.036089 2.180434 1.110202 2.179932 2.803389 7.247478 6.382398 6.966489 7.578356 8.676970 8.227257 4.624522 6.159821 4.430825 4.780271 2.595673 3.156406 7.499514 6.779102 7.015193 8.857802 8.436619 9.819793 5.846161 7.138406 5.708607 2.533114 3.095300 1.775852 0.000000 7.143033 6.831939 8.595515 6.677550 8.456380 8.190673 10.141165 7.953388 5.257930 4.249168 7.757682 10.753728 8.678226 2.809261 2.177997 1.109347 2.181928 9.218341 8.814863 8.343205 8.964312 10.633569 10.576241 6.856315 8.212612 5.450204 5.144904 4.793124 4.451046 8.754431 7.876542 7.662620 10.562963 10.529767 11.851810 8.632986 9.759526 8.409961 3.133642 2.576530 2.532166 3.093466 0.000000 6.838482 7.143384 8.607488 6.675648 8.199700 8.463022 10.148563 7.978870 5.251650 4.248723 7.749358 10.952631 8.469258 2.805846 2.177897 1.109390 2.181806 8.967527 8.375610 8.803868 9.225366 10.638636 10.422051 6.882054 8.446049 5.141220 5.434146 4.454639 4.795293 8.750020 7.659094 7.855407 10.925423 10.735263 12.019682 8.209523 9.574827 8.221270 2.575507 3.123869 3.093462 2.534614 1.774626 0.000000 8.826618 8.833524 10.196226 8.675926 10.059273 10.066188 11.697905 9.281756 7.340946 6.098494 9.892667 12.267467 9.667113 4.781640 3.541612 2.205529 1.105763 10.943697 10.194169 10.185287 10.952899 12.335363 11.968811 8.216722 9.535298 7.449158 7.449441 6.277890 6.283956 10.844018 9.953010 9.951231 12.213534 11.865315 13.350305 9.576241 10.744473 9.160185 4.936307 4.936004 3.822988 3.820418 2.531011 2.530635 0.000000 8.042829 7.784988 9.043866 7.880996 9.138179 8.907153 10.496394 8.006925 6.712046 5.317502 9.222040 10.906539 8.432947 4.286256 2.845044 2.198155 1.106580 10.084615 9.312545 8.889904 9.866198 11.208341 10.807707 6.986370 8.118497 7.064564 6.840881 5.507116 5.222169 10.084047 9.460987 9.294869 10.824408 10.432225 11.988861 8.507169 9.473014 7.857013 4.813981 4.474616 2.621151 3.164909 2.548097 3.108237 1.787458 0.000000 7.771174 8.060613 9.054537 7.878647 8.898933 9.158983 10.502804 8.031621 6.706419 5.316439 9.214292 11.103129 8.215647 4.283402 2.844349 2.197910 1.106548 9.853683 8.894518 9.325454 10.104666 11.212394 10.655152 7.011016 8.355242 6.826901 7.061691 5.212593 5.519582 10.079467 9.278938 9.454731 11.179775 10.640110 12.155080 8.073645 9.280681 7.652717 4.468055 4.812119 3.169171 2.616930 3.108133 2.547867 1.787516 1.785503 0.000000 0.7171581 0.1902730 0.1653262 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= 223 223 224 224 224 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 64708 LenC2= 11620 LenP2D= 36492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.76D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.542824562550 -738.693082059853 -0.150257497303 -739.017459301702 -0.324377241849 -739.018290355090 -0.000831053389 -739.022835525280 -0.004545170190 -739.022931783068 -0.000096257787 -739.022939505121 -0.000007722053 -739.023145454978 -0.000205949857 -739.023146108590 -0.000000653612 -739.023146099770 0.000000008819 -739.023146217007 -0.000000117237 -739.023146222526 -0.000000005519 -739.023146222670 -0.000000000144 -739.023146222731 -0.000000000061 -739.023146223 14 7.357752762283e+02 -4.423222885036e+03 1.596777187056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.60808766e-01 -4.87642060e-02 3.76721607e-05 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018201567 0.000968870 -0.021382756 0.017022340 0.000382194 0.021612251 -0.007467687 -0.002732505 -0.000086784 0.007636037 -0.011432591 -0.000078310 -0.001045301 0.005097432 -0.003479768 -0.002083157 0.004244182 0.003489701 -0.000921676 -0.000547049 -0.006690720 0.010340412 -0.002558394 0.003804482 -0.001891135 -0.002841958 -0.000006506 -0.001630722 0.000793904 -0.000054991 -0.001688441 -0.006617847 -0.000221016 -0.003287829 0.004152739 0.002706621 0.001263422 0.003486543 -0.001884524 -0.004096980 0.003963729 0.000032067 0.003478060 -0.004769077 -0.000079391 0.000493442 0.001074312 0.000058504 0.005866716 0.000596381 0.000043158 -0.008884704 -0.000097427 0.000058613 -0.008054904 -0.000588558 0.001915836 -0.006752540 0.001330403 -0.001809017 -0.008764335 -0.001152340 0.000098743 0.000327625 -0.001697196 0.000185458 -0.000286284 -0.000825252 0.000219615 -0.004878845 0.002206487 0.000261613 -0.000562847 -0.000091896 0.000895426 -0.001355651 0.000414833 -0.000439614 -0.001363256 0.000401879 0.000398112 0.001961502 -0.002233758 0.000290145 0.001851932 -0.002126199 -0.000227113 -0.006765782 0.000681870 -0.000089626 0.002571760 -0.001510307 -0.004468128 0.002500119 -0.001616007 0.004466021 0.000480951 -0.003607103 0.005239475 0.002003206 0.004404664 0.000498323 -0.005751359 0.001251925 -0.000440932 0.001029889 -0.000980361 -0.004997116 -0.005785228 0.003211779 -0.000347900 0.003629409 0.004378541 0.000376149 0.000633380 -0.000247593 -0.002307259 0.000577480 -0.000327762 0.002320006 -0.000054407 -0.000020632 0.002206346 0.000008974 0.000051641 -0.002193062 -0.000722399 -0.000469664 0.001270847 -0.000697204 -0.000442469 -0.001315884 0.007372417 0.000187603 0.000070876 -0.002278359 0.003024468 0.005815037 -0.002179608 0.003227565 -0.005733008 0.021612251 0.004672935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.032469758080 -739.032492568970 -0.000022810891 -739.032492513701 0.000000055269 -739.032492626751 -0.000000113050 -739.032492631777 -0.000000005026 -739.032492633157 -0.000000001380 -739.032492633175 -0.000000000018 -739.032492633 7 7.350544803860e+02 -4.378602025227e+03 1.574936028301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756160 -18.756113 -9.993127 -9.937385 -9.937064 -9.910871 -9.898759 -9.887234 -9.885436 -9.883328 -9.883003 -9.879996 -9.878872 -9.876020 -9.875827 -9.872715 -9.870451 -0.957580 -0.894630 -0.755410 -0.717428 -0.699639 -0.672481 -0.667592 -0.646877 -0.626541 -0.609954 -0.582799 -0.557848 -0.556191 -0.517392 -0.504299 -0.500845 -0.458552 -0.450147 -0.433952 -0.414523 -0.410991 -0.407965 -0.395927 -0.385393 -0.378159 -0.374240 -0.362158 -0.355922 -0.351286 -0.348116 -0.346302 -0.339155 -0.334431 -0.333174 -0.322276 -0.317759 -0.314734 -0.303849 -0.298997 -0.297123 -0.289720 -0.285588 -0.273463 -0.271357 -0.268336 -0.264672 -0.263106 -0.252585 -0.246654 -0.205505 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220 221 222 223 224 225 226 227 228 229 230 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75616 -18.75611 -9.99313 -9.93739 -9.93706 -9.91087 -9.89876 -9.88723 -9.88544 -9.88333 -9.88300 -9.88000 -9.87887 -9.87602 -9.87583 -9.87272 -9.87045 -0.95758 -0.89463 -0.75541 -0.71743 -0.69964 -0.67248 -0.66759 -0.64688 -0.62654 -0.60995 -0.58280 -0.55785 -0.55619 -0.51739 -0.50430 -0.50084 -0.45855 -0.45015 -0.43395 -0.41452 -0.41099 -0.40796 -0.39593 -0.38539 -0.37816 -0.37424 -0.36216 -0.35592 -0.35129 -0.34812 -0.34630 -0.33916 -0.33443 -0.33317 -0.32228 -0.31776 -0.31473 -0.30385 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13239 0.85931 0.94237 0.93064 1.04879 1.23165 1.12912 0.27228 0.38715 0.33101 1.13240 0.85931 0.94255 0.93071 1.04700 1.24316 1.11865 0.27028 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0.72481 0.61250 0.86081 0.87416 0.91428 0.05177 0.12740 0.20362 1.17431 0.81428 0.72456 0.60632 0.85984 0.87274 0.91578 0.08177 0.10807 0.19748 1.17427 0.81436 0.72497 0.68400 0.90406 0.87855 0.91540 0.20661 0.16116 0.23476 0.51532 0.30300 0.51700 0.25317 0.51697 0.25169 0.51528 0.29970 0.51378 0.29188 0.51420 0.27467 0.51200 0.23676 0.51495 0.28986 0.51143 0.28553 0.51139 0.28507 0.51197 0.27394 0.51201 0.27364 0.51305 0.27453 0.50795 0.25847 0.50797 0.25845 0.51273 0.26442 0.51190 0.25947 0.51071 0.27125 0.51251 0.26448 0.51300 0.27094 0.51060 0.26969 0.51381 0.30220 0.51381 0.30163 0.51352 0.29757 0.51353 0.29769 0.51427 0.29172 0.51425 0.29194 0.51154 0.27478 0.51099 0.27937 0.51100 0.27938 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264725 -0.268036 0.383901 0.362545 -0.426484 -0.431939 -0.443314 -0.397063 -0.458578 -0.370738 -0.730983 -0.725246 -0.739394 -0.368387 -0.357898 -0.355148 -0.698143 0.181674 0.229830 0.231336 0.185014 0.194344 0.211128 0.251241 0.195195 0.203034 0.203537 0.214091 0.214348 0.212419 0.233581 0.233580 0.222849 0.228631 0.218040 0.223007 0.216058 0.219710 0.183992 0.184560 0.188912 0.188776 0.194014 0.193802 0.213675 0.209636 0.209617 0.00000 -8.70740330e-01 -9.09119956e-02 7.58814586e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2132 -0.2311 0.0019 2.2252 -101.8362 -105.8010 -111.1613 -0.7019 -0.0974 0.2223 4.4300 0.4651 -4.8951 -0.7019 -0.0974 0.2223 -52.1320 -29.7148 -2.4065 -9.8947 -13.6943 -1.1342 -4.8480 -1.5788 -0.5806 -0.1733 -7297.7545 -1724.2609 -544.2056 -22.3140 33.1281 12.6692 20.7716 32.7911 16.3024 -1527.0390 -1290.0196 -379.2198 2.1324 9.8581 2.3782 0 -739.0324926 7.35E-9 2.801E-5 3.2935884,0.345801,-3.6393895,-0.521809,-0.0724232,0.1653024 C01 [X(C15H30O2)] -0.8707403 -0.090912 0.0007588 @ -0.000019393 -0.000040473 0.000031929 0.000009121 -0.000046846 -0.000057176 -0.000059706 -0.000011218 -0.000002866 -0.000025960 0.000187083 0.000017272 0.000059936 0.000025109 -0.000035734 0.000069505 -0.000004477 0.000061556 0.000001561 0.000024346 0.000003316 0.000029586 0.000054662 -0.000031705 0.000072991 0.000001062 0.000007731 0.000003535 -0.000027076 -0.000003705 0.000039597 -0.000039211 0.000005208 0.000016665 -0.000032372 -0.000026951 0.000019901 -0.000058343 0.000022685 -0.000034233 0.000003353 0.000002864 0.000012408 -0.000005620 0.000002305 0.000004873 0.000012523 -0.000001097 -0.000028988 -0.000036976 0.000000700 -0.000021027 -0.000023951 0.000015463 -0.000023769 0.000026520 0.000018501 -0.000025000 0.000018947 -0.000024238 -0.000025678 -0.000020247 -0.000005747 0.000003841 -0.000007123 0.000012176 0.000012514 0.000003032 -0.000015866 0.000007438 0.000001473 -0.000008131 0.000006118 0.000014679 0.000017203 -0.000011568 0.000003775 -0.000004348 -0.000016597 0.000007013 0.000002775 -0.000003440 0.000000499 -0.000016950 -0.000001055 0.000005290 0.000021614 -0.000052045 -0.000004141 0.000002811 -0.000008697 -0.000020157 -0.000010354 -0.000009105 -0.000022394 0.000015639 0.000002649 -0.000004186 0.000036438 0.000015475 0.000021049 -0.000008710 -0.000023319 0.000001252 -0.000004564 0.000004405 -0.000014813 -0.000036033 -0.000030251 0.000008724 -0.000006437 0.000020792 0.000019111 0.000022222 0.000000903 -0.000008280 -0.000013738 0.000003867 -0.000006246 0.000012012 -0.000001680 0.000003150 0.000016438 -0.000005488 0.000002410 -0.000022483 0.000001963 -0.000007799 0.000011559 -0.000000012 -0.000009308 -0.000013815 0.000022014 -0.000019373 -0.000002450 -0.000007465 0.000013369 0.000023185 -0.000007185 0.000012199 -0.000030508 212.15929999999992 AuxInfo=1/0/N:17,12,13,11,16,7,8,15,14,10,9,5,6,4,3,1,2/E:(2,3)(6,7)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s3;s3;s4;s9;s4;s7;s8;s10;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000242379 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,12,13,11,16,7,8,15,14,10,9,5,6,4,3,1,2/E:(2,3)(6,7)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s3;s3;s4;s9;s4;s7;s8;s10;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1923.inp" -scrdir="/scratch/" chk=000242379-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242379 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000040 0.064981 0.018332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.984869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.5790002242 230 528 230 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,12,13,11,16,7,8,15,14,10,9,5,6,4,3,1,2/E:(2,3)(6,7)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s3;s3;s4;s9;s4;s7;s8;s10;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426807 0.000000 2.516038 2.514404 0.000000 1.478108 1.477543 2.972545 0.000000 1.473742 2.860203 1.554534 2.470932 0.000000 2.867211 1.475623 1.555330 2.476433 2.483159 0.000000 3.843023 3.861749 1.557836 4.338776 2.513111 2.543702 0.000000 3.059136 3.034237 1.558032 3.635326 2.566764 2.536792 2.599655 0.000000 2.411372 2.410120 4.263721 1.537677 3.760183 3.763581 5.739347 4.506098 0.000000 2.936709 2.944419 4.483635 2.594742 4.221935 4.230120 6.040688 4.175022 1.542749 0.000000 2.491830 2.491255 3.757124 1.543974 3.079301 3.085030 4.765556 4.824671 2.552430 3.954835 0.000000 5.128912 4.568223 2.627261 5.412581 3.943357 3.160176 1.545698 3.133206 6.732565 6.884900 5.901186 0.000000 3.823674 4.477868 2.629443 4.794041 3.184060 3.961032 3.138137 1.544100 5.579068 5.093853 5.952960 3.677669 0.000000 4.352613 4.352364 6.025726 3.956525 5.711059 5.713152 7.583224 5.619298 2.560469 1.544836 5.111224 8.392888 6.427567 0.000000 5.340399 5.350327 6.720602 5.174347 6.569708 6.579285 8.251346 5.968614 3.949018 2.580406 6.480990 8.923479 6.563023 1.545275 0.000000 6.747475 6.750218 8.249180 6.509528 8.040018 8.043657 9.786676 7.512611 5.142595 3.964120 7.692350 10.456295 8.069457 2.582189 1.545779 0.000000 7.853890 7.864848 9.136442 7.752088 9.041521 9.051915 10.625813 8.189037 6.488780 5.158353 9.036023 11.183663 8.569081 3.961875 2.577950 1.544198 0.000000 2.134047 3.297313 2.194930 2.792498 1.112366 2.779461 2.651641 3.526198 4.212495 4.981062 2.797005 4.141306 4.147253 6.433419 7.438312 8.865718 9.954786 0.000000 2.049433 3.841911 2.214007 3.369017 1.102736 3.469108 2.860968 2.786573 4.448095 4.694188 4.024772 4.299145 2.823079 6.109805 6.814524 8.272117 9.169766 1.792317 0.000000 3.840820 2.044134 2.214017 3.367499 3.467294 1.102953 2.917105 2.727644 4.439950 4.689343 4.031143 2.964802 4.200436 6.094810 6.810513 8.258140 9.166808 3.824033 4.354244 0.000000 3.313584 2.136246 2.201008 2.804428 2.789361 1.112854 2.685649 3.506446 4.220866 4.992584 2.810817 3.359400 4.804587 6.439083 7.450339 8.872128 9.967278 2.623703 3.830061 1.797786 0.000000 4.044113 4.056687 2.181069 4.387753 2.709913 2.731572 1.110579 3.540727 5.893082 6.457866 4.439597 2.174269 4.162152 7.995966 8.828583 10.337255 11.287814 2.373949 3.204110 3.249780 2.404084 0.000000 4.114691 4.666150 2.182869 4.924037 2.694769 3.495676 1.108727 2.889820 6.267416 6.475510 5.392771 2.174834 2.851949 7.997090 8.581411 10.116734 10.888953 2.883106 2.593883 3.934290 3.683277 1.770365 0.000000 2.664394 2.636913 2.165240 3.125581 2.753503 2.727348 3.527950 1.105434 3.676412 3.130711 4.527905 4.146803 2.176847 4.534668 4.868277 6.413255 7.131151 3.795920 3.044175 2.986734 3.779525 4.333154 3.855806 0.000000 4.002353 3.341928 2.178874 4.293559 3.510165 2.712302 2.884573 1.108781 5.118662 4.716965 5.445836 2.839945 2.174959 6.093421 6.336272 7.854147 8.443101 4.350154 3.833783 2.436287 3.701168 3.859080 3.348272 1.769848 0.000000 2.650725 3.365652 4.913273 2.147667 4.081456 4.593029 6.327143 5.235117 1.107561 2.182555 2.739106 7.471259 6.125974 2.801113 4.241164 5.268314 6.671692 4.417101 4.623347 5.388574 4.924030 6.400262 6.735767 4.434091 5.977703 0.000000 3.366507 2.640815 4.906219 2.147118 4.586753 4.076027 6.329796 5.214931 1.107488 2.182650 2.745511 7.191942 6.433721 2.796283 4.243031 5.265700 6.674318 4.913445 5.393090 4.605143 4.417429 6.402571 6.988901 4.411821 5.661491 1.784445 0.000000 2.573708 3.320064 4.207240 2.828710 3.795978 4.350704 5.728077 3.752425 2.170949 1.106590 4.252625 6.667227 4.385419 2.185227 2.819825 4.263563 5.287800 4.675497 4.028385 4.897866 5.164704 6.233130 5.984656 2.724165 4.465718 2.522468 3.089927 0.000000 3.298369 2.577679 4.189698 2.823726 4.325625 3.794197 5.721827 3.713998 2.170845 1.106635 4.253879 6.344077 4.795336 2.184982 2.827304 4.266515 5.296118 5.138962 4.882890 4.014113 4.678511 6.227102 6.258272 2.677246 4.023632 3.089785 2.526431 1.778929 0.000000 2.808497 2.802589 3.424433 2.219028 2.831317 2.831751 4.111532 4.749591 3.527986 4.801444 1.103018 5.259323 5.832433 6.077679 7.373226 8.656566 9.947281 2.224778 3.805275 3.810075 2.233478 3.589960 4.758991 4.708762 5.334707 3.762524 3.763792 4.976830 4.973513 0.000000 2.730225 3.438093 4.483893 2.177009 3.471060 4.069246 5.464802 5.503227 2.793939 4.238668 1.103542 6.735193 6.453980 5.226806 6.646650 7.760514 9.147603 3.117669 4.215820 5.066333 3.811644 5.108241 5.931533 5.151521 6.252209 2.520147 3.100840 4.429764 4.781443 1.785782 0.000000 3.438115 2.733639 4.488712 2.176343 4.065862 3.482128 5.481735 5.496866 2.787752 4.238450 1.103569 6.436955 6.762018 5.220503 6.647276 7.755896 9.148835 3.799841 5.062442 4.229372 3.134714 5.123619 6.233119 5.143114 5.962415 3.081297 2.520150 4.780246 4.438810 1.785204 1.795433 0.000000 5.329704 4.261626 2.913657 5.307016 4.321249 2.862612 2.210525 3.490246 6.593101 6.816458 5.721042 1.105190 4.377834 8.288108 8.876954 10.377290 11.151821 4.461175 4.900096 2.387030 2.974201 2.557363 3.110145 4.344811 3.006815 7.420879 6.888545 6.776827 6.182014 5.104653 6.665429 6.077551 0.000000 5.394577 4.868214 2.926362 5.775639 4.317008 3.619700 2.206928 2.842938 6.949489 6.854214 6.503224 1.104572 3.159885 8.311119 8.653079 10.180010 10.769719 4.754207 4.523873 3.285057 4.094693 3.107086 2.542907 3.887111 2.338681 7.728962 7.459141 6.566306 6.237569 5.996200 7.327491 7.056064 1.785324 0.000000 6.004482 5.575518 3.569404 6.341644 4.703728 4.127968 2.190618 4.148853 7.722286 7.941460 6.674119 1.105378 4.461177 9.460878 10.005975 11.542567 12.262968 4.731207 4.956247 3.968966 4.125639 2.491991 2.505017 5.195566 3.891116 8.409059 8.182753 7.691427 7.434701 5.912210 7.462951 7.220465 1.781394 1.782407 0.000000 3.450703 4.704661 2.924261 4.672564 2.898027 4.342885 3.510714 2.208684 5.403534 4.986276 5.775792 4.392242 1.105268 6.277242 6.477533 7.948944 8.502181 3.855734 2.219086 4.817319 5.093299 4.378980 3.038605 2.550998 3.109566 5.761041 6.371331 4.125145 4.931089 5.700351 6.096316 6.691588 5.138454 4.055455 5.104375 0.000000 4.573301 5.138330 2.933861 5.530700 3.629555 4.333487 2.853359 2.213118 6.482826 6.121115 6.526542 3.171617 1.105839 7.495424 7.657124 9.166389 9.644306 4.404885 3.224207 4.494487 5.033847 3.902022 2.349264 3.113140 2.554244 7.030927 7.302687 5.449013 5.784912 6.230803 7.058796 7.345783 4.057417 2.590268 3.749974 1.788099 0.000000 4.557261 5.067147 3.568909 5.456413 4.159083 4.723153 4.149734 2.186463 6.011296 5.252618 6.750842 4.453214 1.105395 6.426933 6.299801 7.750740 8.063155 5.178283 3.797914 4.807292 5.668010 5.206933 3.900802 2.500915 2.499974 6.589093 6.846323 4.521266 4.878491 6.742806 7.251620 7.500898 5.078323 3.731467 5.240339 1.777499 1.782177 0.000000 4.498527 4.948312 6.512625 4.233109 5.938850 6.296720 8.049461 6.232219 2.784432 2.182489 5.206120 9.008107 6.924161 1.110939 2.178636 2.809450 4.247630 6.578875 6.252730 6.822515 6.925229 8.387420 8.383582 5.179944 6.842789 2.565737 3.114423 2.542850 3.099859 6.218691 5.084280 5.377732 8.970134 8.986113 10.041727 6.605021 7.991132 6.987342 0.000000 4.950453 4.487013 6.500242 4.234759 6.291004 5.927246 8.043942 6.204736 2.791777 2.182382 5.215299 8.769557 7.184607 1.110872 2.178971 2.806933 4.248448 6.918296 6.833420 6.218849 6.573986 8.383732 8.579012 5.150628 6.557867 3.133885 2.568411 3.099991 2.535997 6.222962 5.402408 5.086957 8.528544 8.744917 9.844601 7.130528 8.217981 7.215567 1.776893 0.000000 5.553159 5.167732 6.532511 5.303622 6.642093 6.316781 8.025633 5.653468 4.244266 2.808375 6.682418 8.517028 6.327119 2.180797 1.110248 2.179985 2.806625 7.553350 6.947835 6.372423 7.255469 8.669084 8.421208 4.586037 5.835935 4.781749 4.443731 3.139763 2.601081 7.500920 7.019692 6.793971 8.405596 8.173684 9.613015 6.428253 7.385451 5.979345 3.095362 2.536635 0.000000 5.158001 5.575846 6.549522 5.304726 6.313859 6.668338 8.036001 5.689220 4.240682 2.810948 6.676854 8.767415 6.036088 2.180435 1.110203 2.179933 2.803390 7.247478 6.382398 6.966489 7.578356 8.676970 8.227256 4.624522 6.159821 4.430825 4.780271 2.595672 3.156406 7.499514 6.779101 7.015194 8.857802 8.436618 9.819793 5.846161 7.138406 5.708606 2.533114 3.095300 1.775853 0.000000 7.143033 6.831939 8.595515 6.677551 8.456380 8.190674 10.141165 7.953388 5.257930 4.249169 7.757682 10.753729 8.678226 2.809261 2.177997 1.109347 2.181928 9.218340 8.814864 8.343205 8.964312 10.633569 10.576241 6.856315 8.212613 5.450204 5.144904 4.793124 4.451047 8.754431 7.876542 7.662620 10.562964 10.529767 11.851811 8.632987 9.759527 8.409961 3.133641 2.576530 2.532167 3.093467 0.000000 6.838482 7.143384 8.607488 6.675648 8.199700 8.463022 10.148563 7.978870 5.251651 4.248723 7.749358 10.952631 8.469257 2.805845 2.177897 1.109390 2.181806 8.967527 8.375610 8.803868 9.225366 10.638636 10.422051 6.882054 8.446049 5.141220 5.434146 4.454638 4.795293 8.750020 7.659093 7.855407 10.925423 10.735262 12.019682 8.209524 9.574827 8.221270 2.575506 3.123869 3.093462 2.534614 1.774625 0.000000 8.826618 8.833524 10.196226 8.675926 10.059272 10.066189 11.697904 9.281755 7.340946 6.098493 9.892667 12.267467 9.667112 4.781640 3.541612 2.205529 1.105762 10.943696 10.194170 10.185287 10.952898 12.335362 11.968810 8.216721 9.535298 7.449158 7.449441 6.277890 6.283956 10.844018 9.953010 9.951232 12.213534 11.865314 13.350305 9.576241 10.744474 9.160185 4.936306 4.936004 3.822988 3.820418 2.531011 2.530635 0.000000 8.042829 7.784988 9.043866 7.880996 9.138178 8.907153 10.496394 8.006925 6.712046 5.317502 9.222040 10.906539 8.432946 4.286256 2.845044 2.198156 1.106580 10.084615 9.312545 8.889904 9.866198 11.208341 10.807707 6.986370 8.118497 7.064564 6.840881 5.507116 5.222169 10.084047 9.460987 9.294869 10.824408 10.432224 11.988861 8.507169 9.473014 7.857013 4.813980 4.474616 2.621151 3.164909 2.548097 3.108236 1.787458 0.000000 7.771174 8.060614 9.054538 7.878647 8.898933 9.158983 10.502804 8.031621 6.706419 5.316439 9.214292 11.103130 8.215647 4.283402 2.844350 2.197910 1.106547 9.853683 8.894519 9.325454 10.104667 11.212395 10.655152 7.011017 8.355242 6.826901 7.061691 5.212592 5.519582 10.079467 9.278938 9.454732 11.179776 10.640110 12.155081 8.073646 9.280682 7.652717 4.468055 4.812119 3.169172 2.616931 3.108133 2.547867 1.787516 1.785502 0.000000 C15H30O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,12,13,11,16,7,8,15,14,10,9,5,6,4,3,1,2/E:(2,3)(6,7)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s3;s3;s4;s9;s4;s7;s8;s10;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7171581 0.1902730 0.1653262 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 64708 LenC2= 11620 LenP2D= 36492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.76D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.572959031499 -738.714220121418 -0.141261089919 -739.024528171828 -0.310308050410 -739.025952683958 -0.001424512130 -739.031849303100 -0.005896619142 -739.031990380009 -0.000141076909 -739.031998372873 -0.000007992864 -739.032461253862 -0.000462880989 -739.032461784991 -0.000000531129 -739.032461777996 0.000000006994 -739.032461874251 -0.000000096255 -739.032461879556 -0.000000005306 -739.032461879674 -0.000000000118 -739.032461879669 0.000000000005 -739.032461880 14 7.350545017766e+02 -4.378601934342e+03 1.574935970462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 939524096 MDV= 586480706 LenX= 586480706 LenY= 586427365 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039540. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.44D+02 2.03D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.78D+01 4.94D-01. 141 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.47D-02 1.34D-02. 140 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 6.82D-06 1.93D-04. 51 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.84D-10 1.21D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.47D-14 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 617 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.653 2.591 166.613 2.376 -0.260 140.739 263.811 6.031 251.520 1.173 -0.334 252.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3738.500S 2018-01-17T12:44:45.000+01:00 -18.75616 -18.75612 -9.99313 -9.93739 -9.93706 -9.91087 -9.89876 -9.88724 -9.88544 -9.88334 -9.88300 -9.87999 -9.87887 -9.87602 -9.87582 -9.87271 -9.87045 -0.95758 -0.89463 -0.75541 -0.71743 -0.69964 -0.67248 -0.66759 -0.64688 -0.62654 -0.60995 -0.58280 -0.55785 -0.55619 -0.51739 -0.50430 -0.50084 -0.45855 -0.45015 -0.43395 -0.41453 -0.41099 -0.40797 -0.39593 -0.38539 -0.37816 -0.37424 -0.36216 -0.35592 -0.35128 -0.34811 -0.34630 -0.33915 -0.33443 -0.33317 -0.32228 -0.31776 -0.31473 -0.30385 -0.29900 -0.29712 -0.28972 -0.28559 -0.27347 -0.27136 -0.26834 -0.26467 -0.26311 -0.25258 -0.24666 -0.20551 -0.20027 0.05532 0.05882 0.07057 0.08915 0.09677 0.09831 0.09882 0.10905 0.11165 0.11617 0.12192 0.12509 0.12964 0.13357 0.14015 0.14236 0.14612 0.14858 0.15258 0.15912 0.16146 0.16427 0.16614 0.16752 0.17099 0.17397 0.17605 0.18363 0.18536 0.18590 0.18792 0.19259 0.20284 0.20712 0.21327 0.21588 0.22068 0.22500 0.22823 0.23317 0.23797 0.23895 0.24166 0.24794 0.25500 0.26425 0.26984 0.27848 0.28174 0.28657 0.28694 0.30147 0.30694 0.31232 0.31950 0.32698 0.32858 0.33446 0.33820 0.34217 0.35525 0.36728 0.37333 0.38568 0.38894 0.39427 0.39470 0.39964 0.41278 0.41626 0.41822 0.42628 0.43591 0.45378 0.47181 0.47732 0.48897 0.49649 0.50213 0.51434 0.52766 0.53516 0.54561 0.55558 0.56225 0.58868 0.59586 0.60279 0.61899 0.64010 0.65636 0.74004 0.80591 0.84135 0.85289 0.86720 0.87493 0.89044 0.90974 0.91588 0.92642 0.95827 0.96358 0.97142 0.98226 0.98782 1.00386 1.00466 1.01250 1.01829 1.03138 1.05281 1.06348 1.06834 1.08265 1.08940 1.10659 1.11069 1.11614 1.12592 1.12630 1.14135 1.14804 1.15308 1.16977 1.17092 1.18170 1.18907 1.19940 1.20794 1.22164 1.22770 1.25200 1.26824 1.30283 1.30686 1.33427 1.34053 1.39890 1.40839 1.42580 1.48691 1.58266 1.79131 1.85112 22.45465 22.49186 22.55514 22.58375 22.60122 22.61285 22.62253 22.63468 22.63965 22.66590 22.67144 22.69035 22.69459 22.70283 22.71991 41.57441 41.60156 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264758 -0.268000 0.383905 0.362538 -0.426312 -0.432040 -0.443327 -0.397287 -0.458581 -0.370721 -0.730930 -0.725202 -0.739263 -0.368378 -0.357878 -0.355132 -0.698138 0.181635 0.229799 0.231354 0.185024 0.194339 0.211127 0.251302 0.195242 0.203028 0.203526 0.214081 0.214334 0.212415 0.233575 0.233578 0.222844 0.228618 0.218034 0.222988 0.216043 0.219695 0.183985 0.184552 0.188902 0.188767 0.194007 0.193796 0.213673 0.209632 0.209613 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 O O C C C C C C C C C C C C C C C -0.264758 -0.268000 0.383905 0.362538 -0.014878 -0.015661 -0.037861 0.049256 -0.052028 0.057694 -0.051362 -0.055706 -0.080538 0.000158 0.019790 0.032671 -0.065220 0.00000 -8.70230927e-01 9.52289945e-02 1.04096919e-02 1.95653389e+02 2.59135868e+00 1.66613467e+02 2.37601707e+00 -2.59896458e-01 1.40738582e+02 0.0004 0.0005 0.0007 3.1636 8.3466 13.1924 32.1301 39.2261 46.2328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9568 38.9860 46.0157 76.0829 81.1236 86.7937 101.2061 113.1440 133.5661 140.7104 154.9167 181.6450 202.5086 216.8045 227.2607 230.2535 233.2055 271.6264 276.5479 296.4248 305.5118 324.7288 370.9108 401.2514 402.5283 423.1821 440.1837 456.2182 498.5060 520.0465 562.1125 644.6432 698.8223 718.6898 723.9397 730.3581 750.8328 761.2514 787.1477 808.5574 880.9979 886.0297 907.9620 916.6354 923.1866 933.2118 954.9594 976.9539 993.3245 1002.9179 1008.0044 1024.2979 1035.3687 1043.1493 1054.2558 1061.8105 1068.5795 1073.1395 1082.3701 1089.3187 1133.5737 1158.1502 1168.8147 1178.0823 1196.0244 1201.4716 1230.6277 1231.6297 1244.2056 1250.6891 1267.6097 1281.6111 1283.1936 1286.2853 1288.4598 1297.8941 1311.5184 1333.0469 1335.6167 1347.3876 1351.5648 1354.4533 1360.1644 1366.9584 1378.1038 1390.2681 1391.0505 1394.8352 1441.2793 1455.0366 1459.7830 1463.2508 1465.2299 1466.1785 1470.8343 1475.0453 1477.8927 1480.8558 1480.9971 1482.8401 1484.0999 1488.2409 1489.0790 1490.1438 1494.7492 2935.8459 2942.9548 2946.7542 2955.3163 2961.7226 2967.2319 2971.3243 2979.0560 2982.4467 2984.9681 2985.3978 2986.2189 2995.4622 2999.6091 3002.7792 3010.1475 3028.4969 3037.7139 3044.3628 3063.7927 3066.0325 3067.2750 3068.5474 3069.1149 3071.7228 3074.7957 3076.6294 3081.5487 3096.1838 3100.4045 3.6006 3.2916 1.5628 2.8337 2.8912 2.3726 2.0787 1.6632 2.6270 1.8650 2.9278 1.4909 1.4534 2.3294 3.1099 1.3130 1.1320 2.0070 2.7097 2.7223 2.0868 2.1843 3.0260 2.5183 2.0651 3.5657 2.9499 2.7297 3.7043 3.9600 3.4444 3.6691 4.4543 1.4984 1.1654 2.6683 1.2678 1.2841 1.2774 1.3840 1.2829 1.8925 2.1743 1.8893 1.8139 1.8693 5.4128 1.2093 3.2289 1.5725 2.6955 2.2621 3.0206 1.3158 3.0134 1.9144 2.5219 2.1914 2.1881 2.6414 3.3670 1.9147 2.2516 1.8546 1.7604 1.9405 1.2470 1.3071 2.5236 1.2963 1.3323 1.0379 1.1718 1.3601 1.1712 1.1192 1.3780 1.3203 1.4832 1.3890 1.5460 1.6857 1.5917 1.3737 1.2299 1.2182 1.2171 1.2036 1.0844 1.0670 1.0750 1.0668 1.0742 1.0597 1.0677 1.0688 1.0430 1.0548 1.0546 1.0626 1.0772 1.0493 1.0898 1.0537 1.0693 1.0679 1.0685 1.0588 1.0587 1.0607 1.0583 1.0371 1.0366 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