Gaussian 09 GINC-KIMIK2157 CBGUSER 000005529 EM64L-G09RevD.01 14-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 330.1909999999998 0 1 AuxInfo=1/0/N:25,22,21,24,15,20,17,23,14,18,13,11,19,16,12,9,10,8,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,8.3,10.3,13.3,14.3,17.2,18.2,19.2/rA:46OOOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s8s10;s9;s21;s22;s5s23;s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s21;s21;s22;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23358.inp" -scrdir="/scratch/" chk=000005529.chk nprocshared=12 mem=21GB #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 000005529 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 21 21 21 22 22 23 23 24 24 25 25 25 12 14 11 32 13 33 15 35 24 46 12 16 17 17 18 16 20 19 21 37 19 20 12 13 26 27 14 28 15 29 30 31 18 34 19 36 22 38 39 23 40 24 25 41 42 43 44 45 1.4391 1.437 1.4257 0.9721 1.422 0.9723 1.4184 0.9726 1.4216 0.9727 1.4642 1.3658 1.3698 1.3167 1.3723 1.3415 1.3507 1.4056 1.4329 1.0147 1.3548 1.3551 1.5315 1.5173 1.0948 1.0967 1.5239 1.0945 1.5178 1.0975 1.0943 1.0939 1.3858 1.0816 1.3912 1.0847 1.4975 1.0956 1.0966 1.3471 1.0895 1.508 1.5042 1.095 1.0948 1.0953 1.0945 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 24 12 12 16 17 16 19 19 21 19 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 30 6 6 8 6 6 7 7 7 16 9 9 10 8 8 10 9 9 9 22 22 38 21 21 23 22 22 24 5 5 5 23 23 41 23 23 23 43 43 44 1 2 3 4 5 6 6 6 7 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 32 33 35 46 16 17 17 18 20 21 37 37 20 12 13 26 13 26 26 6 11 27 11 27 27 11 14 28 14 28 28 13 15 29 15 29 29 14 30 31 30 31 31 8 18 18 7 34 34 16 19 19 10 18 18 10 36 36 22 38 39 38 39 39 23 40 40 24 25 25 23 41 42 41 42 42 43 44 45 44 45 45 108.1584 108.4249 107.4492 107.5384 107.6256 126.8654 126.0423 107.0923 104.849 110.4652 123.0507 116.8635 120.0857 117.5006 109.4008 110.0067 107.214 104.1334 112.8472 113.213 109.5004 107.8056 107.4159 113.5221 106.3361 112.09 109.5251 110.5981 108.5293 102.5965 114.1053 111.393 105.624 109.2938 105.937 115.4645 110.3682 109.658 108.8726 107.1576 108.5268 112.1557 111.1528 108.8346 127.5919 105.1803 127.2278 112.1511 122.3404 125.5084 110.7272 132.3938 116.8789 120.1986 120.7065 119.0949 128.8326 115.6387 115.5287 109.0414 111.0193 110.54 110.8629 108.6368 106.7001 127.6464 114.3215 118.0312 120.2215 124.6008 115.1606 109.516 108.2339 108.3095 112.8806 110.1461 107.6278 110.0434 110.5246 113.0066 108.4449 106.8367 107.8123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 32 32 32 33 33 33 35 35 35 46 46 46 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 21 21 37 37 19 19 19 37 37 37 20 20 19 19 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 3 3 3 11 11 11 28 28 28 1 1 1 13 13 13 29 29 29 6 6 8 8 7 7 16 16 9 9 38 38 39 39 21 21 40 40 22 22 22 25 25 25 22 22 22 24 24 24 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 24 24 24 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 19 19 21 21 21 21 21 21 19 19 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 11 27 13 15 29 12 13 26 11 14 28 14 30 31 23 41 42 1 11 27 1 11 27 8 18 8 18 7 34 7 34 6 34 16 19 6 18 10 36 10 18 10 18 22 38 39 22 38 39 9 18 8 36 1 6 27 1 6 27 1 6 27 3 14 28 3 14 28 3 14 28 1 15 29 1 15 29 1 15 29 4 30 31 4 30 31 4 30 31 7 19 7 19 9 10 9 10 23 40 23 40 23 40 24 25 24 25 5 41 42 5 41 42 43 44 45 43 44 45 -135.2145 -11.2676 109.7103 28.939 153.753 -88.1715 -56.4091 57.4027 -179.097 -64.6369 -176.9997 60.5242 -58.4832 63.0272 -179.5983 -61.9751 61.4664 177.8807 33.8137 -86.7126 149.5783 -146.227 93.2467 -30.4624 0.0136 -179.9757 -179.952 0.0587 179.9784 -0.099 -0.0557 179.8669 0.0266 -179.893 0.0123 179.973 179.9996 -0.0134 0.0152 -179.9769 0.0513 179.9985 -179.8514 0.0958 179.0238 56.597 -61.6138 -1.0765 -123.5033 118.2859 179.9315 -0.0166 -0.0009 179.9912 106.7817 -131.7399 -11.2278 -10.7816 110.6968 -128.7911 -133.9533 -12.4749 108.0372 152.3402 -90.1613 30.4661 -90.5159 26.9825 147.6099 32.4168 149.9153 -89.4574 82.0159 -38.8601 -163.9075 -34.7173 -155.5933 79.3593 -157.1969 81.9271 -43.1203 60.6581 -57.7541 -179.8481 179.5241 61.1119 -60.9821 -55.0622 -173.4743 64.4316 -0.0452 179.9874 179.9655 -0.002 0.1112 -179.941 -179.93 0.0178 -89.3796 90.9734 33.1412 -146.5057 150.0825 -29.5645 -178.4223 -0.0017 1.2133 179.6338 119.5763 -1.0808 -121.4081 -58.9874 -179.6444 60.0283 128.9887 -111.2623 9.6565 -52.5192 67.2298 -171.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 14491 LenP2D= 44914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.42D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00181 0.00264 0.00601 0.00628 0.00823 0.00927 0.01075 0.01283 0.01337 0.01391 0.01411 0.01458 0.01629 0.01661 0.01703 0.02049 0.02191 0.02224 0.02277 0.02318 0.02338 0.02608 0.02794 0.02881 0.03551 0.03744 0.04050 0.04243 0.04781 0.05025 0.05343 0.05443 0.05921 0.05980 0.06135 0.06425 0.06508 0.06658 0.06714 0.06884 0.07173 0.07319 0.07364 0.08171 0.08225 0.09764 0.09999 0.11024 0.11318 0.11935 0.13124 0.13214 0.13967 0.14103 0.15840 0.15908 0.15983 0.15990 0.16005 0.16010 0.16018 0.16064 0.16116 0.16464 0.16972 0.18534 0.19156 0.21470 0.21721 0.21992 0.22076 0.22541 0.23170 0.23306 0.24147 0.24386 0.24951 0.25001 0.25247 0.25389 0.26115 0.27076 0.28284 0.29975 0.30693 0.31808 0.31978 0.32416 0.32991 0.33940 0.34043 0.34111 0.34153 0.34209 0.34229 0.34258 0.34275 0.34302 0.34312 0.34418 0.34488 0.34816 0.35091 0.35417 0.35735 0.35833 0.36265 0.38858 0.39863 0.40866 0.41610 0.42273 0.42885 0.44632 0.45167 0.45594 0.45812 0.47784 0.48626 0.51100 0.51815 0.52831 0.52933 0.52996 0.53312 0.54525 0.55770 0.57450 0.60419 0.62715 0.85035 RFO step: Lambda=-9.28143513D-08. 1 2 3 0.00179963 0.00000153 0.00000000 0.00000075 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.72578 2.86765 2.76488 1.87762 2.77448 1.87050 2.74124 1.91931 2.79971 1.87364 2.82352 2.66286 2.66056 2.53702 2.65315 2.59174 2.58507 2.58422 2.79064 1.93308 2.60019 2.57579 2.93637 2.95208 2.07888 2.08786 2.94034 2.09175 2.92604 2.08411 2.08922 2.08646 2.68959 2.05470 2.69982 2.06734 2.86310 2.08839 2.08888 2.58046 2.08060 2.87608 2.86618 2.09666 2.08725 2.09443 2.08921 2.08195 1.90534 1.89785 1.90541 1.83614 1.88761 2.25324 2.16215 1.85135 1.81226 1.96595 2.16725 2.03597 2.07953 2.06359 1.90347 1.94822 1.83211 1.80369 2.01698 1.96194 1.97247 1.80137 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-1.09508 3.01959 0.90997 1.96859 -2.27354 -0.15377 -1.18695 0.85411 2.97387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.007667 0.001799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.432255e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 21 21 21 22 22 23 23 24 24 25 25 25 12 14 11 32 13 33 15 35 24 46 12 16 17 17 18 16 20 19 21 37 19 20 12 13 26 27 14 28 15 29 30 31 18 34 19 36 22 38 39 23 40 24 25 41 42 43 44 45 1.4424 1.5175 1.4631 0.9936 1.4682 0.9898 1.4506 1.0157 1.4815 0.9915 1.4941 1.4091 1.4079 1.3425 1.404 1.3715 1.368 1.3675 1.4767 1.0229 1.376 1.363 1.5539 1.5622 1.1001 1.1049 1.556 1.1069 1.5484 1.1029 1.1056 1.1041 1.4233 1.0873 1.4287 1.094 1.5151 1.1051 1.1054 1.3655 1.101 1.522 1.5167 1.1095 1.1045 1.1083 1.1056 1.1017 -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 = -0.0001|-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 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 12 11 13 15 24 12 12 16 17 16 19 19 21 19 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 30 6 6 8 6 6 7 7 7 16 9 9 10 8 8 10 9 9 9 22 22 38 21 21 23 22 22 24 5 5 5 23 23 41 23 23 23 43 43 44 1 2 3 4 5 6 6 6 7 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 32 33 35 46 16 17 17 18 20 21 37 37 20 12 13 26 13 26 26 6 11 27 11 27 27 11 14 28 14 28 28 13 15 29 15 29 29 14 30 31 30 31 31 8 18 18 7 34 34 16 19 19 10 18 18 10 36 36 22 38 39 38 39 39 23 40 40 24 25 25 23 41 42 41 42 42 43 44 45 44 45 45 109.168 108.7387 109.1721 105.2029 108.1521 129.1009 123.8822 106.0743 103.8347 112.6406 124.1741 116.6524 119.1484 118.2348 109.0606 111.625 104.9724 103.3439 115.5642 112.4107 113.014 103.2109 106.64 113.7162 108.7091 111.2858 111.6111 109.0836 111.0751 104.4873 108.6137 111.8058 105.1359 109.6289 103.4601 116.2811 112.3136 109.1493 109.8854 112.2576 107.4609 110.2471 108.8945 107.9843 130.7874 104.7783 124.4248 113.6279 122.1085 124.2587 111.6798 130.5681 117.7521 120.3913 121.0601 118.5486 128.3901 115.7285 115.8804 111.444 109.452 105.7238 111.4579 110.7229 107.8189 127.4722 114.1284 118.3994 119.0885 126.0898 114.8172 112.2237 110.7891 103.1447 110.5717 111.0747 108.7739 110.3671 109.6047 113.6621 106.4615 108.073 108.3993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 32 32 32 33 33 33 35 35 35 46 46 46 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 21 21 37 37 19 19 19 37 37 37 20 20 19 19 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 3 3 3 11 11 11 28 28 28 1 1 1 13 13 13 29 29 29 6 6 8 8 7 7 16 16 9 9 38 38 39 39 21 21 40 40 22 22 22 25 25 25 22 22 22 24 24 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 24 24 24 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 19 19 21 21 21 21 21 21 19 19 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 6 11 27 13 15 29 12 13 26 11 14 28 14 30 31 23 41 42 1 11 27 1 11 27 8 18 8 18 7 34 7 34 6 34 16 19 6 18 10 36 10 18 10 18 22 38 39 22 38 39 9 18 8 36 1 6 27 1 6 27 1 6 27 3 14 28 3 14 28 3 14 28 1 15 29 1 15 29 1 15 29 4 30 31 4 30 31 4 30 31 7 19 7 19 9 10 9 10 23 40 23 40 23 40 24 25 24 25 5 41 42 5 41 42 43 44 45 43 44 -87.8949 35.3747 152.7196 -18.3656 107.3287 -136.346 -47.9985 65.5574 -172.4007 -77.2972 167.7557 44.075 -74.5839 48.4869 167.0719 -60.3668 63.7669 -179.9909 -24.3741 -141.6196 93.8113 168.3292 51.0838 -73.4854 11.4 -169.7086 -179.552 -0.6607 170.4902 -8.74 0.7199 -178.5102 -0.4336 178.7774 -0.0191 179.9342 179.4137 0.7133 -0.0439 -179.6626 -0.2014 179.8884 -178.3591 1.7307 -118.8689 117.3834 1.4975 59.2458 -64.5019 179.6122 -178.978 0.9344 -0.79 178.8282 80.801 -156.3959 -33.2239 -38.0596 84.7434 -152.0846 -161.2762 -38.4732 84.6988 151.8458 -90.4067 29.0563 -91.0844 26.6631 146.126 34.1936 151.9411 -88.5959 113.0671 -8.3789 -135.1148 -6.3993 -127.8452 105.4189 -123.6865 114.8676 -11.8683 46.0604 -78.1848 163.5155 165.0926 40.8474 -77.4523 -66.6113 169.1436 50.8438 0.4407 -179.5192 179.4231 -0.5368 -0.3793 179.7089 179.5716 -0.3402 -123.4355 56.4846 -0.8322 179.0879 119.1841 -60.8958 -179.2801 -0.0963 0.8028 179.9867 116.5688 -7.6856 -128.5512 -62.7045 173.041 52.1754 112.7826 -130.2749 -8.816 -68.0033 48.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.1909999999998 AuxInfo=1/0/N:25,22,21,24,15,20,17,23,14,18,13,11,19,16,12,9,10,8,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,8.3,10.3,13.3,14.3,17.2,18.2,19.2/rA:46OOOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s8s10;s9;s21;s22;s5s23;s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s21;s21;s22;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.275445 0.000000 2.998144 3.594886 0.000000 2.804692 5.379422 4.171463 0.000000 12.077854 13.089652 11.781914 13.935773 0.000000 2.370998 3.566443 3.552245 5.051900 10.049137 0.000000 4.525644 5.394280 5.354667 7.057459 8.111229 2.229363 0.000000 2.816836 5.082408 2.950488 4.327295 9.716352 2.429101 3.567762 0.000000 6.476601 7.979501 6.670796 8.367154 5.646077 4.613865 3.040523 4.237221 0.000000 5.151750 7.191251 5.026516 6.502314 7.516831 4.020270 3.698738 2.440529 2.393138 0.000000 2.400946 1.425696 2.401313 4.715014 11.996043 2.505812 4.475166 3.701875 6.784655 5.819038 0.000000 1.439137 2.414265 3.104496 4.216604 11.494744 1.464154 3.635495 3.064493 6.047623 5.165542 1.531499 0.000000 2.359372 2.411403 1.421985 3.783326 12.626490 3.397818 5.484891 3.599084 7.344870 5.907180 1.517264 2.404658 0.000000 1.436997 3.079108 2.422578 2.389213 13.046620 3.476840 5.688241 3.526242 7.525821 5.966760 2.373334 2.329176 1.523863 0.000000 2.410404 4.554990 2.823787 1.418389 13.381589 4.478921 6.559436 3.672787 7.891382 5.983139 3.748720 3.624089 2.571932 1.517817 0.000000 2.865411 4.652392 3.481199 5.067517 9.223779 1.365814 2.269288 1.341502 3.668665 2.677049 3.371899 2.531533 3.826209 3.882076 4.470255 0.000000 3.623564 4.187548 4.755664 6.338818 9.405290 1.369765 1.316709 3.509825 4.277942 4.436831 3.417133 2.525878 4.583701 4.761993 5.834814 2.200324 0.000000 4.157340 5.618256 4.689489 6.377776 7.950436 2.185633 1.372319 2.443209 2.430745 2.367309 4.439612 3.618139 5.099420 5.245381 5.844713 1.385754 2.131460 0.000000 5.163718 6.862240 5.351099 7.001204 6.975122 3.489584 2.528497 2.831609 1.405628 1.354817 5.593966 4.852359 6.028700 6.162466 6.489050 2.366244 3.507362 1.391240 0.000000 4.124493 6.375506 3.917223 5.240124 8.846598 3.538102 4.006125 1.350729 3.614436 1.355090 4.972846 4.382736 4.811386 4.780598 4.666368 2.211603 4.351354 2.657078 2.316739 0.000000 7.629170 9.282437 7.618208 9.246625 4.748275 5.937842 4.473194 5.156642 1.432935 2.868753 8.029570 7.334895 8.442877 8.610789 8.793713 4.861281 5.699108 3.760663 2.495211 4.223227 0.000000 8.850433 10.288808 8.919270 10.619152 3.430935 6.973037 5.179060 6.523589 2.386635 4.334227 9.120526 8.419615 9.683130 9.895386 10.181724 6.053162 6.484152 4.802782 3.735372 5.681396 1.497517 0.000000 9.684974 10.778729 9.486989 11.587628 2.393239 7.670554 5.788731 7.362009 3.273105 5.247013 9.657976 9.116066 10.285180 10.666064 11.032458 6.832161 7.085319 5.559359 4.600391 6.566085 2.553764 1.347141 0.000000 10.978977 11.981388 10.913271 12.948992 1.421619 8.893984 6.869491 8.769197 4.583758 6.685634 10.932011 10.351330 11.651061 12.018490 12.438842 8.153947 8.167249 6.827234 5.964245 8.012283 3.913900 2.476713 1.508041 0.000000 9.661433 10.452833 9.019681 11.596166 2.940545 7.640981 5.929668 7.276525 3.665099 5.295233 9.331622 9.024715 9.911672 10.488486 10.873657 6.808877 7.138334 5.648202 4.750196 6.509192 3.116441 2.525667 1.504249 2.542806 0.000000 3.249354 2.038395 2.531365 5.612487 11.291858 2.575182 4.128957 3.768937 6.338281 5.567141 1.094806 2.201391 2.193204 3.319210 4.546990 3.301114 3.234664 4.143986 5.248167 4.888915 7.569507 8.592672 9.003519 10.267074 8.560966 0.000000 2.053944 2.450429 4.134535 4.682335 11.969994 2.061510 3.895160 4.013784 6.586971 5.973326 2.193521 1.096709 3.229153 2.971603 4.329603 3.317171 2.640811 4.189311 5.506267 5.295570 7.933520 8.910836 9.612697 10.755743 9.615621 2.880576 0.000000 3.300102 2.549153 2.051644 4.248683 13.540810 4.425340 6.479134 4.641147 8.364610 6.911234 2.203764 3.343211 1.094526 2.176448 3.026292 4.901919 5.534795 6.146491 7.063676 5.797890 9.444779 10.679303 11.226048 12.594473 10.768116 2.780537 4.003601 0.000000 2.033595 2.955333 3.354312 2.604528 13.965791 4.126777 6.349356 4.548086 8.422479 6.980121 2.773361 2.770168 2.165828 1.097487 2.151512 4.758969 5.287510 6.077069 7.089541 5.825329 9.561596 10.804318 11.577766 12.892268 11.430302 3.837856 3.041581 2.424850 0.000000 2.680534 5.060794 2.581051 2.031006 12.561351 4.324953 6.212338 2.955929 7.165700 5.105604 4.001011 3.811915 2.873763 2.180347 1.094266 3.990937 5.687700 5.313032 5.765218 3.758513 7.959481 9.387876 10.245291 11.679733 10.073984 4.598767 4.677307 3.494946 3.076553 0.000000 3.368580 4.896653 3.091488 2.048062 14.192824 5.385673 7.489949 4.558359 8.793785 6.818251 4.248149 4.442502 2.857506 2.167664 1.093929 5.398487 6.737134 6.774634 7.388450 5.478752 9.657150 11.063546 11.865167 13.297007 11.611317 5.013829 5.133453 2.919656 2.530876 1.779608 0.000000 3.066264 0.972118 3.918994 4.871728 13.743936 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-14.2001 -75.6782 58.2191 33.8168 -2963.7422 -2611.1524 -416.6801 -227.3997 -36.9056 40.9290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1909999999998 AuxInfo=1/0/N:25,22,21,24,15,20,17,23,14,18,13,11,19,16,12,9,10,8,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,8.3,10.3,13.3,14.3,17.2,18.2,19.2/rA:46OOOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s8s10;s9;s21;s22;s5s23;s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s21;s21;s22;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973080 0.000000 3.402838 3.737343 0.000000 2.776395 5.509351 4.126575 0.000000 12.229732 13.956876 12.708885 12.063249 0.000000 2.449119 3.765810 3.281835 4.055811 10.323588 0.000000 4.739217 5.646955 4.580100 5.809501 8.592299 2.302117 0.000000 3.003030 5.642137 4.575238 2.764125 9.547552 2.528157 3.649294 0.000000 6.703638 8.406558 6.746264 6.675058 5.966026 4.675606 3.049132 4.234386 0.000000 5.405182 7.774051 6.196920 4.786552 7.281905 4.130689 3.764629 2.458675 2.380589 0.000000 2.349359 1.463113 2.507079 4.658900 12.822025 2.552356 4.410386 4.558362 7.116784 6.554129 0.000000 1.442419 2.457654 3.207233 3.924988 11.686559 1.494140 3.712616 3.256952 6.140340 5.338982 1.553858 0.000000 2.440662 2.503145 1.468194 3.865514 13.285689 3.182407 5.040158 4.553275 7.397038 6.593871 1.562173 2.444447 0.000000 1.517493 3.217411 2.463817 2.455553 12.993327 3.189927 5.310048 3.677646 7.230791 5.955247 2.465265 2.412620 1.555959 0.000000 2.505782 4.696864 2.729118 1.450601 12.374868 3.556007 5.319582 3.175361 6.648013 5.173977 3.704197 3.387220 2.636671 1.548393 0.000000 2.999517 5.040276 4.011142 3.645922 9.330971 1.409123 2.339499 1.371492 3.705773 2.749483 3.834809 2.621797 4.117853 3.711188 3.529667 0.000000 3.774974 4.315411 3.736168 5.354025 9.857481 1.407906 1.342535 3.602844 4.305107 4.518785 3.119962 2.561274 3.944728 4.367749 4.713307 2.250878 0.000000 4.355116 5.994359 4.697654 4.891710 8.187245 2.243765 1.403984 2.472593 2.434594 2.411087 4.726151 3.707688 5.105171 4.967815 4.688393 1.423270 2.162178 0.000000 5.419988 7.355534 5.799924 5.361837 7.044297 3.590654 2.573193 2.866981 1.367512 1.375959 6.083272 4.996532 6.307462 5.985865 5.411345 2.441421 3.570888 1.428684 0.000000 4.358142 6.993744 5.621414 3.552530 8.538058 3.656593 4.091552 1.367958 3.608952 1.363049 5.865107 4.583777 5.800832 4.927545 4.149011 2.279636 4.451979 2.704188 2.350684 0.000000 7.921852 9.813504 8.015603 7.537773 4.857896 6.056362 4.525671 5.201584 1.476744 2.893327 8.519982 7.492234 8.706636 8.420824 7.673129 4.955021 5.775072 3.819698 2.513875 4.255981 0.000000 8.860619 10.633343 9.212274 8.722478 3.508613 6.924698 5.260975 6.201609 2.472287 3.967626 9.428059 8.331482 9.803751 9.534266 8.919020 5.902554 6.530915 4.730952 3.555641 5.284517 1.515085 0.000000 10.161605 11.810733 10.321093 10.033953 2.493391 8.137839 6.301504 7.542570 3.610087 5.291511 10.596486 9.567715 10.989518 10.803116 10.178957 7.184217 7.611773 5.942125 4.825137 6.625840 2.584073 1.365519 0.000000 11.088907 12.651797 11.501571 11.145357 1.481544 9.072920 7.251302 8.544741 4.822874 6.394789 11.530074 10.444169 12.065657 11.869515 11.351593 8.178131 8.514350 6.972163 5.948888 7.663726 3.946743 2.490328 1.521958 0.000000 10.969377 12.561798 10.700404 10.675345 3.071970 8.897995 6.959582 8.361045 4.268184 6.069441 11.269297 10.374008 11.536056 11.440154 10.711841 7.971627 8.300122 6.680226 5.569583 7.432398 3.180773 2.570032 1.516719 2.560188 0.000000 3.340300 2.045138 2.638770 5.508942 12.653850 2.764943 4.086461 5.092874 6.986197 6.797151 1.100097 2.258311 2.227321 3.410085 4.457345 4.126799 2.797771 4.712782 6.116662 6.309049 8.433730 9.299765 10.383997 11.308903 10.988248 0.000000 2.052798 2.551195 4.265016 4.680055 11.732672 2.124190 4.071786 3.758294 6.501013 5.755803 2.209439 1.104851 3.390742 3.311578 4.358197 3.152077 2.949712 4.137966 5.400249 5.029344 7.844286 8.511589 9.741056 10.476412 10.667716 2.785522 0.000000 3.233792 2.545862 2.132981 4.571073 14.383240 4.244701 6.069223 5.600604 8.484545 7.681729 2.183914 3.345359 1.106904 2.219410 3.349716 5.218884 4.929335 6.203182 7.409943 6.852432 9.794283 10.900884 12.075292 13.154232 12.593923 2.744837 4.141807 0.000000 2.073212 3.427273 3.316293 2.755914 13.945181 4.185684 6.373267 4.482722 8.257743 6.836607 3.121661 3.189659 2.222696 1.102865 2.175814 4.689119 5.389367 6.002672 6.980142 5.705759 9.410583 10.513341 11.803668 12.848236 12.469701 4.141379 3.885258 2.395251 0.000000 2.910157 4.939005 2.347412 2.131060 11.568008 3.088188 4.491413 2.850925 5.746853 4.512076 3.702634 3.362295 2.774349 2.191948 1.105566 2.950032 4.049674 3.888039 4.592339 3.708006 6.795397 8.084169 9.300435 10.521195 9.759046 4.225568 4.403860 3.659000 3.088808 0.000000 3.439932 5.265275 2.974346 2.069888 13.206672 4.565986 6.227802 4.201651 7.478043 6.027629 4.369055 4.336605 3.022866 2.173428 1.104105 4.573436 5.629696 5.642873 6.299691 5.042343 8.440303 9.756633 10.984093 12.216270 11.415419 5.080757 5.324186 3.439707 2.438180 1.787483 0.000000 2.597131 0.993595 4.126073 5.108387 14.169853 4.003123 6.095673 5.495037 8.672709 7.779427 2.015432 2.536901 2.724649 2.957718 4.492146 5.121614 4.808618 6.238745 7.527275 6.862184 10.027590 10.853644 12.084500 12.913343 12.894551 2.875356 2.534893 2.744495 2.917018 4.931930 5.060786 0.000000 4.224211 3.916335 0.989826 5.105890 13.184532 3.918225 4.940810 5.473564 7.252152 6.961353 2.827828 3.837353 2.022342 3.319996 3.691370 4.773848 4.082785 5.290781 6.429557 6.493700 8.547740 9.719926 10.759324 11.937811 11.064694 2.633623 4.813385 2.314120 4.060619 3.296296 3.808979 4.475148 0.000000 4.215161 3.962313 3.861559 6.109029 10.579998 2.189009 2.151300 4.607658 5.200412 5.598833 2.938015 2.841510 3.992457 4.733098 5.319578 3.289414 1.087302 3.218902 4.599393 5.525446 6.676919 7.352263 8.348510 9.187353 8.997548 2.290657 3.098552 4.822995 5.688680 4.725485 6.158985 4.633286 3.973237 0.000000 2.501910 5.417831 4.296937 1.015656 11.211016 3.432008 5.114892 1.815905 5.905277 3.974583 4.510510 3.485968 4.036285 2.712165 1.976998 2.836426 4.744973 4.109789 4.557996 2.691576 6.788158 7.891219 9.224366 10.276037 9.955495 5.312449 4.136474 4.895260 3.214958 2.288976 2.877050 5.054445 5.284199 5.585249 0.000000 4.831931 7.654256 6.301428 3.508150 8.895769 4.582568 5.184665 2.089840 4.464995 2.087218 6.605183 5.317836 6.406395 5.333368 4.420849 3.269443 5.493095 3.797958 3.321418 1.093989 4.849573 5.842907 7.161806 8.169588 7.961218 7.158837 5.741540 7.398887 5.959735 4.172333 5.204120 7.405441 7.221785 6.553096 2.756162 0.000000 6.932339 8.290484 6.722893 7.218807 6.121989 4.691562 2.682655 4.787791 1.022942 3.282804 7.014369 6.173806 7.416355 7.455747 7.019896 3.991045 4.020995 2.582317 2.042429 4.392217 2.167661 2.809566 3.711463 4.840683 4.280103 6.731290 6.501547 8.477225 8.518855 6.075634 7.850414 8.663398 7.107774 4.767385 6.466782 5.332982 0.000000 8.522243 10.338729 8.205082 7.991074 5.060644 6.627120 4.999788 5.866604 2.118735 3.616342 8.982625 8.089330 9.053302 8.857140 8.016338 5.584014 6.267458 4.419084 3.205891 4.942411 1.105127 2.177570 2.750706 4.259094 2.768966 8.831288 8.543354 10.111141 9.868231 7.068549 8.681522 10.606154 8.667751 7.118971 7.337881 5.508385 2.563636 0.000000 7.699578 9.864054 8.045201 7.013471 5.242827 6.110579 4.954252 4.804139 2.070605 2.352381 8.587441 7.467170 8.665075 8.190095 7.329473 4.854924 6.083328 3.971150 2.545503 3.663682 1.105387 2.168544 3.290458 4.544274 3.923555 8.640020 7.839512 9.753654 9.115768 6.538578 8.076260 9.974274 8.677287 7.072397 6.274736 4.057397 3.000840 1.786287 0.000000 8.546192 10.336498 9.282679 8.577840 3.696061 6.698429 5.205678 5.945127 2.765678 3.886389 9.224894 8.023307 9.715374 9.373431 8.869883 5.688552 6.383567 4.632075 3.557804 5.080192 2.207146 1.101006 2.122963 2.653871 3.543612 9.156537 8.075287 10.818201 10.310702 8.122802 9.780923 10.502078 9.836884 7.208299 7.677656 5.620069 3.130190 3.122245 2.572952 0.000000 10.615238 12.168867 11.319065 10.823364 2.143086 8.669945 6.978848 8.151520 4.773649 6.154617 11.127234 9.970028 11.755638 11.511039 11.089990 7.801607 8.167110 6.679238 5.738442 7.331773 4.095516 2.584618 2.175786 1.109503 3.508212 10.951980 9.901725 12.845631 12.455742 10.325784 12.012821 12.388946 11.791947 8.837770 9.905913 7.837153 4.819955 4.662384 4.602037 2.268257 0.000000 11.657170 13.008857 11.895839 11.872624 2.039416 9.522361 7.553873 9.248234 5.366533 7.180708 11.899883 10.902431 12.497951 12.425696 11.974144 8.746546 8.819024 7.468903 6.570058 8.459136 4.643784 3.269697 2.178368 1.104525 2.783698 11.583594 10.918930 13.567152 13.433072 11.103743 12.837195 13.340753 12.253768 9.388500 11.009452 9.046375 5.183319 4.829953 5.390322 3.497570 1.799936 0.000000 11.322939 12.680511 10.863232 11.226251 3.569470 9.125261 7.034305 8.882965 4.668352 6.721926 11.401568 10.606673 11.736446 11.781746 11.140703 8.337869 8.371313 6.974896 6.027459 8.075774 3.854741 3.242228 2.167699 2.893206 1.108323 11.017499 10.886075 12.769741 12.840722 10.149305 11.845222 13.089581 11.137288 8.956761 10.511241 8.704016 4.433787 3.406734 4.750732 4.145816 3.845882 2.682428 0.000000 11.916050 13.601902 11.714475 11.494748 2.673603 9.908982 8.025179 9.219265 5.246255 6.852322 12.310443 11.375886 12.548570 12.391431 11.606726 8.925431 9.362151 7.676178 6.496842 8.205181 4.023593 3.321926 2.155912 2.736049 1.105563 12.059034 11.659397 13.611484 13.402505 10.674536 12.291509 13.905385 12.100835 10.080745 10.779856 8.632829 5.343253 3.616490 4.583229 4.195003 3.789502 2.966625 1.773440 0.000000 10.537711 12.200461 10.071235 10.058530 4.016983 8.529713 6.669825 7.913042 3.925816 5.621866 10.853667 10.013045 10.985427 10.882491 10.058028 7.569656 7.994233 6.316562 5.175585 6.968206 2.811831 2.769614 2.203523 3.524690 1.101720 10.595294 10.412310 12.027045 11.909722 9.083850 10.691281 12.528602 10.438304 8.730370 9.408343 7.476696 4.031520 2.072446 3.492611 3.857663 4.362807 3.844119 1.788795 1.790241 0.000000 11.944661 13.845102 12.570712 11.617700 0.991489 10.175752 8.603081 9.171402 5.857957 6.873361 12.709709 11.510485 13.110987 12.708305 12.029468 9.093183 9.841705 8.042836 6.819018 8.083918 4.655097 3.402865 2.675498 2.023187 3.376118 12.624568 11.570279 14.215384 13.623593 11.269667 12.850455 13.994003 13.109135 10.637184 10.772759 8.336117 6.176370 4.934338 4.834211 3.513832 2.422905 2.870439 4.106967 2.968267 4.138998 0.000000 0.5670074 0.0783608 0.0743253 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 14379 LenP2D= 44575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.46D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1232.02741237559 -1232.05959162623 -0.032179250643 -1232.38669600593 -0.327104379699 -1232.40703267233 -0.020336666398 -1232.42952814152 -0.022495469199 -1232.43310620630 -0.003578064773 -1232.43343687183 -0.000330665528 -1232.43347710365 -0.000040231826 -1232.43348036002 -0.000003256369 -1232.43353039925 -0.000050039233 -1232.43353082705 -0.000000427797 -1232.43353077254 0.000000054506 -1232.43353102625 -0.000000253702 -1232.43353103709 -0.000000010848 -1232.43353103860 -0.000000001505 -1232.43353103863 -0.000000000035 -1232.43353103864 -0.000000000009 -1232.43353104 17 1.228896646962e+03 -7.365222986856e+03 2.662255200494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927856453. IVT= 279690 IEndB= 279690 NGot= 2818572288 MDV= 1903292568 LenX= 1903292568 LenY= 1903206863 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61820399e-01 1.11977602e+00 2.34746672e-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 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014101190 -0.002133231 -0.021098641 0.002705572 0.030427070 0.008023398 -0.009550885 -0.027382447 0.003577799 0.027454807 -0.015431932 -0.019381947 -0.028494825 0.007245257 0.021681085 0.035627269 0.002848713 -0.002076968 -0.034014554 0.020923675 -0.008935421 0.003795737 -0.018277587 0.003931578 0.048693212 0.002139383 0.003353963 -0.011745711 -0.009125192 0.002485322 0.003090895 0.004956312 0.001846386 -0.020191555 -0.004875779 -0.012304407 0.008583513 -0.003715892 0.004312107 0.007995454 -0.008828483 0.021086853 -0.010556353 -0.000416168 0.009616289 0.016108420 -0.012937207 0.006674260 0.007705332 0.025433606 -0.009791640 -0.009192116 0.004057044 -0.001884631 -0.053274749 0.000952476 -0.005481650 0.005601290 -0.013270348 0.005373911 -0.013403051 -0.008707093 0.004392202 -0.002735559 -0.006919954 -0.011983196 0.001941675 0.005520326 0.003820384 0.016040559 0.004878686 -0.011867978 0.005025531 -0.001311772 0.000061742 -0.001535003 0.003363015 0.001097690 0.001810272 0.011556654 -0.000982222 0.009468989 0.010017245 0.000388413 0.013895985 0.001266422 0.001731977 -0.008931097 0.006248763 0.010843956 0.005659858 -0.000106234 0.001770489 0.015739107 -0.001529981 -0.009258831 -0.007099222 0.004739629 0.014880663 0.001038552 0.004309415 -0.001702665 -0.010824693 0.001487824 -0.012229610 0.000997646 -0.006832053 0.002403327 -0.000658455 0.005598499 -0.001549624 0.002481570 -0.003063317 0.006653048 0.002660287 -0.007057347 -0.002335339 -0.003315807 0.000605154 -0.007445504 0.006128278 -0.000066449 -0.012427277 -0.004490612 0.005773524 0.004199155 -0.003432874 0.006495025 0.003059048 -0.005853750 -0.000154360 0.004879676 0.005910468 -0.002951955 0.000152758 -0.002758220 -0.015748934 0.000440072 0.053274749 0.012277863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.48282124190 -1232.48284042887 -0.000019186970 -1232.48283963156 0.000000797311 -1232.48284070789 -0.000001076327 -1232.48284071705 -0.000000009158 -1232.48284072860 -0.000000011550 -1232.48284072929 -0.000000000695 -1232.48284072940 -0.000000000106 -1232.48284072939 0.000000000014 -1232.48284073 9 1.226961497385e+03 -7.320607123940e+03 2.641104663974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927856453. IVT= 279690 IEndB= 279690 NGot= 2818572288 MDV= 1903292568 LenX= 1903292568 LenY= 1903206863 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794124 -18.792128 -18.789049 -18.761784 -18.716322 -14.080626 -14.039198 -14.017068 -14.015190 -14.004450 -10.021246 -10.000262 -9.990623 -9.989203 -9.983668 -9.982054 -9.970728 -9.964595 -9.948980 -9.946643 -9.943735 -9.928514 -9.923698 -9.912867 -9.897217 -0.994931 -0.964929 -0.955284 -0.951359 -0.925515 -0.914762 -0.889915 -0.877688 -0.836002 -0.807646 -0.746821 -0.725116 -0.718708 -0.705728 -0.671897 -0.631505 -0.626759 -0.615656 -0.603297 -0.591788 -0.580916 -0.554548 -0.542276 -0.525376 -0.509474 -0.494672 -0.490195 -0.486856 -0.473155 -0.468947 -0.452354 -0.443244 -0.433374 -0.430340 -0.427395 -0.419276 -0.412340 -0.403377 -0.402349 -0.393136 -0.389253 -0.383616 -0.379108 -0.370964 -0.361531 -0.355344 -0.354244 -0.340396 -0.338005 -0.334335 -0.326711 -0.314278 -0.307404 -0.297839 -0.287703 -0.281416 -0.270979 -0.260519 -0.252973 -0.252262 -0.243437 -0.241034 -0.235975 -0.230648 -0.221600 -0.208823 -0.200394 -0.186600 -0.072839 -0.048722 -0.037552 -0.022936 -0.004611 0.022636 0.035051 0.047274 0.054720 0.066932 0.067883 0.080997 0.084301 0.088872 0.094734 0.096529 0.100106 0.110767 0.113977 0.116183 0.121015 0.123242 0.124763 0.130739 0.133210 0.138163 0.142218 0.145256 0.155922 0.162809 0.167657 0.170218 0.172100 0.177025 0.180293 0.185134 0.189364 0.200782 0.203457 0.211575 0.215660 0.225485 0.229280 0.234655 0.242069 0.244737 0.247754 0.255179 0.258981 0.264932 0.267919 0.279570 0.280891 0.296017 0.297607 0.302439 0.306258 0.309068 0.310576 0.321271 0.322933 0.332415 0.338837 0.341916 0.346470 0.347770 0.350604 0.354511 0.360157 0.362353 0.372056 0.380846 0.382262 0.387045 0.390477 0.396482 0.412315 0.416464 0.420747 0.424242 0.431573 0.434874 0.445731 0.455707 0.466061 0.477235 0.478237 0.483729 0.496964 0.508687 0.516741 0.523610 0.537297 0.545663 0.562923 0.569775 0.586204 0.600568 0.606289 0.610905 0.626165 0.635073 0.646471 0.653315 0.665834 0.671235 0.677791 0.684289 0.695405 0.713095 0.724243 0.740743 0.757208 0.762528 0.776629 0.791069 0.799393 0.812772 0.828945 0.832111 0.842906 0.849800 0.858849 0.872583 0.882795 0.887450 0.897070 0.907328 0.915447 0.929819 0.943354 0.951997 0.962707 0.968261 0.983854 1.004123 1.010678 1.017241 1.025478 1.031570 1.046390 1.057844 1.068377 1.075390 1.078053 1.094906 1.103680 1.114406 1.118050 1.133095 1.145742 1.166803 1.171003 1.181213 1.204557 1.220719 1.232074 1.250007 1.253630 1.281194 1.305392 1.319351 1.359169 1.400026 1.420866 1.455645 1.502225 1.537020 1.585953 1.614955 1.655225 1.691381 1.759453 1.826805 22.338585 22.375948 22.408950 22.450473 22.493650 22.508375 22.544668 22.562064 22.588875 22.601519 22.606294 22.632895 22.633208 22.717524 22.729533 31.474287 31.485731 31.518951 31.548458 31.569305 41.469481 41.482495 41.487481 41.549107 41.564510 29.116781 29.117865 29.118125 29.119281 29.118202 22.044440 22.045381 22.046962 22.045889 22.045890 15.959132 15.955380 15.953975 15.958044 15.958964 15.954902 15.956180 15.958129 15.959161 15.950490 15.957644 15.958822 15.956902 15.955790 15.955983 2.159211 2.040479 2.579417 2.439919 2.536548 1.858051 2.477225 1.951111 2.095298 2.117421 1.575845 1.871311 1.777828 1.753829 1.659257 1.478053 1.664870 1.727720 1.684827 1.680129 1.684182 1.633361 1.658655 1.482575 1.236873 1.628477 1.608449 1.448233 1.709432 1.405955 1.550617 1.454567 1.318727 1.454736 1.345686 1.446982 1.643243 1.453787 1.382341 1.344970 1.477007 1.423458 1.313281 1.640673 1.174968 1.344726 1.304369 1.494251 1.191916 1.997911 1.491592 1.408495 2.120713 2.254371 1.947041 1.971833 2.257745 1.790005 1.645069 2.069745 2.091219 1.839720 2.221646 1.736587 2.084350 2.007056 1.733577 2.258909 1.759689 1.864366 1.633123 1.920941 1.868781 1.635800 2.078001 1.360169 1.416314 1.899258 1.504456 1.633963 1.518675 2.000143 1.744970 1.726804 1.621494 1.446867 1.427475 2.056754 1.623146 1.313735 1.554472 1.627203 1.476561 1.802680 1.482701 1.609971 1.638840 1.521526 1.732610 1.490245 1.204021 1.796827 1.530481 1.510488 1.483085 1.761666 1.380931 1.921204 1.863314 1.543139 1.874084 1.691370 1.810524 1.569379 1.501962 1.819451 1.895646 1.617340 1.479699 1.543143 1.580947 1.746553 1.782752 1.866409 1.785027 1.737185 1.703458 1.715661 2.191787 2.144098 2.079029 1.983887 1.797956 1.987156 1.716956 1.765336 2.138743 1.753500 1.803040 2.001211 2.161282 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85923 0.95310 0.91595 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4.84463065e-01 1.59307193e+00 8.45461671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2314 4.0492 2.1489 4.7466 -152.0192 -156.5931 -141.3780 17.2426 4.8598 2.0377 -2.0225 -6.5964 8.6188 17.2426 4.8598 2.0377 355.5103 14.1770 4.1956 -70.4331 18.0315 80.1353 5.6785 12.7799 8.9829 -0.8410 -18136.9493 -1890.6921 -783.3037 -342.5965 -97.6733 -426.0161 19.9492 132.0804 -12.7052 -3017.4643 -2515.7001 -392.0196 105.2281 137.4310 -59.0725 0 -1232.4828407 4.387E-9 2.498E-5 -1.5036442,-4.9042309,6.4078751,12.8194178,3.613127,1.5149481 C01 [X(C15H21N5O5)] 0.4844631 1.5930719 0.8454617 @ 0.000005212 -0.000018917 -0.000024198 0.000023906 0.000045702 -0.000041982 -0.000005388 0.000005373 -0.000002217 0.000033600 0.000058929 0.000057637 -0.000000330 -0.000012480 0.000000905 0.000027580 -0.000078825 0.000003652 0.000020424 -0.000026095 -0.000002682 0.000009778 -0.000024782 0.000004233 0.000026032 0.000009751 0.000000537 -0.000013377 -0.000011287 -0.000011855 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-0.000022661 0.000010409 -0.000023943 0.000009029 -0.000007829 -0.000000348 0.000002772 -0.000002814 0.000018030 0.000001210 0.000001313 0.000004585 0.000004688 0.000003210 0.000001491 0.000003053 0.000009666 -0.000007280 0.000001007 0.000000008 -0.000004655 -0.000006945 -0.000001141 -0.000007674 0.000004494 -0.000001991 0.000005405 -0.000002432 330.1909999999998 AuxInfo=1/0/N:25,22,21,24,15,20,17,23,14,18,13,11,19,16,12,9,10,8,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,8.3,10.3,13.3,14.3,17.2,18.2,19.2/rA:46OOOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s8s10;s9;s21;s22;s5s23;s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s21;s21;s22;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000005529 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H21N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1909999999998 0 1 AuxInfo=1/0/N:25,22,21,24,15,20,17,23,14,18,13,11,19,16,12,9,10,8,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,8.3,10.3,13.3,14.3,17.2,18.2,19.2/rA:46OOOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s8s10;s9;s21;s22;s5s23;s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s21;s21;s22;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27354.inp" -scrdir="/scratch/" chk=000005529-Freq.chk nprocshared=12 mem=21GB #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 000005529 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000059 0.083015 0.025439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431116e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.0580704177 292 684 292 93 93 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 46 46 46 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 0 330.1909999999998 AuxInfo=1/0/N:25,22,21,24,15,20,17,23,14,18,13,11,19,16,12,9,10,8,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,8.3,10.3,13.3,14.3,17.2,18.2,19.2/rA:46OOOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s8s10;s9;s21;s22;s5s23;s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s21;s21;s22;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973080 0.000000 3.402838 3.737343 0.000000 2.776395 5.509351 4.126576 0.000000 12.229731 13.956876 12.708885 12.063250 0.000000 2.449119 3.765809 3.281835 4.055812 10.323588 0.000000 4.739217 5.646956 4.580100 5.809502 8.592298 2.302117 0.000000 3.003029 5.642137 4.575238 2.764125 9.547552 2.528158 3.649294 0.000000 6.703637 8.406558 6.746265 6.675058 5.966026 4.675606 3.049132 4.234387 0.000000 5.405182 7.774051 6.196920 4.786553 7.281904 4.130689 3.764629 2.458675 2.380589 0.000000 2.349359 1.463113 2.507079 4.658901 12.822025 2.552356 4.410387 4.558362 7.116784 6.554129 0.000000 1.442419 2.457653 3.207232 3.924989 11.686559 1.494139 3.712617 3.256952 6.140341 5.338982 1.553858 0.000000 2.440662 2.503145 1.468194 3.865515 13.285690 3.182407 5.040159 4.553276 7.397038 6.593871 1.562173 2.444447 0.000000 1.517492 3.217411 2.463817 2.455553 12.993327 3.189926 5.310048 3.677645 7.230791 5.955247 2.465265 2.412620 1.555959 0.000000 2.505782 4.696865 2.729118 1.450602 12.374867 3.556007 5.319582 3.175361 6.648014 5.173977 3.704197 3.387220 2.636671 1.548393 0.000000 2.999517 5.040276 4.011142 3.645922 9.330971 1.409123 2.339499 1.371493 3.705773 2.749483 3.834809 2.621796 4.117853 3.711187 3.529666 0.000000 3.774974 4.315411 3.736168 5.354026 9.857480 1.407907 1.342535 3.602844 4.305107 4.518785 3.119963 2.561274 3.944729 4.367749 4.713307 2.250878 0.000000 4.355116 5.994359 4.697654 4.891710 8.187245 2.243765 1.403985 2.472593 2.434594 2.411086 4.726152 3.707688 5.105171 4.967814 4.688393 1.423270 2.162178 0.000000 5.419988 7.355534 5.799924 5.361837 7.044297 3.590655 2.573193 2.866981 1.367512 1.375959 6.083273 4.996532 6.307462 5.985865 5.411345 2.441421 3.570888 1.428684 0.000000 4.358142 6.993744 5.621414 3.552530 8.538058 3.656594 4.091552 1.367958 3.608953 1.363050 5.865107 4.583777 5.800833 4.927544 4.149011 2.279637 4.451979 2.704188 2.350684 0.000000 7.921851 9.813505 8.015603 7.537773 4.857895 6.056362 4.525671 5.201585 1.476744 2.893327 8.519982 7.492235 8.706637 8.420824 7.673129 4.955021 5.775072 3.819698 2.513875 4.255981 0.000000 8.860618 10.633343 9.212274 8.722478 3.508613 6.924699 5.260975 6.201609 2.472287 3.967626 9.428059 8.331482 9.803752 9.534266 8.919020 5.902554 6.530915 4.730952 3.555640 5.284518 1.515085 0.000000 10.161605 11.810733 10.321093 10.033952 2.493392 8.137840 6.301504 7.542570 3.610087 5.291511 10.596486 9.567715 10.989518 10.803115 10.178957 7.184217 7.611773 5.942125 4.825137 6.625840 2.584073 1.365518 0.000000 11.088907 12.651797 11.501571 11.145356 1.481544 9.072920 7.251301 8.544741 4.822873 6.394788 11.530074 10.444169 12.065657 11.869514 11.351593 8.178131 8.514350 6.972162 5.948888 7.663726 3.946743 2.490328 1.521958 0.000000 10.969377 12.561798 10.700405 10.675346 3.071970 8.897996 6.959583 8.361045 4.268184 6.069441 11.269298 10.374008 11.536057 11.440154 10.711842 7.971627 8.300122 6.680227 5.569583 7.432398 3.180773 2.570032 1.516719 2.560188 0.000000 3.340300 2.045139 2.638770 5.508943 12.653850 2.764943 4.086461 5.092874 6.986197 6.797151 1.100098 2.258311 2.227321 3.410086 4.457345 4.126798 2.797771 4.712782 6.116662 6.309049 8.433730 9.299765 10.383996 11.308903 10.988248 0.000000 2.052798 2.551195 4.265016 4.680055 11.732672 2.124190 4.071786 3.758294 6.501013 5.755802 2.209439 1.104851 3.390742 3.311578 4.358196 3.152077 2.949712 4.137966 5.400249 5.029344 7.844286 8.511589 9.741056 10.476411 10.667716 2.785522 0.000000 3.233792 2.545862 2.132981 4.571074 14.383240 4.244701 6.069223 5.600604 8.484545 7.681729 2.183914 3.345358 1.106904 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14.169853 4.003123 6.095674 5.495037 8.672709 7.779427 2.015432 2.536901 2.724649 2.957719 4.492146 5.121614 4.808618 6.238745 7.527275 6.862185 10.027591 10.853644 12.084500 12.913343 12.894552 2.875357 2.534893 2.744495 2.917019 4.931931 5.060786 0.000000 4.224211 3.916336 0.989826 5.105891 13.184532 3.918225 4.940810 5.473564 7.252153 6.961353 2.827829 3.837353 2.022343 3.319997 3.691370 4.773848 4.082785 5.290782 6.429557 6.493701 8.547740 9.719925 10.759323 11.937811 11.064694 2.633623 4.813385 2.314121 4.060620 3.296296 3.808980 4.475149 0.000000 4.215162 3.962314 3.861559 6.109030 10.579998 2.189010 2.151300 4.607659 5.200413 5.598833 2.938016 2.841510 3.992457 4.733099 5.319578 3.289414 1.087302 3.218902 4.599393 5.525446 6.676919 7.352263 8.348510 9.187353 8.997549 2.290657 3.098553 4.822995 5.688681 4.725485 6.158985 4.633287 3.973237 0.000000 2.501910 5.417832 4.296937 1.015657 11.211015 3.432008 5.114892 1.815905 5.905277 3.974583 4.510511 3.485968 4.036286 2.712165 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11.127234 9.970028 11.755639 11.511039 11.089990 7.801608 8.167110 6.679238 5.738442 7.331774 4.095516 2.584619 2.175786 1.109502 3.508212 10.951980 9.901726 12.845631 12.455742 10.325784 12.012822 12.388946 11.791947 8.837770 9.905913 7.837153 4.819955 4.662384 4.602037 2.268258 0.000000 11.657170 13.008856 11.895839 11.872624 2.039416 9.522361 7.553873 9.248234 5.366533 7.180708 11.899884 10.902431 12.497951 12.425696 11.974143 8.746546 8.819023 7.468903 6.570057 8.459136 4.643784 3.269697 2.178368 1.104525 2.783698 11.583593 10.918930 13.567151 13.433072 11.103743 12.837195 13.340752 12.253768 9.388500 11.009451 9.046374 5.183319 4.829952 5.390322 3.497570 1.799936 0.000000 11.322940 12.680512 10.863232 11.226252 3.569470 9.125261 7.034306 8.882965 4.668352 6.721926 11.401569 10.606674 11.736447 11.781746 11.140703 8.337869 8.371313 6.974897 6.027459 8.075774 3.854741 3.242228 2.167699 2.893206 1.108323 11.017499 10.886075 12.769741 12.840722 10.149306 11.845223 13.089581 11.137288 8.956761 10.511241 8.704016 4.433787 3.406734 4.750732 4.145816 3.845882 2.682428 0.000000 11.916049 13.601902 11.714475 11.494748 2.673602 9.908982 8.025179 9.219265 5.246254 6.852321 12.310443 11.375886 12.548570 12.391430 11.606725 8.925431 9.362151 7.676177 6.496841 8.205181 4.023592 3.321925 2.155911 2.736049 1.105562 12.059033 11.659397 13.611484 13.402505 10.674535 12.291509 13.905384 12.100834 10.080745 10.779855 8.632828 5.343253 3.616490 4.583228 4.195003 3.789501 2.966625 1.773440 0.000000 10.537711 12.200462 10.071235 10.058530 4.016983 8.529714 6.669825 7.913043 3.925816 5.621867 10.853668 10.013046 10.985428 10.882491 10.058029 7.569657 7.994234 6.316563 5.175585 6.968207 2.811832 2.769615 2.203523 3.524691 1.101721 10.595294 10.412311 12.027045 11.909723 9.083851 10.691282 12.528603 10.438304 8.730370 9.408343 7.476696 4.031520 2.072447 3.492610 3.857664 4.362807 3.844119 1.788795 1.790241 0.000000 11.944661 13.845102 12.570712 11.617700 0.991489 10.175752 8.603081 9.171402 5.857957 6.873361 12.709710 11.510485 13.110987 12.708305 12.029468 9.093183 9.841704 8.042836 6.819017 8.083918 4.655097 3.402865 2.675498 2.023186 3.376118 12.624568 11.570279 14.215384 13.623593 11.269667 12.850455 13.994003 13.109135 10.637184 10.772759 8.336117 6.176370 4.934338 4.834211 3.513832 2.422904 2.870439 4.106967 2.968266 4.138998 0.000000 C15H21N5O5 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 0 330.1909999999998 AuxInfo=1/0/N:25,22,21,24,15,20,17,23,14,18,13,11,19,16,12,9,10,8,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,8.3,10.3,13.3,14.3,17.2,18.2,19.2/rA:46OOOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s8s10;s9;s21;s22;s5s23;s23;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s21;s21;s22;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5670074 0.0783608 0.0743253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 14379 LenP2D= 44575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.46D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 267 269 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1232.10939440242 -1231.63605532318 0.473339079236 -1232.23545058071 -0.599395257529 -1232.47078094908 -0.235330368370 -1232.47118805786 -0.000407108779 -1232.48056801727 -0.009379959408 -1232.48249096045 -0.001922943185 -1232.48262690214 -0.000135941681 -1232.48267316611 -0.000046263972 -1232.48268101494 -0.000007848829 -1232.48278180328 -0.000100788345 -1232.48278150174 0.000000301538 -1232.48278270118 -0.000001199438 -1232.48278282734 -0.000000126155 -1232.48278289063 -0.000000063289 -1232.48278289291 -0.000000002287 -1232.48278289293 -0.000000000015 -1232.48278289297 -0.000000000045 -1232.48278289298 -0.000000000010 -1232.48278289 19 1.226961832021e+03 -7.320607509152e+03 2.641104823820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927856937. IVT= 280174 IEndB= 280174 NGot= 2818572288 MDV= 1903292084 LenX= 1903292084 LenY= 1903206379 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590476. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.76D+02 1.54D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.32D+02 2.30D+00. 138 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 6.65D-01 5.51D-02. 138 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.82D-04 1.28D-03. 95 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 7.80D-08 2.17D-05. 12 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 9.31D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.00D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-14 Solved reduced A of dimension 661 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.926 -0.090 200.073 18.839 -9.483 149.434 524.637 -7.236 393.826 63.772 -40.354 257.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4396.700S 2017-04-14T03:45:35.000+02:00 -18.79410 -18.79212 -18.78906 -18.76178 -18.71632 -14.08063 -14.03920 -14.01707 -14.01519 -14.00444 -10.02124 -10.00026 -9.99061 -9.98920 -9.98367 -9.98206 -9.97072 -9.96459 -9.94897 -9.94664 -9.94373 -9.92852 -9.92370 -9.91287 -9.89722 -0.99493 -0.96493 -0.95529 -0.95136 -0.92551 -0.91476 -0.88992 -0.87769 -0.83600 -0.80765 -0.74682 -0.72512 -0.71871 -0.70573 -0.67190 -0.63150 -0.62676 -0.61565 -0.60330 -0.59179 -0.58091 -0.55455 -0.54228 -0.52537 -0.50947 -0.49467 -0.49020 -0.48685 -0.47315 -0.46894 -0.45235 -0.44324 -0.43337 -0.43034 -0.42740 -0.41928 -0.41234 -0.40337 -0.40235 -0.39313 -0.38925 -0.38362 -0.37911 -0.37096 -0.36153 -0.35534 -0.35424 -0.34040 -0.33801 -0.33433 -0.32671 -0.31428 -0.30741 -0.29783 -0.28770 -0.28141 -0.27098 -0.26052 -0.25297 -0.25226 -0.24343 -0.24103 -0.23598 -0.23065 -0.22160 -0.20882 -0.20039 -0.18660 -0.07283 -0.04871 -0.03755 -0.02292 -0.00461 0.02264 0.03506 0.04728 0.05472 0.06693 0.06789 0.08100 0.08431 0.08888 0.09474 0.09653 0.10010 0.11077 0.11398 0.11618 0.12103 0.12325 0.12476 0.13074 0.13322 0.13817 0.14222 0.14527 0.15593 0.16282 0.16766 0.17022 0.17210 0.17703 0.18030 0.18515 0.18938 0.20078 0.20346 0.21159 0.21566 0.22549 0.22928 0.23469 0.24209 0.24476 0.24781 0.25519 0.25899 0.26493 0.26792 0.27963 0.28088 0.29600 0.29760 0.30243 0.30628 0.30908 0.31059 0.32127 0.32293 0.33244 0.33885 0.34193 0.34646 0.34779 0.35068 0.35454 0.36015 0.36237 0.37206 0.38086 0.38228 0.38704 0.39048 0.39647 0.41235 0.41647 0.42076 0.42427 0.43155 0.43490 0.44572 0.45571 0.46607 0.47725 0.47825 0.48373 0.49697 0.50866 0.51676 0.52362 0.53731 0.54568 0.56291 0.56979 0.58620 0.60058 0.60629 0.61091 0.62616 0.63509 0.64648 0.65332 0.66584 0.67124 0.67780 0.68432 0.69543 0.71309 0.72423 0.74073 0.75725 0.76252 0.77662 0.79106 0.79940 0.81281 0.82896 0.83211 0.84292 0.84983 0.85887 0.87259 0.88281 0.88747 0.89707 0.90737 0.91548 0.92982 0.94336 0.95201 0.96270 0.96826 0.98387 1.00412 1.01067 1.01725 1.02546 1.03157 1.04639 1.05784 1.06838 1.07537 1.07805 1.09491 1.10371 1.11442 1.11805 1.13310 1.14574 1.16684 1.17103 1.18123 1.20456 1.22071 1.23208 1.25002 1.25365 1.28121 1.30540 1.31935 1.35917 1.40002 1.42085 1.45568 1.50223 1.53701 1.58591 1.61497 1.65525 1.69138 1.75945 1.82681 22.33859 22.37595 22.40895 22.45048 22.49366 22.50838 22.54467 22.56207 22.58888 22.60152 22.60629 22.63290 22.63321 22.71753 22.72954 31.47429 31.48573 31.51895 31.54846 31.56931 41.46949 41.48250 41.48748 41.54912 41.56451 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 O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.225089 -0.423318 -0.442446 -0.458168 -0.439407 -0.187000 -0.074204 -0.131874 -0.350714 -0.072418 -0.166839 -0.150917 -0.174645 -0.111972 -0.355570 0.214651 -0.225268 -0.137537 0.203844 -0.334841 -0.435828 -0.304656 0.344292 -0.444115 -0.785809 0.255955 0.303704 0.261682 0.247090 0.227266 0.220605 0.366355 0.352907 0.265679 0.399040 0.251312 0.328907 0.223295 0.268869 0.239849 0.205755 0.213258 0.227546 0.251430 0.222050 0.337292 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 O O O O O N N N N N C C C C C C C C C C C C C C C -0.225089 -0.056963 -0.089539 -0.059128 -0.102115 -0.187000 -0.074204 -0.131874 -0.021807 -0.072418 0.089116 0.152788 0.087037 0.135118 0.092301 0.214651 0.040411 -0.137537 0.203844 -0.083529 0.056336 -0.064807 0.344292 -0.025103 -0.084782 0.00000 -5.91202590e-01 -1.63117266e+00 6.90948509e-01 3.32925724e+02 -9.04827412e-02 2.00073352e+02 1.88393668e+01 -9.48334296e+00 1.49434365e+02 -9.5806 -3.4600 -0.0011 -0.0009 -0.0005 0.6371 7.2050 19.7890 20.6912 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0716 19.6719 20.1863 33.7527 37.6857 67.7888 75.0949 104.0474 119.2337 124.4965 147.6211 164.6326 177.8558 182.2711 187.9433 202.9131 221.7001 238.4354 258.4288 263.5117 282.5151 297.5106 303.4612 319.1461 334.6588 345.6810 377.8445 398.2727 412.3398 418.5257 469.1748 482.7936 486.9955 514.7162 523.3789 549.7265 576.0306 586.9958 631.9369 638.4168 651.1812 662.2615 720.6625 725.8993 742.0415 775.5782 783.1416 784.7473 801.6297 808.8070 814.4069 861.1376 873.0157 873.6675 913.7748 923.2601 931.3151 947.5640 950.2337 977.0440 978.2976 983.9127 1002.8172 1017.0940 1019.4950 1030.2212 1041.0372 1055.4675 1067.6305 1069.4927 1102.6053 1124.2865 1151.1409 1163.4176 1168.2626 1184.1638 1195.0175 1204.1657 1208.8286 1226.7394 1253.1826 1255.9911 1265.5977 1289.5270 1291.5814 1301.4897 1301.7152 1315.6812 1322.6981 1324.5751 1333.1124 1360.5199 1362.2996 1366.1169 1368.8115 1373.5991 1378.3803 1380.4410 1398.1095 1432.9113 1441.0950 1455.6828 1463.4685 1463.6481 1466.8459 1473.5778 1482.1984 1491.0340 1532.8004 1613.1521 1683.9955 2970.8469 2973.6766 3001.4862 3002.7481 3013.7501 3039.9830 3051.9157 3053.4303 3057.4896 3058.6352 3074.6827 3087.5309 3098.0336 3100.0191 3108.6195 3166.8943 3235.5341 3529.7882 3540.4549 3551.7237 3574.3282 4.6036 6.0655 3.6479 5.7561 5.7657 5.9546 4.0658 4.2356 3.6419 1.1926 4.8769 5.0131 4.7187 4.8155 4.1509 5.9749 5.6895 4.2209 4.2689 5.6289 1.5052 3.3569 2.0956 3.0879 5.6683 2.5011 2.2187 1.4740 2.0060 2.5182 3.4788 3.2931 3.5523 6.2406 4.2533 3.3951 4.0369 4.3784 1.4303 3.9124 6.0410 5.0924 4.7494 5.3615 3.2084 4.6602 3.1614 2.5120 3.4764 1.4009 2.1114 4.8845 2.5169 2.1011 2.8838 2.3398 1.4384 4.0637 2.2777 3.1580 2.5779 2.3307 4.4882 1.9705 4.9533 4.3003 1.4676 3.5473 3.3053 2.6664 2.4628 3.3256 3.0426 1.2704 1.2349 2.1950 1.7122 1.8605 1.3994 1.2083 1.8266 1.5339 1.5921 1.3868 1.5225 1.5547 2.7707 1.7139 1.3816 1.2935 2.4761 1.2807 1.2820 1.3139 1.4762 2.0691 1.4682 1.5097 1.2865 2.6934 2.1106 1.0623 1.0735 1.0868 1.1070 1.2056 1.0903 3.2023 6.5698 6.0493 6.7039 1.0623 1.0424 1.0588 1.0587 1.0859 1.0865 1.0936 1.0913 1.1012 1.0989 1.0994 1.0903 1.0876 1.0980 1.0714 1.0924 1.0979 1.0657 1.0773 1.0662 1.0665 0.0001 0.0014 0.0009 0.0039 0.0048 0.0161 0.0135 0.0270 0.0305 0.0109 0.0626 0.0801 0.0879 0.0943 0.0864 0.1449 0.1648 0.1414 0.1680 0.2303 0.0708 0.1751 0.1137 0.1853 0.3740 0.1761 0.1866 0.1378 0.2010 0.2599 0.4512 0.4522 0.4964 0.9741 0.6865 0.6045 0.7892 0.8889 0.3365 0.9395 1.5092 1.3159 1.4533 1.6645 1.0409 1.6516 1.1424 0.9114 1.3162 0.5399 0.8251 2.1341 1.1302 0.9449 1.4187 1.1751 0.7351 2.1497 1.2117 1.7762 1.4536 1.3294 2.6593 1.2010 3.0333 2.6891 0.9371 2.3283 2.2198 1.7969 1.7641 2.4767 2.3755 1.0131 0.9930 1.8135 1.4406 1.5895 1.2048 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