Gaussian 09 GINC-KIMIK2072 CBGUSER 000000293 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 426.08542199999994 0 1 AuxInfo=1/0/N:25,28,23,27,22,20,26,18,19,21,24,17,16,15,14,4,5,7,12,13,9,10,11,6,3,8,2,1/CRV:1.3,3.3,7.3,11.3,14.2,18.1,20.1,22.1,27.4,28.4/rA:48P4P4OOOOO1OOO1OOO1NN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;s4;s5s18;s3s18;s3s14s19;s6s20;s14;s7s14s15;s23;s15s16s25;s11;s17s27;s18;s19;s20;s21;s22;s22;s4;s5;s23;s25;s9;s16;s16;s27;s27;s28;s28;s12;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19043.inp" -scrdir="/scratch/" chk=000000293.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000293 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 31 31 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 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 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 9 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 25 25 27 27 27 28 28 6 8 9 10 8 11 12 13 20 21 18 35 19 36 22 24 39 27 46 21 23 24 24 26 26 40 41 28 47 48 19 20 29 21 30 22 31 32 33 34 25 37 26 38 28 42 43 44 45 1.7055 1.7013 1.7668 1.5728 1.7643 1.7277 1.697 1.5739 1.4937 1.4682 1.4535 0.9899 1.4399 1.0152 1.4896 1.279 0.9892 1.5108 1.0096 1.4977 1.3786 1.4511 1.3725 1.357 1.3725 1.0164 1.0192 1.4628 1.0201 1.0174 1.5393 1.5509 1.1048 1.5661 1.1171 1.5146 1.1087 1.1085 1.1049 1.1045 1.3825 1.0922 1.445 1.0913 1.5463 1.1021 1.1047 1.1053 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 9 8 8 8 11 11 12 20 18 19 1 1 1 2 2 21 21 23 24 26 26 40 28 28 47 4 4 4 19 19 20 5 5 5 18 18 21 3 3 3 18 18 22 3 3 3 14 14 19 6 6 6 20 20 33 14 14 25 7 7 14 23 23 26 15 15 16 11 11 11 28 28 42 17 17 17 27 27 44 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 8 9 11 12 14 14 14 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 8 9 10 9 10 10 11 12 13 12 13 13 21 35 36 22 2 39 27 46 23 24 24 26 40 41 41 47 48 48 19 20 29 20 29 29 18 21 30 21 30 30 18 22 31 22 31 31 14 19 32 19 32 32 20 33 34 33 34 34 25 37 37 14 15 15 26 38 38 16 25 25 28 42 43 42 43 43 27 44 45 44 45 45 113.1406 103.7331 110.8755 94.3199 115.5644 117.8342 102.8815 100.6127 113.4203 104.8265 115.9165 117.1522 108.6701 110.2566 103.9779 125.6281 135.6014 116.2237 117.5223 111.8642 121.915 116.7976 121.2081 120.5094 121.9855 117.8782 120.1188 119.3796 118.2393 115.9503 116.8773 112.4024 106.0648 102.4936 108.5374 110.423 110.9529 113.2132 112.0303 102.7628 109.0778 108.3462 104.2507 109.7673 109.8404 112.6022 110.0878 110.133 109.0137 107.1493 109.1573 113.8971 108.4844 109.0577 109.1093 111.2852 105.6225 111.0178 108.8577 110.7763 120.6426 115.7505 123.5973 118.038 124.1 117.8619 116.9616 120.483 122.5413 116.3533 122.7464 120.9 107.3627 108.5718 108.5176 109.7938 112.7308 109.7481 110.4261 109.7085 112.81 108.163 109.4427 106.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 6 9 10 6 8 10 11 12 13 8 12 13 8 11 13 21 21 21 20 20 20 35 35 35 36 36 36 1 1 1 2 2 2 23 23 23 24 24 24 21 21 24 24 21 21 23 23 26 26 24 24 40 40 41 41 47 47 47 48 48 48 4 4 4 20 20 20 29 29 29 4 4 4 19 19 19 29 29 29 5 5 5 18 18 18 30 30 30 3 3 3 18 18 18 31 31 31 14 14 37 37 23 23 38 38 11 11 11 42 42 42 43 43 43 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 27 6 6 6 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 20 20 20 21 21 21 18 18 18 19 19 19 22 22 22 27 27 27 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 22 22 22 2 2 2 39 39 39 1 1 1 27 27 27 46 46 46 18 22 31 14 19 32 19 20 29 18 21 30 20 33 34 28 42 43 3 19 32 3 19 32 25 37 25 37 7 15 7 15 7 14 16 25 15 25 15 25 27 44 45 27 44 45 5 21 30 5 21 30 5 21 30 3 22 31 3 22 31 3 22 31 3 14 32 3 14 32 3 14 32 6 33 34 6 33 34 6 33 34 26 38 26 38 15 16 15 16 17 44 45 17 44 45 17 44 45 -44.9975 55.8836 -176.6983 77.5969 -29.3324 -153.0566 70.777 -174.125 -52.1695 -54.9169 53.1373 179.0921 -112.7024 142.4668 11.6618 -39.7262 66.7864 -163.1326 -24.3928 -145.2324 93.5356 -121.9466 1.7465 119.7126 19.0906 -99.0251 140.2127 168.9063 53.9694 -68.9186 129.5812 6.7382 -113.5421 -166.489 74.8683 -44.3701 -1.4035 -120.9945 117.3588 -178.1994 62.2097 -59.4371 -176.0517 2.8627 0.6042 179.5186 -5.8709 174.2362 177.3091 -2.5839 -177.6356 2.2503 -179.8448 -0.047 178.7793 -1.0225 0.3005 -179.5014 123.3372 4.2106 -113.8458 -85.9243 154.9491 36.8927 79.8623 -158.8396 -44.016 -156.7756 -35.4774 79.3461 -39.9504 81.3477 -163.8287 163.642 -77.4306 45.8837 37.3298 156.2572 -80.4284 -78.1366 40.7908 164.1052 141.3571 -98.0025 23.3262 21.6147 142.2551 -96.4162 -93.7382 26.9022 148.2309 -78.1835 44.8193 167.0133 166.1615 -70.8357 51.3583 42.8724 165.8752 -71.9309 1.5799 -179.7542 -177.2462 1.4196 -1.939 177.8499 179.4248 -0.7863 -153.7761 -33.7159 81.4621 -35.9247 84.1355 -160.6864 86.767 -153.1728 -37.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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 48 48 48 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= 23436 NPrTT= 118016 LenC2= 19125 LenP2D= 56681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.63D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00282 0.00351 0.00419 0.00503 0.00620 0.00642 0.00772 0.00898 0.00969 0.01122 0.01253 0.01392 0.01727 0.01752 0.01907 0.01942 0.02031 0.02056 0.02062 0.02164 0.02174 0.02553 0.02809 0.03192 0.04045 0.04243 0.04499 0.04609 0.05103 0.05186 0.05451 0.05511 0.05554 0.05623 0.05873 0.05942 0.06190 0.06200 0.06760 0.06914 0.07465 0.07894 0.08667 0.08924 0.09800 0.10403 0.10939 0.11239 0.11593 0.12238 0.12748 0.13503 0.13680 0.13998 0.14493 0.15186 0.15483 0.15849 0.15977 0.15999 0.16000 0.16001 0.16011 0.16144 0.16240 0.16553 0.17383 0.17672 0.19001 0.19556 0.20197 0.21179 0.21211 0.21612 0.22544 0.23385 0.23700 0.24381 0.24603 0.25000 0.25035 0.25087 0.25458 0.26727 0.27406 0.27760 0.28395 0.29305 0.30301 0.31083 0.31339 0.31831 0.32029 0.32198 0.32516 0.32736 0.32749 0.33043 0.33106 0.33161 0.33174 0.33197 0.33319 0.33606 0.33875 0.34481 0.34564 0.34666 0.34691 0.35596 0.35871 0.36243 0.38206 0.38338 0.38601 0.39600 0.42381 0.44461 0.44763 0.44918 0.45243 0.45805 0.46839 0.48339 0.49096 0.49623 0.49886 0.50490 0.50917 0.52565 0.56466 0.56701 0.71964 0.92134 1.15459 1.51056 5.08935 RFO step: Lambda=-4.13976559D-07. 1 2 3 0.00121187 0.00000260 0.00000000 0.00000105 0.00000004 0.00000004 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 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 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 3.23090 3.19514 3.35221 2.97237 3.38994 3.23878 3.18253 2.97475 2.82070 2.77010 2.74966 1.87169 2.74155 1.91372 2.81902 2.41817 1.86777 2.84852 1.93139 2.83146 2.60181 2.74158 2.59530 2.56500 2.59477 1.92056 1.92590 2.77514 1.93921 1.92688 2.91024 2.91487 2.09885 2.94969 2.09812 2.86775 2.09310 2.09428 2.08974 2.08558 2.61345 2.06501 2.73053 2.06221 2.91338 2.08478 2.08831 2.09033 2.09392 1.85942 1.82867 1.96603 1.67308 2.10368 1.99536 1.73912 1.80232 1.95526 1.78951 2.05358 2.07820 1.89874 1.89721 1.79427 2.13844 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0.00192 0.00185 -0.00178 -0.00217 -0.00184 0.00201 0.00212 0.00195 -0.00030 -0.00067 -0.00025 -0.00031 -0.00036 -0.00041 0.00380 0.00395 0.00371 -0.00004 -0.00007 -0.00007 0.00022 0.00019 0.00026 -0.00160 -0.00143 -0.00147 0.00053 0.00047 0.00049 -0.00114 -0.00121 -0.00123 0.00072 0.00077 0.00081 -0.00037 -0.00043 -0.00039 -0.00006 -0.00012 -0.00008 0.00015 0.00015 -0.00018 -0.00018 0.00019 0.00008 0.00050 0.00039 -0.00039 -0.00028 0.00014 -0.00003 -0.00007 0.00010 -0.00004 0.00013 -0.00100 -0.00122 -0.00112 -0.00116 -0.00138 -0.00129 0.00060 0.00055 0.00071 0.00033 0.00028 0.00044 0.00050 0.00045 0.00061 -0.00028 -0.00028 -0.00034 -0.00016 -0.00016 -0.00021 -0.00031 -0.00031 -0.00037 -0.00025 -0.00019 -0.00029 -0.00028 -0.00023 -0.00032 -0.00039 -0.00033 -0.00042 -0.00032 -0.00023 -0.00008 -0.00039 -0.00030 -0.00015 -0.00029 -0.00020 -0.00005 -0.00013 -0.00011 -0.00013 -0.00011 0.00025 0.00007 0.00022 0.00004 0.00086 0.00115 0.00108 0.00072 0.00102 0.00095 0.00080 0.00110 0.00103 3.23077 3.19536 3.35208 2.97234 3.38973 3.23887 3.18263 2.97478 2.82066 2.77006 2.74970 1.87164 2.74180 1.91367 2.81902 2.41813 1.86776 2.84852 1.93148 2.83155 2.60181 2.74160 2.59533 2.56499 2.59478 1.92056 1.92590 2.77523 1.93927 1.92686 2.91027 2.91483 2.09882 2.94955 2.09808 2.86778 2.09311 2.09427 2.08976 2.08555 2.61345 2.06501 2.73054 2.06221 2.91338 2.08475 2.08830 2.09036 2.09389 1.85946 1.82903 1.96598 1.67307 2.10365 1.99512 1.73936 1.80241 1.95508 1.78908 2.05349 2.07858 1.89869 1.89731 1.79431 2.13870 2.42410 2.02484 2.07040 1.97711 2.13146 2.02881 2.11975 2.10254 2.12913 2.05706 2.09696 2.03683 2.03724 2.00709 2.00158 1.89204 1.94096 1.79693 1.89009 1.93762 1.92902 1.96922 1.93967 1.81426 1.89531 1.91130 1.81814 1.90609 1.92222 1.97965 1.91014 1.92476 1.91687 1.86756 1.89121 1.96273 1.89929 1.92488 1.88677 1.94086 1.86415 1.93275 1.90895 1.92852 2.10438 2.02042 2.15834 2.06049 2.16787 2.05482 2.04035 2.10406 2.13868 2.02972 2.14427 2.10919 1.85362 1.89118 1.90655 1.92341 1.96079 1.92570 1.91566 1.91494 1.97898 1.88540 1.91028 1.85565 -0.63481 1.12571 -2.97827 1.84676 -0.02692 -2.16935 1.48526 -2.89814 -0.67541 -1.70627 0.13358 2.39144 -1.35560 3.07689 0.76032 -0.13129 1.67042 -2.31108 -0.47981 -2.60005 1.56701 -2.00527 0.12988 2.20533 -1.11314 -3.10968 1.03869 3.09722 1.07431 -1.08029 2.28826 0.16308 -1.94234 -3.00920 1.20783 -0.89069 -0.10862 -2.18623 1.95898 3.11740 1.03979 -1.09818 -3.07943 0.05377 -0.02662 3.10659 -0.06811 3.07741 -3.12589 0.01963 -3.14075 -0.00335 3.13973 -0.00585 3.13860 0.00090 0.00662 -3.13107 2.15718 0.08798 -1.98376 -1.65597 2.55802 0.48628 1.56567 -2.60005 -0.56627 -2.66612 -0.54866 1.48513 -0.61318 1.50428 -2.74512 2.76085 -1.45171 0.70569 0.63362 2.70424 -1.42154 -1.38549 0.68512 2.84253 2.36122 -1.81575 0.30772 0.27083 2.37705 -1.78267 -1.75173 0.35448 2.47795 -1.29789 0.83229 2.96173 2.96609 -1.18691 0.94253 0.81670 2.94688 -1.20686 0.01671 -3.13943 -3.11580 0.01124 -0.00057 3.13686 -3.12731 0.01013 -2.88198 -0.79462 1.21882 -0.83724 1.25012 -3.01962 1.31784 -2.87799 -0.86454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000048 0.009094 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.905458e-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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 9 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 25 25 27 27 27 28 28 6 8 9 10 8 11 12 13 20 21 18 35 19 36 22 24 39 27 46 21 23 24 24 26 26 40 41 28 47 48 19 20 29 21 30 22 31 32 33 34 25 37 26 38 28 42 43 44 45 1.7097 1.6908 1.7739 1.5729 1.7939 1.7139 1.6841 1.5742 1.4926 1.4659 1.4551 0.9905 1.4508 1.0127 1.4918 1.2796 0.9884 1.5074 1.022 1.4983 1.3768 1.4508 1.3734 1.3573 1.3731 1.0163 1.0191 1.4685 1.0262 1.0197 1.54 1.5425 1.1107 1.5609 1.1103 1.5175 1.1076 1.1082 1.1058 1.1036 1.383 1.0928 1.4449 1.0913 1.5417 1.1032 1.1051 1.1062 1.1081 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 6 6 6 8 8 9 8 8 8 11 11 12 20 18 19 1 1 1 2 2 21 21 23 24 26 26 40 28 28 47 4 4 4 19 19 20 5 5 5 18 18 21 3 3 3 18 18 22 3 3 3 14 14 19 6 6 6 20 20 33 14 14 25 7 7 14 23 23 26 15 15 16 11 11 11 28 28 42 17 17 17 27 27 44 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 8 9 11 12 14 14 14 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 8 9 10 9 10 10 11 12 13 12 13 13 21 35 36 22 2 39 27 46 23 24 24 26 40 41 41 47 48 48 19 20 29 20 29 29 18 21 30 21 30 30 18 22 31 22 31 31 14 19 32 19 32 32 20 33 34 33 34 34 25 37 37 14 15 15 26 38 38 16 25 25 28 42 43 42 43 43 27 44 45 44 45 45 106.5371 104.775 112.645 95.8607 120.5323 114.3257 99.6445 103.2655 112.0282 102.5316 117.6613 119.0724 108.7896 108.7023 102.804 122.5235 138.8873 116.009 118.6172 113.2869 122.124 116.2445 121.451 120.4663 121.9905 117.8608 120.1464 116.7077 116.7265 114.9971 114.683 108.4179 111.2073 102.9577 108.2891 111.0103 110.523 112.8333 111.1415 103.9455 108.5923 109.5036 104.1677 109.2133 110.1325 113.4255 109.4472 110.2804 109.8252 107.0003 108.359 112.4603 108.8245 110.2852 108.1034 111.2004 106.8202 110.7369 109.3739 110.4906 120.573 115.7616 123.6635 118.0584 124.2069 117.7343 116.9039 120.553 122.5375 116.2942 122.8569 120.8485 106.2057 108.3628 109.2361 110.2024 112.3403 110.3336 109.7523 109.7084 113.3997 108.023 109.4535 106.3246 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 9 10 6 9 10 6 8 10 11 12 13 8 12 13 8 11 13 21 21 21 20 20 20 35 35 35 36 36 36 1 1 1 2 2 2 23 23 23 24 24 24 21 21 24 24 21 21 23 23 26 26 24 24 40 40 41 41 47 47 47 48 48 48 4 4 4 20 20 20 29 29 29 4 4 4 19 19 19 29 29 29 5 5 5 18 18 18 30 30 30 3 3 3 18 18 18 31 31 31 14 14 37 37 23 23 38 38 11 11 11 42 42 42 43 43 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 6 6 6 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 20 20 20 21 21 21 18 18 18 19 19 19 22 22 22 27 27 27 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 22 22 22 2 2 2 39 39 39 1 1 1 27 27 27 46 46 46 18 22 31 14 19 32 19 20 29 18 21 30 20 33 34 28 42 43 3 19 32 3 19 32 25 37 25 37 7 15 7 15 7 14 16 25 15 25 15 25 27 44 45 27 44 45 5 21 30 5 21 30 5 21 30 3 22 31 3 22 31 3 22 31 3 14 32 3 14 32 3 14 32 6 33 34 6 33 34 6 33 34 26 38 26 38 15 16 15 16 17 44 45 17 44 45 17 44 -36.4748 64.3886 -170.7479 105.9134 -1.4183 -124.1896 84.9841 -166.1722 -38.81 -97.7452 7.6922 137.0333 -77.6523 176.3138 43.5864 -7.7405 95.4818 -132.628 -27.4887 -148.9678 89.7868 -114.906 7.4307 126.3409 -63.6869 -178.0895 59.5968 177.4277 61.5261 -61.9241 131.1731 9.4129 -111.2179 -172.4554 69.1597 -51.0791 -6.202 -125.2372 112.264 178.6172 59.582 -62.9167 -176.4473 3.0721 -1.5148 178.0046 -3.9132 176.3182 -179.129 1.1024 -179.9292 -0.1761 179.885 -0.333 179.8325 0.0458 0.3817 -179.4049 123.6546 5.111 -113.5964 -94.8134 146.643 27.9356 89.6719 -149.0032 -32.4853 -152.7765 -31.4516 85.0663 -35.1618 86.1631 -157.319 158.2012 -83.161 40.4522 36.313 154.9508 -81.4359 -79.3651 39.2727 162.8859 135.3024 -104.0237 17.6475 15.5338 136.2077 -102.1211 -100.3446 20.3293 142.0004 -74.3452 47.7003 169.6993 169.9667 -67.9878 54.0112 46.8102 168.8558 -69.1452 0.9651 -179.8699 -178.5149 0.6501 -0.0472 179.7251 -179.1943 0.578 -165.1745 -45.5945 69.7714 -48.0117 71.5683 -173.0657 75.4605 -164.9595 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 426.08542199999994 AuxInfo=1/0/N:25,28,23,27,22,20,26,18,19,21,24,17,16,15,14,4,5,7,12,13,9,10,11,6,3,8,2,1/CRV:1.3,3.3,7.3,11.3,14.2,18.1,20.1,22.1,27.4,28.4/rA:48P4P4OOOOO1OOO1OOO1NN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;s4;s5s18;s3s18;s3s14s19;s6s20;s14;s7s14s15;s23;s15s16s25;s11;s17s27;s18;s19;s20;s21;s22;s22;s4;s5;s23;s25;s9;s16;s16;s27;s27;s28;s28;s12;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208824 0.000000 4.083377 4.347392 0.000000 5.975837 6.835225 3.707981 0.000000 7.375126 7.057396 3.634113 3.197920 0.000000 1.705527 4.042793 3.071486 4.372704 6.082379 0.000000 8.258788 7.800656 4.184622 5.359441 2.642464 7.175800 0.000000 1.701290 1.764334 3.884789 6.520420 7.194180 2.843204 7.809053 0.000000 1.766842 3.227182 5.145026 6.334316 7.954362 2.731541 9.240007 2.543416 0.000000 1.572808 4.462444 5.117173 7.050470 8.561026 2.700792 9.201094 2.770825 2.861901 0.000000 3.643154 1.727719 3.473808 5.418827 5.572909 3.729820 6.704777 2.730755 3.565144 5.152386 0.000000 3.557667 1.697021 5.711272 7.587599 8.251373 4.639471 9.305101 2.663757 2.734361 4.719371 2.713933 0.000000 4.465377 1.573879 5.001823 7.930335 7.586519 5.330201 7.886270 2.792385 4.714980 5.477443 2.799828 2.791906 0.000000 6.275744 6.293178 2.414810 4.859016 3.411792 5.303298 2.342291 5.913998 7.508132 7.037461 5.511294 7.841318 6.479687 0.000000 8.560478 8.420481 4.830254 6.814472 4.752979 7.651629 2.342575 8.099454 9.876246 9.160073 7.733929 10.046555 8.311293 2.418906 0.000000 9.422501 9.571763 6.302528 8.625051 6.980668 8.715494 4.661545 8.989555 10.956622 9.672964 9.233697 11.218235 9.315953 4.114199 2.319209 0.000000 6.734736 5.218671 3.806980 4.735195 2.916019 6.004222 4.192552 6.020437 6.960987 8.159266 3.713963 6.344250 5.516748 4.439857 6.055320 8.149854 0.000000 5.291417 5.723359 2.403566 1.453531 2.455196 3.833558 4.399689 5.516092 5.812653 6.468576 4.309331 6.695788 6.670920 3.700565 5.837656 7.693201 3.575385 0.000000 6.211713 6.354820 2.442174 2.550517 1.439921 4.847600 2.887801 6.187242 6.979206 7.285870 5.022690 7.583065 6.998132 2.568279 4.427942 6.432270 3.391760 1.539288 0.000000 3.920762 4.857442 1.493721 2.497280 3.681590 2.447485 4.947114 4.271944 4.750491 4.987483 3.797295 5.885803 5.863629 3.471844 5.829780 7.342505 4.288138 1.550926 2.409913 0.000000 5.542764 5.385238 1.468175 3.764471 2.510732 4.482118 2.738344 5.206952 6.515859 6.571290 4.318939 6.820914 5.800375 1.497674 3.761349 5.605758 3.219303 2.426361 1.566111 2.406410 0.000000 2.843887 4.026598 2.460789 3.187962 4.840271 1.489620 6.304569 3.426970 3.322198 4.122929 3.084966 4.719075 5.320228 4.793525 7.202016 8.622624 4.745478 2.550487 3.760586 1.514597 3.654283 0.000000 5.885825 6.285062 2.713757 5.579059 4.703155 5.083274 3.602518 5.590044 7.345521 6.369111 5.842436 7.840033 6.429663 1.378618 2.807616 3.676285 5.544443 4.490271 3.651052 3.798383 2.515291 4.972128 0.000000 7.708804 7.484304 3.757233 5.596008 3.433335 6.709326 1.278952 7.272371 8.884445 8.486517 6.613556 9.057859 7.523100 1.451142 1.372484 3.593189 4.774739 4.557650 3.124453 4.701700 2.511672 6.079219 2.465681 0.000000 6.985850 7.410237 4.093636 6.798404 5.743454 6.288952 4.111638 6.661749 8.539874 7.261207 7.116211 8.996171 7.377684 2.398881 2.459879 2.451243 6.702736 5.791192 4.819302 5.139297 3.783322 6.309403 1.382474 2.835646 0.000000 8.264473 8.394398 4.959276 7.321495 5.718009 7.484262 3.561263 7.849370 9.737508 8.647423 7.949515 10.027103 8.252440 2.742388 1.357040 1.372459 6.874328 6.340880 5.101104 6.006264 4.235837 7.301160 2.410547 2.369893 1.445003 0.000000 4.851164 2.771274 3.281115 5.429255 4.714485 4.677036 5.610646 3.805252 5.033742 6.287697 1.510817 4.019054 3.127206 4.783497 6.791424 8.453076 2.471785 4.136856 4.431168 3.965883 3.619993 3.811217 5.359994 5.655357 6.580267 7.181794 0.000000 5.751169 4.074240 3.719550 4.734789 3.897686 5.220438 5.373566 5.032434 5.726516 7.260938 2.463308 5.001295 4.609733 5.073286 7.016845 8.955584 1.462833 3.614431 3.982789 4.021903 3.707755 3.998745 5.945325 5.739822 7.211693 7.642035 1.546287 0.000000 5.385097 5.300930 2.803692 2.054763 2.555778 4.130335 4.738450 5.420725 5.629956 6.733101 3.712034 6.178602 6.252024 4.268322 6.398087 8.356068 2.820804 1.104784 2.161311 2.195841 2.819708 2.679192 5.150224 5.056136 6.483741 6.989632 3.477816 2.683851 0.000000 6.629562 7.173751 2.968468 2.718130 2.127897 5.158662 2.981638 6.781689 7.544806 7.522402 5.952012 8.408749 7.829490 2.604308 4.163514 6.020357 4.485913 2.177461 1.117084 2.798846 2.191324 4.269286 3.514343 3.041767 4.516171 4.756309 5.454111 5.090572 3.069828 0.000000 4.170107 5.674216 2.141185 2.668449 4.208196 2.569057 5.238463 4.801336 5.192887 4.932813 4.796731 6.667692 6.674389 3.621989 5.824611 7.125787 5.289192 2.194506 2.819816 1.108730 2.945661 2.163170 3.703445 4.845915 4.917651 5.855001 5.023477 5.120901 3.098312 2.761076 0.000000 5.909436 5.113166 2.110091 4.376333 2.555522 5.055831 2.726726 5.290425 6.720119 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4.051440 6.018837 5.612238 7.137920 7.441800 6.071576 5.371364 2.386875 2.805823 3.473135 4.750810 4.487352 3.711547 0.000000 7.844273 7.681908 3.964531 4.090433 1.012695 6.664305 1.773909 7.306799 8.737545 8.923819 6.321484 8.766284 8.410450 3.162056 4.040811 6.336357 3.424560 3.287516 1.944600 4.301898 2.625394 5.562669 4.530761 2.790284 5.401630 5.145804 5.257880 4.512686 3.464916 2.322342 4.746478 2.571543 5.574085 5.999653 3.888111 0.000000 4.776249 6.095221 2.267378 5.246947 5.084626 4.000896 4.439005 4.725567 6.404822 5.057213 5.860652 7.308408 6.659530 2.097039 3.898425 4.620998 5.683858 4.288834 3.854938 3.250492 2.664453 4.198011 1.092756 3.426421 2.186817 3.437099 5.258084 5.958921 4.971637 3.889610 3.104561 3.357444 4.589850 5.121536 5.988032 5.068774 0.000000 6.969630 8.383713 4.742891 7.286480 6.798501 6.323367 5.206104 6.991660 8.693793 6.827876 8.276074 9.671813 8.687435 3.387548 3.450745 2.748199 7.659877 6.506296 5.728249 5.650154 4.667955 6.683036 2.153573 3.928930 1.091275 2.230451 7.525972 8.203404 7.290091 5.420551 5.257786 5.244914 7.131700 7.535798 7.932738 6.461354 2.543643 0.000000 2.379360 4.235841 5.957501 6.804906 8.712637 3.201965 10.084073 3.490534 0.988382 3.001932 4.975328 3.394871 5.488751 8.281856 10.637355 11.609424 8.188540 6.477242 7.715109 5.393496 7.372511 3.958259 8.020833 9.684475 9.163728 10.421101 6.200198 7.070288 6.393107 8.227000 5.660575 7.728618 3.975940 3.926044 7.631754 9.461764 7.005442 9.209784 0.000000 9.479122 10.629826 6.774768 8.891595 7.840914 8.742315 5.591014 9.383242 11.180935 9.379273 10.351554 12.010993 10.819941 4.744823 3.261261 1.016317 8.983646 8.197623 7.081336 7.684554 6.235168 8.911324 4.042079 4.452094 2.679312 2.096878 9.378715 9.837249 8.991508 6.598901 7.289361 6.667904 9.333690 9.712373 9.343721 7.219710 4.837372 2.552465 11.720189 0.000000 10.247895 11.062824 6.997988 8.765484 7.222728 9.371918 4.713901 9.999175 11.861942 10.390599 10.530040 12.483347 11.278899 4.659142 2.470924 1.019144 8.552211 8.083526 6.755920 7.898366 6.113189 9.262312 4.466345 3.842946 3.360891 2.057175 9.403730 9.607935 8.816453 6.254580 7.612879 6.422071 9.615557 10.019127 9.040595 6.444348 5.475223 3.759316 12.467646 1.764061 0.000000 4.293357 3.065761 2.490747 5.206619 4.368647 4.124531 5.211465 3.039221 5.106084 5.506212 2.130031 4.475838 3.665312 4.113164 6.261720 7.856191 2.630414 3.805442 3.943944 3.416073 2.980119 3.459002 4.570585 5.127491 5.833272 6.552740 1.103219 2.183719 3.405819 4.919019 4.402478 2.464671 2.707874 4.391801 5.696020 4.758226 4.156307 6.435020 6.048319 8.339764 8.441212 0.000000 5.367409 2.937419 4.298583 6.755114 5.581010 5.605631 6.401495 3.793979 5.859103 6.555086 2.142661 4.381872 2.927028 5.653296 7.545356 9.127291 2.878839 5.389019 5.499319 5.170130 4.604763 4.989289 6.131087 6.464405 7.279513 7.896033 1.105086 2.212060 4.752698 6.536638 6.189702 3.821228 4.033508 5.814543 7.122152 5.909125 5.774887 7.854586 6.845456 9.617893 9.645549 1.812618 0.000000 5.575971 4.219386 3.743643 4.334388 3.632546 5.014421 5.629370 4.664490 5.737852 7.068169 2.526290 4.932472 5.196444 5.325878 7.387157 9.370530 2.115611 3.248186 3.792213 3.789058 3.852917 3.722728 6.197367 6.045656 7.526586 8.014441 2.157699 1.106155 2.231139 4.875553 4.875872 3.415077 2.921350 4.092668 4.465007 4.383756 5.936888 8.296878 6.573641 10.011928 9.807092 2.572856 3.088082 0.000000 6.561902 4.322168 5.040704 6.085030 4.830013 6.368808 6.476482 5.302976 6.628982 8.011910 2.752533 5.130046 4.849570 6.386193 8.242047 10.210830 2.162607 4.957064 5.238150 5.399475 5.040397 5.251587 7.249517 6.963857 8.499676 8.908171 2.177719 1.108054 3.974305 6.346410 6.500559 4.283706 4.291674 5.702837 6.143198 5.371599 7.035546 9.263419 7.532015 10.864734 10.592490 3.092425 2.486845 1.772114 0.000000 2.878731 2.289495 5.686591 6.992340 8.128204 3.911905 9.596069 2.632584 1.654075 4.037617 3.167390 1.022048 3.558621 8.060718 10.442705 11.669312 6.811730 6.307609 7.423454 5.478069 6.949368 4.077736 8.036786 9.371657 9.279944 10.410763 4.588130 5.515954 5.869381 8.204125 6.154122 6.960260 3.445463 4.316085 7.675318 8.863261 7.121100 9.488903 2.382025 11.900974 12.450501 4.798677 5.049145 5.241109 5.738701 0.000000 6.997361 5.896531 3.836334 4.620975 2.180599 6.215580 3.744001 6.061459 7.590764 8.304883 4.357020 6.963929 6.538676 4.257720 5.784432 7.963192 1.026188 3.443219 2.968905 4.307235 3.060415 4.986980 5.447873 4.465749 6.585684 6.682061 3.228970 2.136416 2.849390 3.987427 5.217361 2.321798 4.500168 5.498995 4.531314 2.532252 5.606587 7.533807 8.436836 8.748271 8.211015 3.197937 3.815517 2.307798 2.869978 7.281932 0.000000 7.544394 5.764886 4.810443 6.259015 3.826501 7.118245 4.700328 6.287512 8.109232 8.814969 4.359300 6.980927 6.016426 5.183543 6.510734 8.555907 1.019660 4.993563 4.528936 5.575605 4.170698 6.043300 6.234726 5.338565 7.277689 7.354488 3.024880 2.131473 4.326939 5.537963 6.546783 3.145974 5.335508 6.679945 6.224852 3.923415 6.372831 8.168043 9.036905 9.311490 8.777891 3.318559 3.092003 2.964593 2.414664 7.513773 1.725426 0.000000 0.2180839 0.0898662 0.0823159 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= 316 318 318 318 318 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 118016 LenC2= 18942 LenP2D= 55990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.63D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 317 317 318 319 319 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2157.20252637715 -2155.73257637253 1.469950004626 -2157.35897937915 -1.626403006624 -2158.01580601189 -0.656826632739 -2158.14688872489 -0.131082713005 -2158.21476670855 -0.067877983652 -2158.22155346350 -0.006786754952 -2158.22301978231 -0.001466318811 -2158.22330070197 -0.000280919660 -2158.22334537775 -0.000044675777 -2158.22336067915 -0.000015301401 -2158.22335333333 0.000007345815 -2158.22336421683 -0.000010883502 -2158.22336490859 -0.000000691760 -2158.22336533033 -0.000000421739 -2158.22336536909 -0.000000038759 -2158.22336537063 -0.000000001534 -2158.22336537086 -0.000000000236 -2158.22336537084 0.000000000022 -2158.22336537 19 2.149741091096e+03 -1.191255743469e+04 4.189568458060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. 1.07095976e+00 -1.73303265e+00 4.56728489e-01 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 15 15 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 -0.005232648 0.000138478 0.002740861 -0.004467281 0.003481357 -0.000065282 0.000677876 -0.000309614 -0.000834630 0.000303817 -0.000160859 0.000546724 0.001698905 -0.001736448 -0.000900233 0.003282193 0.000332085 0.002137667 -0.000344418 -0.000395466 -0.001603029 0.008473562 -0.002397072 -0.001140104 0.000410863 -0.000177048 -0.001001726 -0.001240221 -0.000234393 -0.000709633 -0.000499268 0.004676083 -0.001297910 0.001903314 -0.000913063 -0.004113092 -0.000939819 -0.000176113 0.000604516 0.000227815 -0.002145198 0.000921492 -0.000001787 -0.000406986 -0.000301048 0.000154269 0.000003182 0.000074382 -0.004597141 0.007028285 0.001229145 0.000224775 -0.001121251 0.000094389 -0.001469919 -0.000588124 0.003136813 -0.000417291 -0.000487624 0.001183502 0.001539261 -0.000048386 0.002448013 -0.002045574 -0.002625972 -0.002291115 0.000099556 0.000536593 -0.000331058 -0.000692765 0.000357278 0.001064797 0.000270742 0.000067948 0.000141071 -0.000352902 0.000031245 0.000132526 0.000073624 0.000690163 0.000624551 0.000037126 0.002976919 -0.002858770 0.000422088 -0.002875616 0.001145462 0.000730601 0.000358662 -0.001443526 0.000228233 0.000177187 0.000345704 0.000771782 -0.000524257 -0.001059164 0.000377737 -0.001073123 0.000458950 0.000448994 0.000009991 -0.000471958 0.000011583 -0.000139607 -0.000090997 0.001423743 -0.000013003 0.000727082 0.000039220 -0.000075690 -0.000051247 -0.000006864 0.000243142 0.000014971 -0.000277821 0.000408744 0.000347265 0.000018639 -0.000091224 -0.000018764 -0.000017561 0.000038633 0.000013117 -0.002257030 -0.000321929 -0.000138546 0.000425489 -0.000020059 0.000240820 -0.000208267 0.001664229 -0.000792231 -0.000955289 -0.000436096 0.000285861 -0.001017260 -0.000237120 0.003263970 0.003681931 -0.004070958 -0.000915285 -0.000916613 0.000582094 -0.001494304 0.008473562 0.001740914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2158.23844996122 -2158.23847762332 -0.000027662099 -2158.23847637535 0.000001247966 -2158.23847811781 -0.000001742458 -2158.23847814873 -0.000000030921 -2158.23847816998 -0.000000021252 -2158.23847817286 -0.000000002880 -2158.23847817295 -0.000000000084 -2158.23847817287 0.000000000077 -2158.23847817 9 2.149643082405e+03 -1.184182901426e+04 4.154454938898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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31.444852 31.461322 31.479194 31.536480 41.352949 41.384335 41.418852 41.447381 41.470074 41.491176 41.505625 41.532177 41.539970 41.545361 41.571926 166.421124 166.521609 106.133984 106.133834 29.118673 29.117169 29.117521 29.117692 29.116953 29.116643 29.117909 29.118248 29.118240 29.117510 29.117464 22.044164 22.045709 22.045031 22.049929 15.958771 15.958214 15.958402 15.957492 15.957211 15.957343 15.955568 15.957480 15.958530 15.959391 15.954210 15.612222 15.611306 14.677635 14.681606 14.676150 14.680492 14.675528 14.676637 2.459414 2.240200 2.533876 2.460339 2.553844 2.556040 2.735859 2.802822 2.540850 2.881907 2.163545 2.878693 2.102879 2.059103 1.795941 1.768451 1.843325 1.826445 1.829989 1.897137 2.141224 1.778314 1.878284 2.076385 1.685825 1.551396 1.758666 1.797125 1.522308 1.782540 1.454799 1.467830 1.713651 1.792526 1.628073 1.499924 1.307612 1.494004 1.495219 2.048657 1.597812 1.529647 1.570340 1.664268 2.141686 1.683727 1.530264 1.902767 1.608144 1.568295 1.927179 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2.302637 2.348426 2.430494 2.256839 2.338018 1.983826 2.149928 2.875772 2.458490 2.499074 2.175084 2.645077 2.350981 2.201429 2.372131 2.323960 2.406781 2.534442 2.402752 2.329350 2.393134 2.550650 2.427669 2.419264 2.363713 2.503859 2.321956 2.192119 2.684333 2.543943 2.399967 2.806574 2.656801 2.712700 2.685434 2.694144 2.674500 2.719757 2.943813 2.768981 2.748401 2.597917 2.708402 2.872060 2.870287 2.803670 2.896579 2.761090 2.786550 3.005091 2.856581 3.001470 2.946565 2.850961 2.840634 2.922030 2.855694 2.839886 2.925432 2.890419 2.866355 2.966334 3.044459 2.947390 2.990175 2.980327 2.802702 2.858757 2.921528 2.952268 2.903419 2.970053 2.987413 3.034934 2.787736 3.055400 2.914124 3.086788 3.035912 2.877895 3.060064 3.023963 3.062717 3.196505 3.472976 3.109791 3.624859 4.687935 4.072110 3.603704 3.768736 3.811411 4.755449 4.128141 4.409065 4.798132 5.094138 4.891105 5.188660 5.250253 5.179509 5.303430 11.446197 11.456925 11.465831 11.476931 11.512035 11.530358 25.350880 25.395969 57.402864 57.402334 57.408969 57.405551 57.400274 57.415108 57.398177 57.387016 57.382012 57.375746 57.392624 80.070951 80.073132 80.072615 80.071753 105.855002 105.853824 105.852350 105.848966 105.848464 105.848408 105.843898 105.844859 105.844425 105.843927 105.842076 431.297003 431.406871 2.149643082405D+03 PT36254.100S 2017-04-17T10:59:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P P O O O O O O O O O O O N N N N 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 1.472306 1.472532 -0.310881 -0.425468 -0.449687 -0.503489 -0.327935 -0.764097 -0.764779 -0.549703 -0.568027 -0.662357 -0.575469 -0.220332 -0.042986 -0.617775 -0.674260 -0.158711 -0.187840 0.017634 -0.078614 -0.368801 -0.070323 0.112697 -0.344411 0.192746 -0.238120 -0.387682 0.237515 0.236128 0.239371 0.317713 0.296723 0.256798 0.356114 0.391082 0.304445 0.239915 0.417370 0.325461 0.345185 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 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-0.000000009 0.000014920 -0.000000360 0.000003589 0.000001014 -0.000011030 -0.000002867 0.000007692 0.000000458 -0.000001492 0.000007403 0.000000712 -0.000004218 0.000006779 -0.000007786 -0.000003686 -0.000007167 -0.000005965 -0.000001862 -0.000007175 -0.000019010 0.000013908 0.000002700 -0.000003754 0.000007592 -0.000027535 0.000089041 0.000009948 -0.000004101 0.000001508 0.000005085 -0.000023102 -0.000013199 426.08542199999994 AuxInfo=1/0/N:25,28,23,27,22,20,26,18,19,21,24,17,16,15,14,4,5,7,12,13,9,10,11,6,3,8,2,1/CRV:1.3,3.3,7.3,11.3,14.2,18.1,20.1,22.1,27.4,28.4/rA:48P4P4OOOOO1OOO1OOO1NN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;s4;s5s18;s3s18;s3s14s19;s6s20;s14;s7s14s15;s23;s15s16s25;s11;s17s27;s18;s19;s20;s21;s22;s22;s4;s5;s23;s25;s9;s16;s16;s27;s27;s28;s28;s12;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000000293 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C11H20N4O11P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.08542199999994 0 1 AuxInfo=1/0/N:25,28,23,27,22,20,26,18,19,21,24,17,16,15,14,4,5,7,12,13,9,10,11,6,3,8,2,1/CRV:1.3,3.3,7.3,11.3,14.2,18.1,20.1,22.1,27.4,28.4/rA:48P4P4OOOOO1OOO1OOO1NN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;s4;s5s18;s3s18;s3s14s19;s6s20;s14;s7s14s15;s23;s15s16s25;s11;s17s27;s18;s19;s20;s21;s22;s22;s4;s5;s23;s25;s9;s16;s16;s27;s27;s28;s28;s12;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28146.inp" -scrdir="/scratch/" chk=000000293-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 000000293 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 31 31 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 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 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000080 0.086432 0.024816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.192878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3379.4925624999 336 776 336 116 116 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 48 48 48 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 0 426.08542199999994 AuxInfo=1/0/N:25,28,23,27,22,20,26,18,19,21,24,17,16,15,14,4,5,7,12,13,9,10,11,6,3,8,2,1/CRV:1.3,3.3,7.3,11.3,14.2,18.1,20.1,22.1,27.4,28.4/rA:48P4P4OOOOO1OOO1OOO1NN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;s4;s5s18;s3s18;s3s14s19;s6s20;s14;s7s14s15;s23;s15s16s25;s11;s17s27;s18;s19;s20;s21;s22;s22;s4;s5;s23;s25;s9;s16;s16;s27;s27;s28;s28;s12;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.262995 0.000000 4.010279 4.707062 0.000000 5.948562 6.925720 3.649084 0.000000 7.261557 7.117439 3.596201 3.260250 0.000000 1.709720 4.194224 3.005139 4.363662 6.040163 0.000000 8.174088 8.231250 4.172152 5.212812 2.663055 7.080778 0.000000 1.690794 1.793879 3.697123 6.211780 6.784180 2.725356 7.642286 0.000000 1.773912 3.276332 5.235412 6.401825 8.010982 2.759859 9.354054 2.572561 0.000000 1.572911 4.447395 4.971571 7.079505 8.437864 2.732767 9.009683 2.834604 2.814163 0.000000 3.981531 1.713886 4.009200 5.782431 5.691120 4.229762 7.119282 2.680593 4.019680 5.417439 0.000000 3.498920 1.684120 5.802655 7.324829 8.067650 4.522236 9.507395 2.727770 2.610442 4.678840 2.650704 0.000000 4.372864 1.574169 5.602751 8.245372 7.988408 5.472094 8.759441 2.795401 4.583287 5.217668 2.814326 2.809034 0.000000 6.199855 6.818565 2.425617 4.695328 3.445656 5.189329 2.342798 5.854998 7.595370 6.836158 6.075404 8.101853 7.391710 0.000000 8.497583 9.066772 4.842943 6.548942 4.783103 7.512004 2.345128 8.140572 9.971597 8.945798 8.325709 10.441229 9.439465 2.417725 0.000000 9.377223 10.341393 6.327125 8.308397 7.016497 8.549517 4.664311 9.191630 11.025718 9.446923 9.912386 11.739396 10.573573 4.111771 2.319260 0.000000 6.719117 5.218818 3.932513 5.292202 3.135497 6.182481 4.361757 5.582744 7.286208 8.026862 3.730763 6.379880 5.703276 4.581124 6.190443 8.252921 0.000000 5.250914 5.841758 2.394644 1.455055 2.458249 3.833594 4.346568 5.192764 5.893968 6.454642 4.651732 6.498041 7.041062 3.662194 5.750052 7.595490 4.006142 0.000000 6.156770 6.559243 2.433761 2.521985 1.450767 4.828032 2.813891 5.899867 7.065960 7.219147 5.355833 7.500582 7.517739 2.543325 4.357002 6.372930 3.679583 1.540031 0.000000 3.899441 5.082338 1.492650 2.432006 3.670379 2.436224 4.887771 4.052168 4.820769 4.977210 4.296024 5.785125 6.280153 3.418682 5.740670 7.244450 4.589654 1.542483 2.411692 0.000000 5.468194 5.760259 1.465871 3.721070 2.509715 4.423313 2.725027 5.002909 6.634852 6.406450 4.796740 6.952335 6.503809 1.498343 3.757707 5.605005 3.392082 2.442701 1.560911 2.405469 0.000000 2.809096 4.127466 2.453940 3.189935 4.819910 1.491761 6.279339 3.144624 3.383070 4.124514 3.562079 4.507090 5.520377 4.763036 7.148098 8.551146 5.056794 2.558007 3.766116 1.517548 3.668759 0.000000 5.816539 6.877909 2.739362 5.407766 4.746998 4.950578 3.603603 5.652241 7.398323 6.149480 6.464422 8.161375 7.376433 1.376820 2.808685 3.676669 5.629405 4.463142 3.656801 3.756145 2.516868 4.933381 0.000000 7.634025 8.024654 3.759850 5.393488 3.462757 6.592051 1.279639 7.209002 8.985557 8.283426 7.139996 9.348709 8.509707 1.450780 1.373376 3.594028 4.924935 4.491898 3.059445 4.630211 2.504453 6.041188 2.466744 0.000000 6.928363 8.087493 4.121250 6.570769 5.791835 6.138733 4.114894 6.819228 8.584956 7.033020 7.771356 9.409865 8.450376 2.396927 2.461373 2.451109 6.779018 5.740616 4.808216 5.077911 3.784345 6.255717 1.382977 2.837793 0.000000 8.208272 9.099633 4.980198 7.043637 5.756115 7.329304 3.563532 7.983450 9.807896 8.422834 8.597142 10.474847 9.420053 2.739125 1.357340 1.373094 6.978748 6.258120 5.051180 5.918939 4.233623 7.238826 2.410170 2.370420 1.444936 0.000000 4.765026 2.772057 3.487090 5.685382 4.795488 4.760348 5.924419 3.371286 5.233621 6.084030 1.507371 4.079526 3.324134 5.109370 7.186144 8.864904 2.462459 4.350666 4.624335 4.177592 3.889314 3.982295 5.655272 6.009847 6.909909 7.566718 0.000000 5.867483 4.059650 3.952801 5.228026 3.964356 5.520193 5.549977 4.688059 6.161922 7.288360 2.438468 5.042118 4.723742 5.307006 7.243684 9.194194 1.468538 3.994022 4.214655 4.379754 3.943179 4.392524 6.165378 5.954476 7.433494 7.873059 1.541693 0.000000 5.326765 5.335452 2.816644 2.126022 2.522278 4.135615 4.762072 5.025753 5.735352 6.693807 3.944274 5.937953 6.543231 4.302525 6.408156 8.358176 3.328300 1.110664 2.163051 2.200295 2.884840 2.692697 5.181920 5.077036 6.504880 6.998992 3.690152 3.103880 0.000000 6.668475 7.465181 3.026178 2.601236 2.121168 5.208945 2.795604 6.622805 7.664664 7.577443 6.362189 8.372266 8.438104 2.562227 3.999034 5.897449 4.740561 2.166734 1.110280 2.848171 2.196901 4.315859 3.552592 2.888829 4.512595 4.654710 5.676033 5.324670 3.049008 0.000000 4.203552 5.947003 2.143111 2.534525 4.217870 2.581988 5.119911 4.695333 5.238516 5.006002 5.327584 6.582217 7.128840 3.506220 5.640867 6.922284 5.580397 2.178007 2.822863 1.107620 2.915555 2.166796 3.605046 4.699321 4.782317 5.672642 5.235030 5.471566 3.093434 2.824647 0.000000 5.823245 5.486619 2.097701 4.437528 2.551461 5.018714 2.749849 5.038253 6.902650 6.844594 4.418302 6.800341 6.057445 2.131864 4.054066 5.992324 2.471335 3.054857 2.205474 3.183564 1.108245 4.192489 3.175669 2.790708 4.345898 4.658818 3.249990 3.231433 3.117035 3.041956 3.891799 0.000000 2.847758 3.205740 2.618335 3.774356 4.819248 2.154385 6.379563 2.619058 3.208293 4.348166 2.468130 3.675721 4.624735 5.011808 7.421884 8.933472 4.390794 2.887503 4.002160 2.171232 3.758230 1.105844 5.295601 6.247208 6.657258 7.594401 3.024846 3.513213 2.608234 4.773281 3.084706 3.986989 0.000000 3.428023 4.815964 3.405646 2.887889 5.157742 2.096712 6.898747 3.994532 3.551277 4.702409 4.183534 4.857411 6.307783 5.566956 7.888411 9.336369 5.674624 2.754958 4.193851 2.152247 4.451707 1.103642 5.805557 6.760599 7.100832 8.033532 4.765544 4.945140 2.853402 4.647201 2.556396 5.016217 1.815315 0.000000 6.847758 7.548206 4.356419 0.990456 3.039293 5.307467 5.216170 6.996406 7.213439 8.030839 6.256053 7.939583 8.842531 5.140806 6.789437 8.683875 5.320163 2.005596 2.740490 3.297551 4.162255 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1.091275 2.230451 7.525972 8.203404 7.290092 5.420552 5.257786 5.244915 7.131700 7.535798 7.932738 6.461354 2.543644 0.000000 2.379360 4.235841 5.957501 6.804906 8.712637 3.201965 10.084074 3.490534 0.988382 3.001932 4.975328 3.394871 5.488751 8.281856 10.637355 11.609424 8.188540 6.477241 7.715109 5.393495 7.372511 3.958259 8.020833 9.684475 9.163728 10.421101 6.200198 7.070288 6.393107 8.227000 5.660576 7.728618 3.975940 3.926045 7.631754 9.461764 7.005442 9.209785 0.000000 9.479123 10.629826 6.774768 8.891595 7.840914 8.742316 5.591014 9.383242 11.180936 9.379273 10.351555 12.010993 10.819941 4.744823 3.261261 1.016318 8.983647 8.197624 7.081337 7.684555 6.235169 8.911324 4.042079 4.452095 2.679313 2.096878 9.378715 9.837249 8.991508 6.598902 7.289361 6.667905 9.333691 9.712373 9.343722 7.219710 4.837373 2.552465 11.720190 0.000000 10.247895 11.062823 6.997987 8.765483 7.222727 9.371918 4.713900 9.999174 11.861942 10.390599 10.530040 12.483347 11.278898 4.659141 2.470924 1.019144 8.552211 8.083526 6.755920 7.898366 6.113189 9.262312 4.466344 3.842946 3.360891 2.057175 9.403730 9.607935 8.816452 6.254580 7.612879 6.422071 9.615557 10.019127 9.040595 6.444347 5.475223 3.759316 12.467646 1.764061 0.000000 4.293357 3.065761 2.490746 5.206618 4.368646 4.124530 5.211465 3.039221 5.106083 5.506211 2.130031 4.475838 3.665311 4.113164 6.261720 7.856191 2.630413 3.805442 3.943943 3.416073 2.980119 3.459001 4.570586 5.127491 5.833272 6.552740 1.103219 2.183719 3.405819 4.919019 4.402477 2.464670 2.707873 4.391800 5.696020 4.758226 4.156307 6.435020 6.048319 8.339765 8.441212 0.000000 5.367409 2.937419 4.298583 6.755113 5.581010 5.605631 6.401496 3.793980 5.859104 6.555086 2.142661 4.381873 2.927028 5.653297 7.545356 9.127291 2.878838 5.389020 5.499319 5.170130 4.604763 4.989289 6.131088 6.464404 7.279513 7.896033 1.105086 2.212060 4.752697 6.536638 6.189702 3.821228 4.033508 5.814543 7.122152 5.909125 5.774887 7.854586 6.845456 9.617893 9.645548 1.812619 0.000000 5.575971 4.219385 3.743643 4.334387 3.632546 5.014420 5.629370 4.664490 5.737851 7.068168 2.526291 4.932472 5.196444 5.325879 7.387158 9.370531 2.115612 3.248185 3.792213 3.789058 3.852918 3.722728 6.197368 6.045656 7.526586 8.014442 2.157699 1.106156 2.231139 4.875553 4.875871 3.415077 2.921349 4.092668 4.465007 4.383756 5.936888 8.296879 6.573641 10.011928 9.807092 2.572856 3.088082 0.000000 6.561902 4.322168 5.040704 6.085029 4.830013 6.368808 6.476483 5.302976 6.628982 8.011910 2.752534 5.130047 4.849570 6.386193 8.242047 10.210830 2.162606 4.957064 5.238150 5.399475 5.040397 5.251587 7.249517 6.963857 8.499675 8.908171 2.177720 1.108054 3.974304 6.346410 6.500559 4.283706 4.291674 5.702837 6.143198 5.371598 7.035546 9.263419 7.532015 10.864734 10.592489 3.092425 2.486845 1.772114 0.000000 2.878731 2.289495 5.686591 6.992340 8.128204 3.911905 9.596069 2.632584 1.654075 4.037617 3.167389 1.022047 3.558621 8.060718 10.442704 11.669312 6.811729 6.307608 7.423454 5.478069 6.949368 4.077736 8.036786 9.371656 9.279943 10.410763 4.588130 5.515954 5.869381 8.204125 6.154122 6.960259 3.445463 4.316085 7.675318 8.863261 7.121100 9.488903 2.382026 11.900974 12.450501 4.798676 5.049144 5.241108 5.738701 0.000000 6.997361 5.896531 3.836334 4.620975 2.180599 6.215579 3.744001 6.061459 7.590764 8.304883 4.357021 6.963929 6.538676 4.257720 5.784432 7.963191 1.026188 3.443219 2.968904 4.307235 3.060415 4.986980 5.447873 4.465748 6.585684 6.682060 3.228970 2.136417 2.849390 3.987426 5.217361 2.321797 4.500167 5.498995 4.531314 2.532251 5.606587 7.533807 8.436836 8.748271 8.211014 3.197937 3.815517 2.307799 2.869978 7.281932 0.000000 7.544394 5.764886 4.810444 6.259015 3.826501 7.118245 4.700329 6.287512 8.109232 8.814969 4.359301 6.980927 6.016426 5.183543 6.510733 8.555907 1.019660 4.993564 4.528936 5.575606 4.170699 6.043300 6.234726 5.338564 7.277688 7.354488 3.024880 2.131473 4.326939 5.537963 6.546782 3.145974 5.335508 6.679945 6.224853 3.923415 6.372830 8.168043 9.036905 9.311490 8.777890 3.318559 3.092003 2.964594 2.414664 7.513773 1.725427 0.000000 C11H20N4O11P2 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 0 426.08542199999994 AuxInfo=1/0/N:25,28,23,27,22,20,26,18,19,21,24,17,16,15,14,4,5,7,12,13,9,10,11,6,3,8,2,1/CRV:1.3,3.3,7.3,11.3,14.2,18.1,20.1,22.1,27.4,28.4/rA:48P4P4OOOOO1OOO1OOO1NN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;s4;s5s18;s3s18;s3s14s19;s6s20;s14;s7s14s15;s23;s15s16s25;s11;s17s27;s18;s19;s20;s21;s22;s22;s4;s5;s23;s25;s9;s16;s16;s27;s27;s28;s28;s12;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2180839 0.0898662 0.0823159 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= 23436 NPrTT= 118016 LenC2= 18942 LenP2D= 55990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.63D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 314 314 317 317 317 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2157.22343932522 -2155.83811920369 1.385320121532 -2157.35340691751 -1.515287713828 -2157.97498806141 -0.621581143899 -2158.13966170995 -0.164673648535 -2158.22723266450 -0.087570954551 -2158.23526386903 -0.008031204527 -2158.23782404058 -0.002560171557 -2158.23822445742 -0.000400416841 -2158.23830999319 -0.000085535767 -2158.23831531587 -0.000005322674 -2158.23838933515 -0.000074019280 -2158.23838943786 -0.000000102719 -2158.23838795161 0.000001486253 -2158.23839252343 -0.000004571823 -2158.23839276029 -0.000000236852 -2158.23839277297 -0.000000012681 -2158.23839277349 -0.000000000522 -2158.23839277350 -0.000000000008 -2158.23839277354 -0.000000000045 -2158.23839277 20 2.149643501526e+03 -1.184182978081e+04 4.154455324007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 402653184 MDV= 402421139 LenX= 402421139 LenY= 402307802 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652364 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= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 4.85D+02 9.56D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 2.24D+02 2.78D+00. 144 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 9.09D-01 8.06D-02. 144 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 7.14D-04 1.42D-03. 117 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.64D-07 2.61D-05. 17 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.40D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.29D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 713 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.101 8.424 255.693 14.978 5.393 191.324 433.130 19.530 514.002 28.165 26.857 352.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10994.100S 2017-04-22T11:39:54.000+02:00 -76.56253 -76.54505 -18.84298 -18.83039 -18.82453 -18.81507 -18.80891 -18.80357 -18.79238 -18.78520 -18.77258 -18.76964 -18.74745 -14.07914 -14.04386 -14.00355 -13.97989 -10.03813 -10.01641 -10.01246 -9.98967 -9.98886 -9.98787 -9.98146 -9.97837 -9.95909 -9.93887 -9.93479 -6.52976 -6.51283 -4.74652 -4.74615 -4.74542 -4.72982 -4.72885 -4.72856 -1.02566 -0.99982 -0.99386 -0.97543 -0.97113 -0.96288 -0.94842 -0.94626 -0.94104 -0.91844 -0.90941 -0.90510 -0.88753 -0.82462 -0.80617 -0.74963 -0.74130 -0.71160 -0.68216 -0.66355 -0.63180 -0.62069 -0.61025 -0.58410 -0.57429 -0.56655 -0.55531 -0.53858 -0.53573 -0.52009 -0.50860 -0.50453 -0.49240 -0.48785 -0.48097 -0.47171 -0.46551 -0.45915 -0.44265 -0.43390 -0.43147 -0.42680 -0.41888 -0.41592 -0.41080 -0.40443 -0.40114 -0.39689 -0.39498 -0.39195 -0.37951 -0.37729 -0.37100 -0.36357 -0.35252 -0.34900 -0.33596 -0.33524 -0.33043 -0.32368 -0.32098 -0.31832 -0.31518 -0.31297 -0.30688 -0.29957 -0.29571 -0.28612 -0.27671 -0.27497 -0.26456 -0.26062 -0.25734 -0.25367 -0.24069 -0.23420 -0.23167 -0.22843 -0.22097 -0.18876 -0.11940 -0.08370 -0.06704 -0.04869 -0.03924 -0.01673 -0.00225 0.01325 0.02666 0.03276 0.03448 0.03988 0.04571 0.04783 0.05295 0.05677 0.05898 0.06959 0.07616 0.08419 0.08673 0.08805 0.09272 0.09911 0.10880 0.11137 0.11604 0.12192 0.13171 0.13413 0.13679 0.14524 0.15407 0.15958 0.16158 0.16695 0.17448 0.17857 0.18105 0.18807 0.20207 0.20454 0.20962 0.21432 0.22321 0.22926 0.23067 0.24076 0.24380 0.25005 0.25407 0.26534 0.27749 0.28598 0.28823 0.29471 0.30347 0.31216 0.31475 0.32144 0.32938 0.33492 0.34058 0.34289 0.35066 0.36091 0.36272 0.36603 0.37157 0.37882 0.38232 0.38398 0.39355 0.39933 0.40339 0.41161 0.41501 0.41901 0.42717 0.43463 0.44017 0.45029 0.45357 0.46080 0.46786 0.47939 0.49273 0.50059 0.50515 0.51163 0.52408 0.53700 0.54829 0.55279 0.55818 0.56509 0.58175 0.58721 0.59763 0.60501 0.61708 0.62972 0.63134 0.63713 0.64445 0.65843 0.66725 0.67431 0.67913 0.68929 0.70040 0.70864 0.71202 0.74152 0.74420 0.75045 0.75602 0.76851 0.77721 0.78925 0.79291 0.79841 0.80728 0.81443 0.82247 0.83466 0.83904 0.84064 0.85112 0.85998 0.87021 0.87993 0.89166 0.91033 0.91565 0.92315 0.93656 0.94207 0.94532 0.95333 0.96190 0.96668 0.98139 0.99627 1.00776 1.01604 1.03434 1.03799 1.04986 1.05283 1.06790 1.07466 1.08631 1.09045 1.11561 1.11973 1.13643 1.15697 1.17077 1.18752 1.19358 1.22754 1.23185 1.25687 1.27443 1.29203 1.29975 1.31635 1.33601 1.37244 1.40112 1.43523 1.45625 1.46371 1.51862 1.54799 1.55405 1.56641 1.68404 1.69862 1.71238 1.76628 1.77429 1.82352 4.53200 4.56562 4.60683 4.65150 4.67573 4.69030 6.09072 6.17585 22.30297 22.40769 22.43858 22.49400 22.49647 22.51906 22.55675 22.59474 22.60199 22.63975 22.66774 31.44485 31.46131 31.47917 31.53648 41.35297 41.38435 41.41884 41.44738 41.47007 41.49119 41.50563 41.53220 41.53997 41.54536 41.57195 166.42113 166.52161 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 P P O O O O O O O O O O O N N N N 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 1.482025 1.444628 -0.306810 -0.432546 -0.465584 -0.498652 -0.325179 -0.792992 -0.779194 -0.550209 -0.526497 -0.678472 -0.557991 -0.212287 -0.043866 -0.618729 -0.645894 -0.177787 -0.152452 0.016478 -0.111203 -0.341131 -0.067540 0.109487 -0.344270 0.191935 -0.249221 -0.393661 0.225486 0.261644 0.253795 0.327787 0.257234 0.261011 0.365819 0.391034 0.303348 0.239168 0.424052 0.324422 0.344394 0.277984 0.246353 0.204520 0.236244 0.460155 0.338128 0.285037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P P O O O O O O O O O O O N N N N C C C C C C C C C C C 1.482025 1.444628 -0.306810 -0.066728 -0.074550 -0.498652 -0.325179 -0.792992 -0.355142 -0.550209 -0.526497 -0.218317 -0.557991 -0.212287 -0.043866 0.050086 -0.022729 0.047699 0.109191 0.270274 0.216584 0.177115 0.235808 0.109487 -0.105103 0.191935 0.275116 0.047102 0.00000 -1.40382861e+00 -6.19925632e-01 1.54620253e+00 2.75100837e+02 8.42381123e+00 2.55692732e+02 1.49784936e+01 5.39297884e+00 1.91324196e+02 -6.6219 -4.2719 0.0012 0.0016 0.0017 7.3078 18.6389 24.2870 33.1237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5373 24.2523 33.1084 44.0563 51.5661 55.9906 66.4040 75.0175 87.0181 92.9774 107.5263 111.4382 122.6323 149.8136 158.9883 169.6139 182.7124 191.1794 196.8669 200.3280 213.6128 222.0302 234.6745 249.5562 257.0810 268.1780 281.2590 285.7897 303.5810 328.0460 332.5870 350.6246 357.6302 365.8003 373.9037 375.2709 381.3637 409.1330 418.3141 430.1240 435.9968 444.6321 453.4280 476.0694 499.3359 535.4345 536.9765 557.1661 574.5403 576.1901 590.3451 605.8882 625.6128 653.0915 688.6523 695.3422 695.8542 732.9419 745.0069 748.3811 778.7066 785.9455 795.8909 800.6736 803.2765 813.3005 829.1305 898.6410 932.0523 936.1214 965.4750 979.4513 980.2737 998.8339 1001.5253 1012.5214 1023.9378 1031.4550 1039.7081 1049.9957 1056.7562 1070.2373 1078.3906 1085.8303 1106.8181 1110.1507 1135.5613 1158.6194 1167.3916 1189.1515 1221.2358 1226.1637 1236.7862 1262.1185 1267.0460 1277.9773 1282.5085 1304.0395 1312.9391 1315.4763 1322.3626 1325.4848 1328.2558 1344.5737 1373.8437 1377.7420 1384.1317 1399.1953 1414.3902 1448.8739 1466.9487 1473.1352 1480.3774 1504.1654 1574.9743 1626.0386 1638.1912 1657.5983 2973.3224 2977.3185 2982.4810 2988.5992 3005.2371 3013.0039 3017.9958 3034.2857 3041.0513 3088.8586 3099.5705 3175.5265 3195.4242 3214.2624 3439.0913 3540.4179 3573.2151 3615.4662 3630.3669 3696.9479 9.1492 8.1693 6.2031 6.2290 9.1191 6.6476 6.7199 7.3335 5.7230 6.6682 6.8014 4.5318 2.2178 2.6864 5.7163 5.0268 5.9176 6.2842 6.2029 8.3843 7.8626 6.6431 5.3847 4.3790 7.3480 5.0735 4.8400 5.9899 4.6231 4.1833 3.1911 3.1225 3.3693 2.4358 2.7686 1.4096 2.5551 4.2071 5.5856 3.2143 4.6761 5.0665 1.1629 4.8607 7.1204 5.5256 4.9030 4.6915 4.1226 1.4541 4.1236 1.2982 11.6941 6.1671 3.3100 3.1811 9.7330 1.4147 7.0435 6.1794 1.3514 1.7522 4.0438 3.6206 5.9208 1.3547 3.4529 8.2319 3.1529 8.2015 5.1108 1.3135 1.2809 3.5641 1.4170 4.3167 2.3035 2.9113 4.5579 3.7750 3.0190 2.6088 11.7141 3.0782 5.2665 3.8487 2.2441 1.2327 1.7938 1.3568 5.7003 1.0759 1.1450 1.2537 1.3818 1.4998 1.1746 1.2486 1.1555 1.1342 1.2684 1.2451 1.3037 1.5029 1.4039 1.4558 1.4213 1.6400 1.6140 1.0796 1.0722 4.8313 1.0881 4.4241 3.1631 1.7374 5.3187 1.0881 1.0826 1.0632 1.0863 1.0867 1.0634 1.0580 1.0803 1.0689 1.0990 1.1078 1.1114 1.0893 1.1002 1.0640 1.0535 1.0455 1.0663 1.0947 1.0665 1.1045 0.0019 0.0028 0.0040 0.0071 0.0143 0.0123 0.0175 0.0243 0.0255 0.0340 0.0463 0.0332 0.0197 0.0355 0.0851 0.0852 0.1164 0.1353 0.1416 0.1982 0.2114 0.1930 0.1747 0.1607 0.2861 0.2150 0.2256 0.2882 0.2510 0.2652 0.2080 0.2262 0.2539 0.1920 0.2280 0.1170 0.2189 0.4149 0.5759 0.3504 0.5237 0.5901 0.1409 0.6491 1.0460 0.9334 0.8330 0.8581 0.8018 0.2844 0.8467 0.2808 2.6967 1.5498 0.9249 0.9062 2.7767 0.4478 2.3033 2.0391 0.4828 0.6377 1.5092 1.3675 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