Gaussian 09 GINC-KIMIK2019 CBGUSER 000171198 EM64L-G09RevD.01 24-Sep-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 326.1543999999998 0 1 AuxInfo=1/0/N:20,21,19,18,16,23,15,22,14,12,13,24,17,11,10,9,4,6,3,2,7,8,5,1/CRV:2.3,4.3,8.3,12.3,13.3,18.1,22.1,23.1/rA:43OOOOO1O1OO1NNNCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s9s12;s3s12;s1s14;s4s15;s5s9s10;s9;s10;s19;s18;s6s10s21;s11s20;s7s8s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s19;s19;s20;s20;s21;s4;s23;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3956.inp" -scrdir="/scratch/" chk=000171198.chk nprocshared=4 mem=7500MB #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 000171198 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 16 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 18 18 19 19 19 20 20 20 21 21 23 23 13 15 12 31 14 32 16 39 17 22 24 43 24 13 17 18 17 19 22 23 41 42 13 14 25 26 15 27 16 28 29 30 21 33 20 34 35 23 36 37 22 38 24 40 1.4368 1.4444 1.4128 0.9724 1.4272 0.9717 1.4169 0.9724 1.2351 1.2293 1.3587 0.9809 1.2248 1.4352 1.4173 1.3865 1.422 1.4588 1.4013 1.4648 1.0182 1.0194 1.5189 1.5141 1.0966 1.0965 1.5226 1.0931 1.5228 1.096 1.0924 1.095 1.3316 1.0785 1.5269 1.0965 1.0945 1.5325 1.0988 1.098 1.4765 1.0836 1.5181 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 14 16 24 13 13 17 17 17 19 23 23 41 2 2 2 13 13 14 1 1 1 9 9 12 3 3 3 12 12 15 1 1 1 14 14 16 4 4 4 15 15 29 5 5 9 9 9 21 10 10 10 20 20 34 19 19 19 23 23 36 18 18 22 6 6 10 11 11 11 20 20 24 7 7 8 1 2 3 4 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 15 31 32 39 43 17 18 18 19 22 22 41 42 42 13 14 25 14 25 25 9 12 26 12 26 26 12 15 27 15 27 27 14 16 28 16 28 28 15 29 30 29 30 30 9 10 10 21 33 33 20 34 35 34 35 35 23 36 37 36 37 37 22 38 38 10 21 21 20 24 40 24 40 40 8 23 23 109.1399 107.456 109.0497 107.1471 111.8756 121.2383 118.2731 120.4886 117.3155 125.3741 117.3105 110.218 110.186 106.3626 112.6354 112.3143 108.3836 101.9688 111.7658 109.6959 108.9629 106.5516 108.2128 112.4612 109.0822 111.4332 110.2904 107.9541 107.748 102.091 113.8795 114.6852 105.9228 108.1562 106.7423 113.286 112.402 109.953 108.6611 108.6986 108.1509 112.9739 110.0616 108.1789 122.2121 122.4271 115.3608 124.0548 118.5162 117.4287 111.5097 109.2455 108.369 109.5404 111.1093 106.9418 112.7989 109.967 108.9553 110.253 109.3559 105.2222 119.7356 121.7397 118.5247 126.0133 119.0007 114.986 109.5352 106.6412 109.2203 111.2656 111.8317 108.1903 122.6567 112.2752 125.0559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 31 31 31 32 32 32 39 39 39 43 43 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 22 22 17 17 17 22 22 22 17 17 19 19 41 41 41 42 42 42 2 2 2 14 14 14 25 25 25 2 2 2 13 13 13 25 25 25 3 3 3 12 12 12 27 27 27 1 1 1 14 14 14 28 28 28 9 9 33 33 10 10 10 34 34 34 35 35 35 19 19 19 36 36 36 37 37 37 18 18 38 38 11 11 20 20 40 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 24 24 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 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 16 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 9 12 26 14 16 28 13 14 25 12 15 27 15 29 30 8 23 1 12 26 1 12 26 5 10 5 10 21 33 21 33 5 9 5 9 20 34 35 20 34 35 6 21 6 21 20 24 40 20 24 40 1 9 26 1 9 26 1 9 26 3 15 27 3 15 27 3 15 27 1 16 28 1 16 28 1 16 28 4 29 30 4 29 30 4 29 30 22 38 22 38 23 36 37 23 36 37 23 36 37 11 24 40 11 24 40 11 24 40 6 10 6 10 7 8 7 8 7 8 -132.9443 -11.3729 108.5678 -12.7789 108.9695 -132.7572 60.0912 174.5484 -64.0993 -61.8866 48.8797 173.2585 179.1352 -57.5506 59.6801 0.4132 179.2023 -147.8031 94.2919 -29.8621 32.2511 -85.6539 150.1921 -0.0311 179.9654 179.9135 -0.0899 179.9585 -0.2252 0.0122 179.8286 0.1555 -179.841 -179.8577 0.1458 -90.0049 148.7712 32.5941 90.0072 -31.2167 -147.3939 179.8027 -0.1133 -0.2105 179.8735 68.5519 -170.9361 -54.2399 -48.5297 71.9823 -171.3215 151.3133 -89.366 33.4769 30.722 150.0427 -87.1145 -86.382 32.9387 155.7816 -43.4178 -157.9564 77.8543 77.3972 -37.1414 -161.3307 -164.0157 81.4457 -42.7436 -84.7177 156.8865 31.4891 31.5275 -86.8682 147.7344 155.1762 36.7805 -88.6169 62.4398 -58.271 -179.3064 179.5341 58.8234 -62.212 -53.7648 -174.4755 64.4891 0.0228 179.9386 -179.7954 0.1204 -179.3091 57.1703 -57.6741 -58.2571 178.2223 63.3779 59.6776 -63.8429 -178.6873 -63.3065 179.0376 57.9211 60.0555 -57.6004 -178.7169 175.2854 57.6295 -63.487 -179.8979 0.0244 0.1836 -179.8941 178.1002 -3.1452 -62.5045 116.2501 60.7207 -120.5247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13642 LenP2D= 42607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.45D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00273 0.00378 0.00465 0.00473 0.00583 0.00711 0.00823 0.00911 0.01165 0.01280 0.01382 0.01475 0.01528 0.01551 0.01652 0.02019 0.02053 0.02228 0.02395 0.02712 0.03561 0.03826 0.03848 0.04113 0.04235 0.04362 0.04450 0.04464 0.04908 0.04976 0.05251 0.05285 0.05439 0.05574 0.05834 0.05950 0.06102 0.06324 0.06479 0.06636 0.06778 0.07408 0.07765 0.07936 0.08665 0.09375 0.10657 0.11027 0.11684 0.12620 0.13657 0.13973 0.15360 0.15721 0.15873 0.16001 0.16066 0.16179 0.16466 0.17011 0.17370 0.17548 0.18341 0.18835 0.19610 0.21132 0.21918 0.22070 0.22211 0.22480 0.24288 0.24577 0.24656 0.24901 0.25013 0.25279 0.25475 0.27339 0.29111 0.29726 0.30085 0.30501 0.30621 0.32603 0.33641 0.33721 0.33924 0.33992 0.34045 0.34089 0.34141 0.34244 0.34273 0.34300 0.34444 0.34515 0.34970 0.35553 0.36302 0.36440 0.36893 0.37454 0.39347 0.39454 0.41380 0.42473 0.42655 0.43454 0.44146 0.44563 0.45567 0.47103 0.50830 0.51345 0.52234 0.52853 0.53461 0.57246 0.59870 0.87068 0.88999 0.91732 RFO step: Lambda=-1.14215434D-07. 1 2 0.00112442 0.00000059 0.00000126 0.00000122 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 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 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 2.72460 2.82814 2.73516 1.89596 2.74634 1.88647 2.77197 1.87035 2.41725 2.38941 2.63879 1.88176 2.36303 2.85139 2.65803 2.62896 2.63884 2.80950 2.74731 2.75962 1.92491 1.93116 2.95462 2.93613 2.09575 2.08960 2.91130 2.09661 2.90148 2.08027 2.10207 2.09929 2.59566 2.06841 2.91704 2.08502 2.08362 2.97449 2.09080 2.08880 2.75214 2.06004 2.88355 2.09200 1.91038 1.84277 1.85485 1.91162 1.91196 2.01374 2.12857 2.13932 2.05567 2.17712 2.04986 2.04713 2.01081 2.02113 1.96708 1.89916 1.94567 1.79977 1.91545 1.93159 1.90366 1.88231 1.91436 1.95737 1.87787 1.92813 1.92151 1.90694 1.92888 1.79801 1.94234 1.96211 1.82820 1.94161 1.83849 1.96857 1.94903 1.93123 1.87324 1.93048 1.94632 1.93663 1.88424 1.89280 2.11032 2.14593 2.02693 2.11125 2.00351 2.16842 1.94967 1.86358 1.87172 1.91847 1.93103 1.92790 1.93101 1.91709 1.90323 1.89839 1.90849 1.90544 2.11619 2.11394 2.05303 2.08744 2.20036 1.99539 2.02777 1.87912 1.92215 1.87504 1.87634 1.87791 2.14017 1.94889 2.19336 -2.07682 0.05307 2.15379 -0.40779 1.72412 -2.46580 0.95493 2.93997 -1.20812 0.52518 2.48784 -1.62759 2.93032 -1.23792 0.87001 -0.00842 3.09341 -3.06410 1.13520 -0.98862 0.01909 -2.06480 2.09457 -0.07526 3.06993 3.12514 -0.01285 -3.07997 0.06430 -0.00101 -3.13992 -0.01220 3.12572 -3.11770 0.02021 -1.59526 2.59004 0.52334 1.51292 -0.58497 -2.65167 3.12598 -0.01307 0.02036 -3.11868 1.04082 -3.13995 -1.09716 -1.43150 0.67093 2.71372 2.36161 -1.82522 0.26957 0.31678 2.41314 -1.77526 -1.74193 0.35442 2.44921 -0.60739 -2.63945 1.53750 1.48483 -0.54723 -2.65347 -2.75099 1.50014 -0.60610 -1.45244 2.71653 0.52871 0.58997 -1.52425 2.57111 2.68263 0.56841 -1.61941 0.91441 -1.19666 3.01460 2.96279 0.85172 -1.22021 -1.12296 3.04916 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0.00042 0.00020 0.00022 -0.00032 -0.00044 -0.00034 -0.00037 -0.00048 -0.00039 -0.00021 -0.00032 -0.00023 -0.00005 -0.00021 0.00014 -0.00002 0.00008 -0.00005 0.00004 0.00016 0.00004 0.00012 0.00010 -0.00002 0.00006 -0.00019 -0.00016 -0.00015 -0.00012 -0.00009 -0.00009 -0.00020 -0.00018 -0.00017 -0.00041 0.00006 -0.00027 0.00021 0.00050 0.00076 0.00058 0.00084 0.00069 0.00095 2.72446 2.82828 2.73540 1.89607 2.74605 1.88634 2.77199 1.87036 2.41724 2.38942 2.63906 1.88176 2.36291 2.85160 2.65799 2.62882 2.63891 2.80950 2.74726 2.75983 1.92501 1.93125 2.95452 2.93626 2.09571 2.08957 2.91134 2.09666 2.90153 2.08026 2.10208 2.09929 2.59571 2.06844 2.91702 2.08505 2.08363 2.97439 2.09084 2.08877 2.75218 2.06003 2.88352 2.09202 1.91022 1.84292 1.85514 1.91169 1.91188 2.01368 2.12858 2.13942 2.05567 2.17714 2.04984 2.04674 2.01059 2.02071 1.96700 1.89915 1.94554 1.79980 1.91558 1.93166 1.90377 1.88240 1.91434 1.95716 1.87771 1.92832 1.92154 1.90696 1.92921 1.79783 1.94219 1.96203 1.82804 1.94191 1.83831 1.96850 1.94926 1.93113 1.87325 1.93049 1.94636 1.93679 1.88412 1.89271 2.11033 2.14600 2.02684 2.11126 2.00366 2.16826 1.94974 1.86361 1.87164 1.91847 1.93107 1.92783 1.93110 1.91707 1.90324 1.89845 1.90841 1.90538 2.11613 2.11402 2.05302 2.08741 2.20037 1.99541 2.02783 1.87900 1.92209 1.87515 1.87643 1.87782 2.14019 1.94867 2.19358 -2.07545 0.05430 2.15529 -0.40906 1.72282 -2.46719 0.95532 2.94034 -1.20775 0.52608 2.48855 -1.62675 2.93023 -1.23781 0.87004 -0.00842 3.09367 -3.06394 1.13531 -0.98851 0.01996 -2.06398 2.09539 -0.07484 3.06999 3.12484 -0.01351 -3.08037 0.06374 -0.00064 -3.13972 -0.01205 3.12624 -3.11738 0.02091 -1.59603 2.58921 0.52261 1.51199 -0.58596 -2.65256 3.12602 -0.01347 0.02058 -3.11891 1.03937 -3.14130 -1.09872 -1.43131 0.67121 2.71379 2.36089 -1.82587 0.26871 0.31609 2.41251 -1.77609 -1.74278 0.35364 2.44822 -0.60743 -2.63943 1.53780 1.48472 -0.54728 -2.65324 -2.75090 1.50029 -0.60567 -1.45164 2.71711 0.52931 0.59072 -1.52372 2.57167 2.68305 0.56861 -1.61919 0.91409 -1.19709 3.01426 2.96242 0.85124 -1.22060 -1.12317 3.04884 0.97700 0.00860 -3.14020 -3.13575 -0.00136 3.10809 1.01191 -1.07545 -1.10960 3.07740 0.99005 1.02424 -1.07195 3.12388 -1.13139 3.04721 1.03050 0.97590 -1.12868 3.13779 3.05524 0.95065 -1.06606 -3.14126 -0.00193 0.00729 -3.13656 2.71463 -0.46792 -1.37236 1.72827 0.64343 -2.53912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.005810 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.161461e-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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 18 18 19 19 19 20 20 20 21 21 23 23 13 15 12 31 14 32 16 39 17 22 24 43 24 13 17 18 17 19 22 23 41 42 13 14 25 26 15 27 16 28 29 30 21 33 20 34 35 23 36 37 22 38 24 40 1.4418 1.4966 1.4474 1.0033 1.4533 0.9983 1.4669 0.9897 1.2792 1.2644 1.3964 0.9958 1.2505 1.5089 1.4066 1.3912 1.3964 1.4867 1.4538 1.4603 1.0186 1.0219 1.5635 1.5537 1.109 1.1058 1.5406 1.1095 1.5354 1.1008 1.1124 1.1109 1.3736 1.0946 1.5436 1.1033 1.1026 1.574 1.1064 1.1053 1.4564 1.0901 1.5259 1.107 -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 = 0.0001|-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 = 0.0001|-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 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 13 12 14 16 24 13 13 17 17 17 19 23 23 41 2 2 2 13 13 14 1 1 1 9 9 12 3 3 3 12 12 15 1 1 1 14 14 16 4 4 4 15 15 29 5 5 9 9 9 21 10 10 10 20 20 34 19 19 19 23 23 36 18 18 22 6 6 10 11 11 11 20 20 24 7 7 8 1 2 3 4 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 15 31 32 39 43 17 18 18 19 22 22 41 42 42 13 14 25 14 25 25 9 12 26 12 26 26 12 15 27 15 27 27 14 16 28 16 28 28 15 29 30 29 30 30 9 10 10 21 33 33 20 34 35 34 35 35 23 36 37 36 37 37 22 38 38 10 21 21 20 24 40 24 40 40 8 23 23 109.4567 105.583 106.2752 109.5278 109.5472 115.3787 121.9581 122.5743 117.781 124.74 117.4485 117.2922 115.211 115.802 112.7052 108.8139 111.4789 103.1195 109.7473 110.6717 109.0717 107.8485 109.6848 112.1493 107.5942 110.4737 110.0945 109.2595 110.5168 103.0185 111.2878 112.4207 104.7483 111.2463 105.3379 112.7907 111.6715 110.6516 107.329 110.6082 111.5158 110.9608 107.9588 108.4496 120.9126 122.9525 116.1346 120.9656 114.7929 124.2413 111.7076 106.7754 107.2418 109.9201 110.6401 110.4604 110.6389 109.8414 109.047 108.7696 109.3485 109.1737 121.249 121.1201 117.6297 119.6013 126.0712 114.3273 116.1824 107.6657 110.1313 107.432 107.5065 107.5964 122.6226 111.6633 125.6705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 13 31 31 31 32 32 32 39 39 39 43 43 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 22 22 17 17 17 22 22 22 17 17 19 19 41 41 41 42 42 42 2 2 2 14 14 14 25 25 25 2 2 2 13 13 13 25 25 25 3 3 3 12 12 12 27 27 27 1 1 1 14 14 14 28 28 28 9 9 33 33 10 10 10 34 34 34 35 35 35 19 19 19 36 36 36 37 37 37 18 18 38 38 11 11 20 20 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 24 24 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 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 16 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 9 12 26 14 16 28 13 14 25 12 15 27 15 29 30 8 23 1 12 26 1 12 26 5 10 5 10 21 33 21 33 5 9 5 9 20 34 35 20 34 35 6 21 6 21 20 24 40 20 24 40 1 9 26 1 9 26 1 9 26 3 15 27 3 15 27 3 15 27 1 16 28 1 16 28 1 16 28 4 29 30 4 29 30 4 29 30 22 38 22 38 23 36 37 23 36 37 23 36 37 11 24 40 11 24 40 11 24 40 6 10 6 10 7 8 7 8 7 -118.9928 3.0405 123.4029 -23.3644 98.7848 -141.28 54.7135 168.4476 -69.2199 30.0903 142.5425 -93.2542 167.8948 -70.9277 49.8478 -0.4825 177.2396 -175.5599 65.0422 -56.6436 1.0935 -118.3044 120.0098 -4.3118 175.8941 179.0575 -0.7365 -176.4693 3.6842 -0.0576 -179.9041 -0.6987 179.0907 -178.6312 1.1582 -91.4014 148.3984 29.9849 86.6842 -33.516 -151.9296 179.1056 -0.7487 1.1668 -178.6875 59.6343 -179.9057 -62.8626 -82.0187 38.4413 155.4844 135.3103 -104.5775 15.4452 18.1504 138.2626 -101.7147 -99.8053 20.3069 140.3296 -34.8008 -151.2291 88.0924 85.0743 -31.354 -152.0325 -157.6201 85.9515 -34.727 -83.2189 155.6455 30.2926 33.8026 -87.333 147.314 153.7032 32.5676 -92.7854 52.392 -68.5633 172.7239 169.7554 48.8001 -69.9127 -64.3407 174.704 55.9911 0.4957 -179.9082 -179.6729 -0.0768 178.0761 57.9808 -61.6206 -63.5848 176.3199 56.7186 58.6786 -61.4167 178.9819 -64.8129 174.6017 59.0521 55.922 -64.6634 179.787 175.064 54.4786 -61.071 -179.9575 -0.1142 0.4328 -179.724 155.5082 -26.8535 -78.6635 98.9749 36.8266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.1543999999998 AuxInfo=1/0/N:20,21,19,18,16,23,15,22,14,12,13,24,17,11,10,9,4,6,3,2,7,8,5,1/CRV:2.3,4.3,8.3,12.3,13.3,18.1,22.1,23.1/rA:43OOOOO1O1OO1NNNCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s9s12;s3s12;s1s14;s4s15;s5s9s10;s9;s10;s19;s18;s6s10s21;s11s20;s7s8s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s19;s19;s20;s20;s21;s4;s23;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585992 0.000000 2.998221 2.727289 0.000000 2.804928 5.697700 4.746369 0.000000 4.109651 3.329204 5.041096 6.664201 0.000000 6.068001 6.739712 8.381475 7.127775 4.674138 0.000000 9.469082 7.875127 10.462001 11.130543 6.211658 5.315657 0.000000 9.819567 7.733863 10.320275 11.893200 6.039669 6.709718 2.267572 0.000000 2.337618 3.199776 4.334604 4.470896 2.323829 4.071352 7.169639 7.618538 0.000000 4.674329 4.799105 6.544648 6.550981 2.330402 2.345307 5.248294 5.892231 2.399376 0.000000 8.345945 6.949102 9.179997 10.651704 4.331021 5.532818 3.618385 2.672089 6.194865 4.326094 0.000000 2.369642 1.412818 2.414201 4.295951 3.557454 6.237337 8.306065 8.486302 2.456146 4.547568 7.532399 0.000000 1.436845 2.440304 2.921170 4.024982 2.825786 5.503776 8.259671 8.467073 1.435176 3.739851 7.078073 1.518944 0.000000 2.368798 2.431691 1.427224 3.762871 4.845269 7.488953 9.814047 9.961678 3.609386 5.901696 8.964763 1.514137 2.356629 0.000000 1.444390 3.625834 2.386412 2.388996 5.168791 7.157717 10.290110 10.638951 3.446297 5.839710 9.406471 2.361501 2.347703 1.522587 0.000000 2.403360 4.510545 3.724303 1.416855 6.032139 7.048843 10.459095 11.103106 3.959189 6.186995 10.053941 3.143972 3.305403 2.543730 1.522846 0.000000 3.613319 3.562475 5.188806 5.878159 1.235060 3.650380 6.108192 6.386344 1.417275 1.421956 4.795217 3.355398 2.485578 4.682383 4.751431 5.359712 0.000000 2.660584 4.229098 5.150506 3.867190 3.569315 3.528300 7.427908 8.251411 1.386526 2.731288 6.957928 3.216012 2.422257 4.157999 3.639413 3.619224 2.434166 0.000000 5.987832 5.649324 7.594221 7.997569 2.765307 2.809644 4.349116 4.798917 3.731143 1.458788 2.995695 5.686009 4.944012 7.094268 7.166819 7.605782 2.460447 4.190073 0.000000 6.815920 5.725971 8.049640 8.759302 3.411445 3.457047 2.943604 3.467744 4.495898 2.468352 2.448595 5.999085 5.623007 7.496414 7.812930 8.180095 3.278630 4.959172 1.526868 0.000000 3.956357 5.280994 6.461932 4.810164 4.088756 2.334816 6.806602 7.918181 2.400755 2.427258 6.686508 4.415167 3.675780 5.450406 4.937560 4.731637 2.853752 1.331650 3.768254 4.532658 0.000000 4.899094 5.587821 7.159683 6.199672 3.627405 1.229316 5.600204 6.699061 2.843569 1.401270 5.377517 5.052536 4.277355 6.302245 6.006416 6.022823 2.508492 2.429796 2.442823 3.263800 1.476528 0.000000 8.227169 6.964259 9.322112 10.260992 4.521229 4.558709 2.390418 2.437309 5.935149 3.837263 1.464832 7.390655 7.005678 8.883246 9.255031 9.688887 4.628569 6.449358 2.548205 1.532508 5.968836 4.605620 0.000000 9.177954 7.449942 10.002815 11.123384 5.541820 5.558376 1.358656 1.224777 6.897531 4.986240 2.392467 8.018602 7.893255 9.524899 10.059904 10.425001 5.683067 7.387662 3.888316 2.518070 6.922046 5.653209 1.518067 0.000000 2.865121 2.043484 3.342646 4.192929 3.980094 5.831619 7.917061 8.348405 2.578608 4.456433 7.628784 1.096605 2.178313 2.148107 2.770722 2.997508 3.522532 2.940636 5.654906 5.826348 3.994185 4.727991 7.279810 7.805152 0.000000 2.061974 2.567114 2.861127 4.849446 2.486836 5.997097 8.453260 8.392223 2.071485 3.980172 6.809725 2.174118 1.096521 2.841252 2.988090 4.201343 2.599682 3.281080 4.967216 5.717089 4.427354 4.779130 6.964339 7.915318 3.063744 0.000000 3.325968 2.893606 2.045217 4.068469 5.713473 8.134326 10.225564 10.422599 4.459998 6.673438 9.664871 2.197143 3.343859 1.093081 2.214326 2.716567 5.526719 4.856439 7.865048 8.117804 6.084261 6.991661 9.511782 10.019979 2.441424 3.891566 0.000000 2.049300 4.408952 2.487841 2.598446 5.887817 8.035125 11.287804 11.552836 4.312495 6.693685 10.196584 3.294253 3.139588 2.188957 1.096033 2.158587 5.567538 4.535041 7.991942 8.729656 5.817321 6.887509 10.138218 10.998682 3.830216 3.511044 2.776560 0.000000 2.683297 4.278957 4.190032 2.047753 5.679304 6.273946 9.577234 10.354791 3.536000 5.566939 9.459789 2.931918 3.210601 2.831875 2.193421 1.092425 4.890289 3.015102 6.986338 7.445936 4.007263 5.299955 8.972074 9.637544 2.432588 4.250188 2.952763 3.087596 0.000000 3.358649 4.950667 3.928442 2.042833 6.911639 8.013970 11.193234 11.820930 4.937715 7.165304 10.918279 3.709085 4.178679 2.815057 2.159200 1.095014 6.308753 4.640056 8.566705 9.039331 5.716896 7.008070 10.547180 11.191185 3.521504 5.019435 2.575729 2.524043 1.771682 0.000000 3.944571 0.972394 3.616674 6.149330 2.658994 6.078945 6.926961 6.781501 2.926015 4.085916 6.017616 1.940572 2.601733 3.256566 4.258279 5.044148 2.946620 4.016511 4.809222 4.786467 4.894212 4.975153 6.002637 6.479849 2.303048 2.701064 3.758362 5.109407 4.656289 5.595573 0.000000 2.640085 2.946105 0.971710 4.779689 4.573689 8.066530 10.343463 10.155650 3.999738 6.159144 8.787647 2.604152 2.580743 1.971418 2.468271 3.963454 4.778343 4.914806 7.170883 7.774447 6.215328 6.838252 9.010098 9.812111 3.640995 2.246821 2.853591 2.465288 4.448086 4.373723 3.681733 0.000000 2.311522 4.468260 4.918119 2.831452 4.441628 4.394183 8.379867 9.240820 2.124500 3.809807 8.015669 3.220408 2.600538 3.803788 3.018355 2.695233 3.401694 1.078524 5.268590 6.001506 2.063898 3.401858 7.504926 8.392926 2.887495 3.585573 4.407378 3.884519 2.134981 3.724257 4.474856 4.775626 0.000000 6.642525 6.673676 8.503366 8.465824 3.748852 2.463938 4.501443 5.197264 4.452075 2.093984 3.366181 6.593704 5.747673 7.961556 7.883819 8.226224 3.319471 4.666589 1.096472 2.157197 3.985707 2.546418 2.777592 4.178028 6.513015 5.806375 8.747128 8.683346 7.594527 9.224037 5.859871 8.041642 5.722988 0.000000 6.019608 5.611251 7.421436 8.288543 2.407629 3.777074 4.957690 4.929056 3.927105 2.081395 2.683090 5.776698 4.937879 7.125235 7.244789 7.886030 2.548886 4.652399 1.094467 2.175516 4.464954 3.285405 2.811857 4.220432 5.947605 4.718724 7.971264 7.976607 7.389384 8.852908 4.799319 6.906150 5.708180 1.760539 0.000000 6.450027 4.859185 7.321879 8.501144 2.966880 4.144856 3.286821 3.413361 4.213894 2.706938 2.705674 5.314228 5.145542 6.820002 7.321697 7.768712 3.048164 4.872874 2.164359 1.098785 4.713412 3.681761 2.172953 2.751334 5.180993 5.212058 7.386753 8.249364 7.058097 8.557491 3.894448 7.119800 5.860745 3.068404 2.540102 0.000000 7.006449 6.042677 8.394083 8.649058 4.107374 2.988868 2.615722 3.832615 4.682083 2.694773 3.394670 6.175494 5.901681 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3.184576 1.980358 3.204562 4.499593 5.076955 5.671507 7.301476 7.742061 6.939667 7.368056 8.835915 9.570138 3.370427 3.103803 2.571696 3.454934 4.687105 4.762396 2.912690 0.000000 2.242768 5.033996 5.181005 2.596393 4.437216 4.596707 8.700727 9.076235 2.100128 3.862002 8.204367 3.768755 2.665270 4.200103 3.174896 3.052593 3.398057 1.094557 5.348046 6.074717 2.185557 3.486677 7.609451 8.451283 3.750735 3.428166 4.884552 3.851391 2.953311 4.148449 5.052878 5.592750 0.000000 6.802953 6.485860 8.570147 8.152120 3.770019 2.381735 4.462948 5.215247 4.430751 2.091557 3.536022 6.316679 5.719721 7.790148 7.848163 7.975714 3.301151 4.703940 1.103347 2.181912 3.990538 2.575852 2.829975 4.174223 5.979204 5.762591 8.360757 8.791112 7.226164 8.963455 5.628504 8.256175 5.789102 0.000000 6.159503 5.078050 7.377284 7.959335 2.391026 3.769633 5.012247 4.918214 3.918846 2.097106 2.813050 5.238270 4.858228 6.775752 7.128215 7.513545 2.540628 4.710246 1.102605 2.190535 4.512379 3.367440 2.799989 4.219287 5.051195 4.729079 7.359521 8.060025 6.809137 8.443105 4.132480 6.910367 5.759028 1.812080 0.000000 6.414968 4.981882 7.354675 7.578189 3.051446 4.089696 3.562265 3.216301 4.251519 2.750078 2.811357 4.960657 5.181613 6.425731 6.929722 6.913433 3.105684 4.935551 2.183184 1.106402 4.735695 3.729593 2.195999 2.758633 4.284921 5.520377 6.640800 8.000521 5.959398 7.655498 4.258202 6.964864 5.916422 3.095363 2.538959 0.000000 7.070087 6.431054 8.579387 7.836946 4.226786 2.890971 2.742120 3.651223 4.760053 2.766049 3.494065 6.122505 6.025266 7.526443 7.711829 7.469475 3.773768 4.971646 2.172151 1.105347 4.285585 3.069752 2.202780 2.681453 5.392382 6.443271 7.780522 8.777666 6.493165 8.284663 5.734067 8.323993 5.990403 2.485532 3.093562 1.802564 0.000000 4.722594 6.787176 7.551514 4.617161 5.223934 2.706995 7.483137 8.482801 3.399666 3.435741 7.733393 5.689963 4.684488 6.477213 5.640822 5.206868 3.945325 2.150076 4.689132 5.356885 1.090124 2.186761 6.798565 7.596713 5.343561 5.294944 7.034133 6.384158 4.753256 6.221474 6.502542 7.813806 2.553022 4.701959 5.472346 5.619409 4.919463 0.000000 3.765749 6.488469 5.675256 0.989747 6.937972 7.150085 10.542858 10.832142 4.833598 6.651934 10.616227 5.052786 4.765903 4.560491 3.282877 2.025310 6.109293 4.121755 8.066855 8.362631 4.901609 6.207706 9.929329 10.407574 4.852491 5.735028 4.668151 3.552652 2.472289 2.357449 6.924391 6.446263 3.234678 8.615177 8.553609 7.965902 8.094589 4.826525 0.000000 8.805932 7.662593 10.082298 10.034031 5.202266 4.304438 2.500199 3.258823 6.428495 4.155621 2.114450 7.744721 7.586800 9.268289 9.614852 9.634267 5.150192 6.850940 2.764214 2.179785 6.161762 4.736313 1.107040 2.138990 7.216816 7.682859 9.621500 10.641530 8.722454 10.487352 6.772458 9.633927 7.937876 2.576044 3.108137 3.089555 2.510935 6.824707 10.401968 0.000000 8.208540 6.334185 8.892852 10.023606 4.112691 5.538112 4.470186 3.788160 6.062260 4.269502 1.018617 6.848497 6.820016 8.389894 9.016920 9.406210 4.656115 6.933237 2.924652 2.897633 6.695002 5.437865 2.129383 3.358562 6.594575 6.632415 8.821864 9.968353 8.620156 10.229186 5.361932 8.254354 7.978235 3.283734 2.305146 3.184664 3.904760 7.610219 10.582590 2.523925 0.000000 8.634264 6.337124 8.975338 10.233851 4.602270 6.287087 3.903195 2.418268 6.579843 4.985811 1.021927 6.903052 7.238666 8.385273 9.185918 9.443092 5.236396 7.493416 3.782758 3.032523 7.329139 6.146661 2.109084 2.535024 6.475092 7.222932 8.605521 10.189722 8.562172 10.130487 5.476642 8.318035 8.497467 4.367535 3.412834 2.898634 3.948109 8.246765 10.712679 2.977759 1.728610 0.000000 10.335615 9.062020 11.385261 10.860019 7.232022 6.048442 0.995785 2.406446 8.138844 6.249609 4.344753 8.982208 9.249909 10.321189 10.736697 10.342182 7.110821 8.394583 5.319735 3.907653 7.692429 6.527402 3.287446 1.967733 8.118278 9.679574 10.314268 11.834956 9.264105 10.957744 8.396718 11.031297 9.351006 5.431583 5.908660 4.208753 3.522193 8.166155 10.961443 3.462780 5.269867 4.454188 0.000000 0.3873011 0.1129859 0.0995880 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= 262 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13731 LenP2D= 42669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.35D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1270.63926362111 -1270.15116842493 0.488095196174 -1271.05013059131 -0.898962166378 -1271.14269318508 -0.092562593769 -1271.23682834740 -0.094135162317 -1271.24787554764 -0.011047200246 -1271.24906268403 -0.001187136383 -1271.24918052797 -0.000117843947 -1271.24921109517 -0.000030567196 -1271.24930055238 -0.000089457206 -1271.24929914786 0.000001404520 -1271.24930120001 -0.000002052157 -1271.24930121159 -0.000000011577 -1271.24930128364 -0.000000072050 -1271.24930128773 -0.000000004090 -1271.24930128812 -0.000000000396 -1271.24930128812 0.000000000000 -1271.24930128813 -0.000000000010 -1271.24930129 18 1.267508716198e+03 -7.397747867841e+03 2.649059314141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 983040000 MDV= 230783806 LenX= 230783806 LenY= 230706081 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81947554e+00 -1.15784381e+00 1.51969282e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 8 7 7 7 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 -0.004472067 -0.012435670 -0.024065006 0.002782744 0.024472553 0.001464490 0.014645849 0.027517854 0.005608420 0.006198426 -0.018453974 -0.024394718 -0.008631689 0.036892243 -0.014520904 -0.051412783 -0.026313047 -0.000185597 0.005638008 -0.028855036 0.014706254 -0.013370330 0.033803856 0.003026555 -0.023040382 -0.023963920 0.000738668 0.005991719 0.010520561 -0.007257622 -0.003745306 -0.000739359 -0.014539190 -0.001795132 0.001127677 0.013345924 0.000075969 0.006353016 -0.012942144 0.007760786 0.002085664 -0.001644764 0.016325820 -0.017435903 0.022854450 0.007546377 0.013021398 0.008469914 0.008837917 -0.031980016 0.011754456 0.022748898 0.006150108 0.006879417 -0.010344698 0.003851370 -0.007666508 0.003016254 -0.012612258 0.019831338 -0.030245086 -0.005844887 -0.003574917 0.057281648 -0.005110107 0.014607536 0.004286032 0.013819662 -0.004553711 0.008360029 -0.008004059 -0.013325675 0.000171675 -0.013042127 0.005233422 -0.009156404 0.007012199 -0.001804494 0.002885871 0.002878790 0.001903378 0.005702510 0.002510427 0.001287216 -0.013564623 0.006640555 0.007479467 0.004752087 0.011909249 0.008184664 -0.018603337 0.002077240 -0.002780806 -0.004993004 -0.000409299 -0.016941173 0.010613556 0.005876207 -0.004127309 0.000808260 -0.007316960 0.001517134 0.002516410 0.005435252 -0.003126041 0.000605809 0.007509014 -0.001854627 0.000623270 -0.006217896 0.003626223 -0.001607407 -0.003992096 0.001036086 0.006440552 -0.015343373 0.006292138 -0.001178839 -0.007084969 -0.000937166 -0.002853016 -0.004727617 -0.011511055 -0.001402180 0.012595665 0.004461307 -0.006200194 0.005822017 0.007444970 0.057281648 0.013792329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1271.31308063850 -1271.31325784162 -0.000177203115 -1271.31325216984 0.000005671775 -1271.31330206149 -0.000049891646 -1271.31330173062 0.000000330867 -1271.31330270121 -0.000000970594 -1271.31330277469 -0.000000073477 -1271.31330291554 -0.000000140845 -1271.31330291799 -0.000000002458 -1271.31330291851 -0.000000000521 -1271.31330291864 -0.000000000130 -1271.31330291868 -0.000000000034 -1271.31330292 12 1.265727130478e+03 -7.370964542969e+03 2.637258185108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 983040000 MDV= 230783806 LenX= 230783806 LenY= 230706081 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819962 -18.799656 -18.788714 -18.780234 -18.777056 -18.776171 -18.765552 -18.755267 -14.089799 -14.078010 -13.978494 -10.067754 -10.044823 -10.025641 -10.020221 -9.985929 -9.980285 -9.979467 -9.978784 -9.977839 -9.958904 -9.950420 -9.931091 -9.912443 -1.026449 -1.014075 -0.991263 -0.966898 -0.960261 -0.953447 -0.946477 -0.931940 -0.912300 -0.877080 -0.817572 -0.751446 -0.739122 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7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13240 0.85930 0.94729 0.92282 1.01878 1.21898 1.17191 0.22563 0.41720 0.34884 1.13228 0.85954 0.93748 0.91208 1.12159 1.10050 1.23548 0.34607 0.38516 0.43668 1.13233 0.85946 0.94396 0.91777 1.14630 1.15167 1.14715 0.40724 0.36408 0.37086 1.13236 0.85948 0.94533 0.92194 1.33433 0.99088 1.10785 0.51554 0.26540 0.36992 1.13245 0.85929 0.95964 0.87883 1.29018 1.01986 1.08959 0.45334 0.23960 0.41037 1.13253 0.85915 0.97481 0.86090 1.14060 1.18391 1.04909 0.30299 0.35596 0.38631 1.13237 0.85936 0.95576 0.88565 1.21323 1.16247 1.06866 0.45387 0.39314 0.28344 1.13254 0.85915 0.97778 0.85008 1.07334 1.08610 1.21496 0.39276 0.25321 0.39312 1.15920 0.83098 0.82737 0.70843 0.96547 0.99875 1.12598 0.09341 0.10700 0.38568 1.15927 0.83090 0.82742 0.73789 0.96730 0.98368 1.11499 0.12627 0.06895 0.40394 1.15916 0.83135 0.81981 0.75289 1.24295 0.92219 0.95010 0.58192 0.17779 0.17943 1.17442 0.81406 0.74126 0.55585 0.90068 0.77631 0.87832 0.13635 0.05960 0.15759 1.17450 0.81396 0.75286 0.56129 0.71240 0.82294 0.98025 0.00627 0.06646 0.18461 1.17442 0.81405 0.74045 0.57821 0.83708 0.85316 0.86817 0.05299 0.09320 0.12862 1.17449 0.81393 0.75201 0.54607 0.91751 0.83968 0.78355 0.16762 0.02501 0.02878 1.17440 0.81425 0.74306 0.62155 0.94056 0.73045 0.91885 0.21544 0.04938 0.15576 1.17441 0.81438 0.79030 0.13508 0.85044 0.86293 0.80248 0.11004 0.01029 0.15058 1.17443 0.81409 0.77268 0.46727 1.01418 0.81509 0.75000 0.10390 0.00235 0.18686 1.17430 0.81418 0.73345 0.65230 0.75798 0.96282 0.91894 0.04432 0.16201 0.13889 1.17432 0.81416 0.72813 0.62466 0.85099 0.92844 0.87590 0.07606 0.18412 0.12909 1.17427 0.81416 0.74304 0.55472 0.88109 0.94254 0.83346 -0.01398 0.15287 0.25689 1.17455 0.81407 0.79441 0.23404 0.92285 0.80540 0.76249 0.03458 0.08801 0.16471 1.17434 0.81413 0.73251 0.57930 0.88742 0.87395 0.83868 0.09224 0.07226 0.07389 1.17470 0.81382 0.81198 0.24905 0.73453 0.80791 0.87242 0.16460 0.08244 0.13856 0.51441 0.24705 0.51014 0.20102 0.51489 0.25915 0.51114 0.20088 0.51550 0.28556 0.51234 0.26876 0.45522 0.14998 0.46782 0.15561 0.49806 0.17150 0.50741 0.23432 0.51010 0.25851 0.51107 0.26179 0.50979 0.24018 0.50679 0.23426 0.48767 0.15776 0.51131 0.23215 0.50091 0.21897 0.49165 0.20063 0.47248 0.14613 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 O O O O O O O O N N N 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 -0.263142 -0.466841 -0.440826 -0.443035 -0.333154 -0.246244 -0.407946 -0.233032 -0.202260 -0.220609 -0.617609 -0.194447 -0.075542 -0.140338 -0.048655 -0.363708 0.299086 -0.100856 -0.359197 -0.385865 -0.339053 0.204876 -0.138718 0.150000 0.238549 0.288834 0.225959 0.287983 0.198944 0.218904 0.394804 0.376569 0.330446 0.258275 0.231388 0.227136 0.250030 0.258948 0.354571 0.256545 0.280120 0.307723 0.381389 0.00000 9.32608202e-01 -3.82921663e-01 1.41589904e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3705 -0.9733 3.5989 4.4179 -157.1691 -159.8977 -125.0036 -5.0864 16.2542 -6.4944 -9.8123 -12.5409 22.3532 -5.0864 16.2542 -6.4944 -32.8476 32.5764 38.7872 37.2170 -65.9041 121.8992 -7.4607 -7.8718 0.8395 4.1613 -10578.9477 -2516.3692 -848.1633 65.3051 241.5436 -277.6567 -74.6934 118.6254 -48.3816 -2405.7306 -1431.0285 -544.6762 -128.9946 167.3426 -19.1109 0 -1271.3133029 5.323E-9 3.451E-5 -7.2952244,-9.323858,16.6190824,-3.7816121,12.08462,-4.8284409 C01 [X(C13H19N3O8)] 0.9326082 -0.3829217 1.415899 @ 0.000001445 0.000015129 -0.000077091 0.000036776 0.000028054 -0.000001831 -0.000097348 -0.000004566 -0.000014901 -0.000001331 -0.000009092 -0.000008743 -0.000001649 0.000011538 -0.000020479 0.000009207 0.000005346 -0.000026764 -0.000022824 -0.000092736 0.000026273 -0.000007049 -0.000066700 -0.000018833 -0.000066440 -0.000065027 -0.000037303 -0.000022584 -0.000055928 -0.000030222 -0.000057437 0.000027121 -0.000014784 0.000029681 -0.000050599 0.000062776 0.000063351 0.000034490 0.000000123 0.000036200 0.000058238 -0.000039858 0.000004569 0.000003924 0.000033072 -0.000006495 0.000011571 0.000008720 0.000052447 0.000034255 0.000049388 -0.000002484 0.000080453 0.000003984 0.000024926 0.000001167 0.000028464 -0.000027304 -0.000000968 -0.000028832 0.000031101 -0.000027574 -0.000006661 -0.000037176 0.000018679 0.000062911 0.000039995 -0.000095659 0.000030401 0.000034642 0.000173208 -0.000001170 -0.000006362 0.000005648 -0.000010752 -0.000015707 -0.000008627 0.000002256 -0.000017443 -0.000012615 0.000018923 0.000002994 -0.000018637 0.000005235 0.000004087 0.000000024 0.000016034 0.000002230 0.000017472 -0.000002866 -0.000068851 0.000008217 -0.000027595 0.000054934 -0.000016014 0.000024304 0.000002748 -0.000016330 0.000003294 -0.000006641 -0.000001788 -0.000013631 -0.000001548 0.000001599 -0.000001881 0.000008816 0.000002339 0.000007909 -0.000003716 0.000001604 0.000004771 -0.000001419 -0.000002388 -0.000008098 0.000006419 -0.000006784 0.000001339 -0.000010973 -0.000001298 0.000005230 0.000024429 -0.000003528 -0.000013999 0.000010816 0.000017677 0.000009930 0.000000967 -0.000000895 0.000000957 326.1543999999998 AuxInfo=1/0/N:20,21,19,18,16,23,15,22,14,12,13,24,17,11,10,9,4,6,3,2,7,8,5,1/CRV:2.3,4.3,8.3,12.3,13.3,18.1,22.1,23.1/rA:43OOOOO1O1OO1NNNCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s9s12;s3s12;s1s14;s4s15;s5s9s10;s9;s10;s19;s18;s6s10s21;s11s20;s7s8s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s19;s19;s20;s20;s21;s4;s23;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000171198 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H19N3O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1543999999998 0 1 AuxInfo=1/0/N:20,21,19,18,16,23,15,22,14,12,13,24,17,11,10,9,4,6,3,2,7,8,5,1/CRV:2.3,4.3,8.3,12.3,13.3,18.1,22.1,23.1/rA:43OOOOO1O1OO1NNNCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s9s12;s3s12;s1s14;s4s15;s5s9s10;s9;s10;s19;s18;s6s10s21;s11s20;s7s8s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s19;s19;s20;s20;s21;s4;s23;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22607.inp" -scrdir="/scratch/" chk=000171198-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000171198 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 16 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000053 0.076555 0.026455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081979e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2196.6659610492 278 652 278 91 91 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 43 43 43 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 0 326.1543999999998 AuxInfo=1/0/N:20,21,19,18,16,23,15,22,14,12,13,24,17,11,10,9,4,6,3,2,7,8,5,1/CRV:2.3,4.3,8.3,12.3,13.3,18.1,22.1,23.1/rA:43OOOOO1O1OO1NNNCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s9s12;s3s12;s1s14;s4s15;s5s9s10;s9;s10;s19;s18;s6s10s21;s11s20;s7s8s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s19;s19;s20;s20;s21;s4;s23;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584186 0.000000 3.045087 2.649228 0.000000 2.801068 5.718512 4.850254 0.000000 4.145576 2.749516 4.992844 6.229229 0.000000 6.282585 7.057913 8.642500 6.874448 4.702517 0.000000 9.704437 8.521672 10.869715 10.378783 6.499671 5.231017 0.000000 9.553326 7.554976 10.063565 10.560750 5.989719 6.492899 2.322983 0.000000 2.403586 3.452121 4.564500 4.118163 2.337365 4.107885 7.434412 7.463243 0.000000 4.777964 4.817855 6.659335 6.133192 2.351472 2.351250 5.420395 5.797215 2.378813 0.000000 8.528854 6.588121 9.185012 10.132445 4.485382 5.594279 3.616614 2.779640 6.342640 4.492515 0.000000 2.430066 1.447385 2.465311 4.298257 2.908198 6.390982 8.446397 7.816568 2.549560 4.381229 7.037564 0.000000 1.441794 2.507290 3.102041 3.893121 2.724975 5.613337 8.592046 8.295188 1.508892 3.736273 7.154415 1.563515 0.000000 2.405639 2.441209 1.453300 3.806911 4.437149 7.627330 9.843387 9.198902 3.684353 5.788014 8.567562 1.553733 2.441614 0.000000 1.496588 3.652462 2.441827 2.418848 4.953294 7.274153 10.217226 9.907463 3.449177 5.768984 9.223077 2.421968 2.399172 1.540592 0.000000 2.502520 4.594002 3.776402 1.466866 5.552809 7.038271 9.907838 9.794981 3.811917 5.898473 9.472375 3.205132 3.302652 2.561921 1.535398 0.000000 3.687269 3.479228 5.295935 5.456154 1.279152 3.648140 6.351493 6.284693 1.406566 1.396416 4.956847 3.075006 2.464644 4.514267 4.643466 5.018241 0.000000 2.722571 4.738727 5.442792 3.542523 3.614272 3.648513 7.702814 8.105054 1.391187 2.771902 7.155112 3.625862 2.536594 4.444376 3.752831 3.712429 2.453748 0.000000 6.118421 5.467083 7.650369 7.570040 2.795683 2.772544 4.411374 4.745263 3.739597 1.486722 3.134338 5.356969 4.932340 6.864042 7.060195 7.229616 2.468930 4.258440 0.000000 6.846195 5.786467 8.106706 7.987725 3.482528 3.379594 3.080259 3.346283 4.521056 2.508148 2.576541 5.699189 5.651758 7.187237 7.531434 7.499184 3.317522 5.022424 1.543632 0.000000 4.093201 5.792315 6.772389 4.528462 4.133831 2.426572 6.972074 7.740856 2.405925 2.445203 6.855200 4.786391 3.798179 5.731258 5.082925 4.840838 2.855213 1.373566 3.808552 4.552250 0.000000 5.037449 5.901041 7.388235 5.827355 3.697771 1.264422 5.728976 6.585648 2.845366 1.453815 5.575343 5.175934 4.352053 6.392862 6.045171 5.910220 2.525333 2.466408 2.513272 3.308803 1.456369 0.000000 8.283176 6.831923 9.314501 9.547889 4.565036 4.524757 2.418975 2.473327 5.971527 3.893381 1.460327 6.984479 7.013034 8.500690 8.974124 9.009816 4.668751 6.543228 2.563830 1.574032 6.033075 4.696355 0.000000 9.156064 7.556373 10.028938 10.136690 5.623940 5.420135 1.396389 1.250463 6.923360 5.006285 2.411093 7.677490 7.929489 9.117579 9.657674 9.522062 5.724459 7.434455 3.876274 2.499002 6.910212 5.660411 1.525906 0.000000 3.020920 2.121404 3.396210 4.261920 2.949426 5.918753 7.646389 7.083313 2.567499 4.054973 6.633696 1.109021 2.201415 2.204674 2.892101 3.132367 2.948102 3.487134 4.994969 5.086116 4.465283 4.774195 6.420929 6.957150 0.000000 2.091782 2.546446 3.228115 4.815149 2.650962 5.984640 8.962170 8.573132 2.123242 3.983912 7.108263 2.208338 1.105769 3.050082 3.168882 4.296657 2.689950 3.225282 5.018890 5.923731 4.376627 4.761177 7.149732 8.203499 3.038563 0.000000 3.362406 2.953619 2.115008 4.099205 5.073628 8.151272 9.935077 9.197202 4.441076 6.380340 8.885477 2.212851 3.392727 1.109477 2.215445 2.674805 5.180307 5.126443 7.390836 7.497569 6.330626 6.963698 8.784814 9.227117 2.428044 4.083143 0.000000 2.079223 4.395649 2.528406 2.710156 5.866881 8.186545 11.306618 10.984819 4.362623 6.728133 10.224462 3.349882 3.220429 2.199504 1.100833 2.182086 5.591352 4.577438 8.037426 8.585180 5.914078 6.959748 10.018978 10.738412 3.944947 3.762325 2.796178 0.000000 2.845073 4.310383 4.154379 2.130184 4.978192 6.312321 8.860212 8.767889 3.376124 5.189666 8.604336 2.911547 3.186071 2.748471 2.194710 1.112365 4.411623 3.327353 6.451333 6.568764 4.311909 5.227740 8.074713 8.503067 2.474630 4.274923 2.740887 3.108165 0.000000 3.441573 5.105800 3.968519 2.140345 6.416356 8.041185 10.599333 10.377592 4.853844 6.896415 10.243829 3.838302 4.228645 2.868306 2.154848 1.110897 5.991218 4.809022 8.174749 8.323955 5.897418 6.939259 9.803746 10.204907 3.741318 5.176716 2.600505 2.468940 1.803770 0.000000 3.925973 1.003299 3.557147 6.158816 1.880942 6.437345 7.798603 6.855441 3.184929 4.121941 5.668694 1.970210 2.605414 3.286561 4.295700 5.157809 2.841989 4.556863 4.610817 4.996296 5.450473 5.341317 5.969315 6.794947 2.407980 2.485273 3.842040 5.103696 4.750239 5.796256 0.000000 3.537952 2.021517 0.998277 5.613873 4.545890 8.599879 10.505948 9.548653 4.599644 6.467899 8.572908 2.401358 3.184576 1.980357 3.204562 4.499592 5.076955 5.671507 7.301476 7.742062 6.939666 7.368056 8.835914 9.570139 3.370427 3.103803 2.571696 3.454934 4.687105 4.762395 2.912689 0.000000 2.242768 5.033996 5.181004 2.596393 4.437215 4.596708 8.700727 9.076235 2.100128 3.862002 8.204367 3.768754 2.665269 4.200103 3.174896 3.052593 3.398057 1.094556 5.348046 6.074717 2.185557 3.486677 7.609451 8.451283 3.750735 3.428166 4.884551 3.851391 2.953311 4.148450 5.052877 5.592749 0.000000 6.802952 6.485860 8.570147 8.152120 3.770018 2.381734 4.462948 5.215248 4.430751 2.091556 3.536022 6.316679 5.719720 7.790148 7.848162 7.975714 3.301151 4.703940 1.103347 2.181912 3.990538 2.575852 2.829976 4.174224 5.979203 5.762591 8.360756 8.791112 7.226164 8.963455 5.628504 8.256175 5.789102 0.000000 6.159504 5.078051 7.377284 7.959335 2.391027 3.769633 5.012246 4.918214 3.918846 2.097106 2.813050 5.238271 4.858229 6.775752 7.128215 7.513546 2.540628 4.710246 1.102605 2.190536 4.512379 3.367440 2.799988 4.219286 5.051195 4.729079 7.359521 8.060026 6.809138 8.443106 4.132481 6.910367 5.759028 1.812079 0.000000 6.414968 4.981883 7.354674 7.578189 3.051446 4.089696 3.562265 3.216301 4.251519 2.750078 2.811357 4.960657 5.181613 6.425732 6.929722 6.913433 3.105685 4.935552 2.183184 1.106403 4.735695 3.729593 2.195999 2.758633 4.284921 5.520377 6.640800 8.000521 5.959398 7.655498 4.258202 6.964864 5.916423 3.095363 2.538960 0.000000 7.070087 6.431054 8.579386 7.836946 4.226785 2.890970 2.742120 3.651223 4.760053 2.766048 3.494064 6.122505 6.025266 7.526443 7.711829 7.469475 3.773769 4.971646 2.172151 1.105346 4.285584 3.069752 2.202780 2.681453 5.392382 6.443271 7.780521 8.777667 6.493166 8.284664 5.734067 8.323993 5.990403 2.485532 3.093562 1.802565 0.000000 4.722595 6.787177 7.551513 4.617161 5.223934 2.706995 7.483138 8.482801 3.399667 3.435741 7.733393 5.689964 4.684489 6.477214 5.640822 5.206868 3.945326 2.150076 4.689132 5.356886 1.090124 2.186761 6.798566 7.596713 5.343562 5.294944 7.034133 6.384158 4.753256 6.221475 6.502542 7.813806 2.553023 4.701960 5.472346 5.619409 4.919464 0.000000 3.765750 6.488469 5.675256 0.989747 6.937972 7.150085 10.542858 10.832141 4.833598 6.651934 10.616227 5.052786 4.765903 4.560491 3.282877 2.025310 6.109293 4.121755 8.066855 8.362631 4.901610 6.207705 9.929328 10.407574 4.852491 5.735028 4.668150 3.552652 2.472288 2.357449 6.924391 6.446262 3.234678 8.615177 8.553610 7.965902 8.094589 4.826525 0.000000 8.805932 7.662594 10.082298 10.034032 5.202266 4.304439 2.500199 3.258822 6.428496 4.155621 2.114450 7.744722 7.586800 9.268290 9.614852 9.634268 5.150193 6.850940 2.764215 2.179785 6.161762 4.736314 1.107041 2.138989 7.216816 7.682859 9.621500 10.641530 8.722454 10.487353 6.772459 9.633928 7.937876 2.576045 3.108137 3.089556 2.510936 6.824708 10.401968 0.000000 8.208540 6.334185 8.892852 10.023606 4.112691 5.538112 4.470187 3.788161 6.062260 4.269502 1.018618 6.848498 6.820016 8.389895 9.016921 9.406211 4.656115 6.933237 2.924652 2.897634 6.695002 5.437866 2.129383 3.358562 6.594575 6.632415 8.821864 9.968354 8.620157 10.229187 5.361933 8.254354 7.978234 3.283734 2.305146 3.184665 3.904760 7.610220 10.582591 2.523924 0.000000 8.634264 6.337124 8.975338 10.233851 4.602270 6.287087 3.903195 2.418269 6.579843 4.985812 1.021928 6.903053 7.238666 8.385273 9.185918 9.443092 5.236396 7.493417 3.782758 3.032523 7.329139 6.146662 2.109084 2.535024 6.475092 7.222932 8.605520 10.189723 8.562172 10.130487 5.476642 8.318035 8.497467 4.367535 3.412834 2.898634 3.948110 8.246766 10.712679 2.977759 1.728610 0.000000 10.335615 9.062021 11.385261 10.860020 7.232022 6.048442 0.995786 2.406446 8.138845 6.249609 4.344752 8.982208 9.249909 10.321190 10.736697 10.342183 7.110821 8.394584 5.319736 3.907653 7.692429 6.527403 3.287446 1.967733 8.118279 9.679574 10.314268 11.834956 9.264106 10.957745 8.396718 11.031298 9.351007 5.431584 5.908660 4.208753 3.522194 8.166156 10.961444 3.462780 5.269867 4.454189 0.000000 C13H19N3O8 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 0 326.1543999999998 AuxInfo=1/0/N:20,21,19,18,16,23,15,22,14,12,13,24,17,11,10,9,4,6,3,2,7,8,5,1/CRV:2.3,4.3,8.3,12.3,13.3,18.1,22.1,23.1/rA:43OOOOO1O1OO1NNNCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s9s12;s3s12;s1s14;s4s15;s5s9s10;s9;s10;s19;s18;s6s10s21;s11s20;s7s8s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s19;s19;s20;s20;s21;s4;s23;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3873011 0.1129859 0.0995880 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= 16653 NPrTT= 85639 LenC2= 13731 LenP2D= 42669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.35D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1270.73963545444 -1270.15094167279 0.588693781650 -1271.11333529161 -0.962393618815 -1271.22826385910 -0.114928567488 -1271.29809462771 -0.069830768619 -1271.31113777293 -0.013043145216 -1271.31303994129 -0.001902168364 -1271.31320608245 -0.000166141152 -1271.31326845909 -0.000062376640 -1271.31327425724 -0.000005798157 -1271.31332015796 -0.000045900717 -1271.31331956861 0.000000589348 -1271.31332062168 -0.000001053069 -1271.31332081493 -0.000000193248 -1271.31332090114 -0.000000086213 -1271.31332090876 -0.000000007618 -1271.31332090914 -0.000000000376 -1271.31332090911 0.000000000025 -1271.31332090918 -0.000000000067 -1271.31332091 19 1.265727023747e+03 -7.370964253350e+03 2.637257947645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873835. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.37D+02 7.17D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.76D+02 2.39D+00. 129 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 4.59D-01 5.06D-02. 129 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.01D-04 1.19D-03. 97 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 5.56D-08 2.48D-05. 12 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.53D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.25D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 627 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.070 10.769 199.773 -4.176 10.796 137.533 351.763 47.750 406.810 -1.803 26.579 225.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4631.700S 2017-09-25T00:05:07.000+02:00 -18.81996 -18.79965 -18.78870 -18.78024 -18.77707 -18.77617 -18.76555 -18.75527 -14.08980 -14.07802 -13.97850 -10.06776 -10.04483 -10.02565 -10.02022 -9.98592 -9.98030 -9.97946 -9.97878 -9.97784 -9.95891 -9.95042 -9.93110 -9.91244 -1.02645 -1.01408 -0.99126 -0.96690 -0.96026 -0.95344 -0.94648 -0.93194 -0.91230 -0.87708 -0.81758 -0.75145 -0.73912 -0.71786 -0.70531 -0.67304 -0.64796 -0.62973 -0.60888 -0.58342 -0.57394 -0.55236 -0.54141 -0.52344 -0.51231 -0.50548 -0.48954 -0.48524 -0.46943 -0.46448 -0.45450 -0.44458 -0.43902 -0.43251 -0.42392 -0.42062 -0.41901 -0.41707 -0.41269 -0.40166 -0.39938 -0.38292 -0.38010 -0.37540 -0.36743 -0.36446 -0.36003 -0.35428 -0.34462 -0.33797 -0.33174 -0.32352 -0.31618 -0.31404 -0.30492 -0.29079 -0.28397 -0.26640 -0.25617 -0.25415 -0.24813 -0.24282 -0.24213 -0.23309 -0.22674 -0.22422 -0.18349 -0.08899 -0.06042 -0.05661 -0.00148 0.01501 0.02902 0.03727 0.04071 0.04806 0.05105 0.06847 0.07432 0.08770 0.08971 0.09222 0.09998 0.10266 0.10874 0.11430 0.11600 0.12174 0.12469 0.12853 0.13266 0.13551 0.14052 0.14594 0.15609 0.16101 0.16478 0.17031 0.17857 0.18072 0.18708 0.19311 0.19740 0.20032 0.20451 0.21201 0.21518 0.22381 0.23121 0.23662 0.24446 0.24958 0.26282 0.26707 0.27909 0.28614 0.29298 0.29332 0.30433 0.30763 0.31921 0.32190 0.33216 0.33687 0.34224 0.34575 0.34799 0.35749 0.36621 0.37005 0.37401 0.38243 0.38951 0.40088 0.40684 0.41046 0.42107 0.42668 0.43333 0.43785 0.45091 0.45199 0.45808 0.45935 0.46933 0.48160 0.48969 0.50096 0.50762 0.50939 0.52542 0.52834 0.54092 0.55796 0.56976 0.58105 0.59429 0.61228 0.62175 0.62805 0.63431 0.66477 0.67154 0.67666 0.69167 0.70150 0.71207 0.74554 0.75374 0.75980 0.76632 0.78131 0.78800 0.79355 0.79758 0.80568 0.80914 0.81711 0.83127 0.84319 0.84519 0.86312 0.86953 0.88139 0.89654 0.90517 0.91572 0.92482 0.92878 0.94172 0.94586 0.97289 0.98083 0.98695 0.99399 1.01071 1.01859 1.02082 1.02502 1.03316 1.04308 1.07026 1.07693 1.08775 1.09657 1.12209 1.13142 1.14114 1.15121 1.16524 1.17785 1.22436 1.25650 1.28220 1.28689 1.31296 1.33391 1.37432 1.40457 1.42782 1.51179 1.54471 1.60417 1.64075 1.67960 1.69638 1.70705 1.71765 1.77029 1.80467 22.29973 22.37501 22.40771 22.42023 22.48258 22.50913 22.53774 22.54165 22.58508 22.60120 22.61583 22.64793 22.67889 31.45874 31.47904 31.50259 41.45151 41.45259 41.50782 41.52017 41.52817 41.54547 41.54811 41.55708 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 O O O O O O O O N N N 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 -0.263152 -0.466788 -0.440859 -0.443021 -0.333116 -0.246221 -0.407949 -0.233036 -0.202174 -0.220616 -0.617568 -0.194658 -0.075438 -0.140209 -0.048671 -0.363707 0.299098 -0.100929 -0.359156 -0.385902 -0.339039 0.204805 -0.138816 0.150037 0.238555 0.288801 0.225927 0.287976 0.198948 0.218905 0.394821 0.376577 0.330459 0.258289 0.231357 0.227145 0.250053 0.258915 0.354559 0.256556 0.280127 0.307729 0.381388 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 O O O O O O O O N N N C C C C C C C C C C C C C -0.263152 -0.071967 -0.064282 -0.088462 -0.333116 -0.246221 -0.026561 -0.233036 -0.202174 -0.220616 -0.029712 0.043897 0.213363 0.085718 0.239305 0.054146 0.299098 0.229530 0.130490 0.091295 -0.080124 0.204805 0.117740 0.150037 0.00000 -8.72735111e-01 4.84516465e-01 1.42267022e+00 2.23069599e+02 1.07688568e+01 1.99773088e+02 -4.17624616e+00 1.07964711e+01 1.37532649e+02 -11.2520 -2.8343 0.0003 0.0006 0.0008 6.9934 14.9953 21.4626 25.7107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9713 21.1225 25.6405 35.4366 43.4971 59.9912 68.3284 91.5125 97.9063 109.0557 125.5012 156.0445 174.6262 184.0548 191.4700 196.2323 222.2387 259.7920 268.6126 284.0904 295.9863 310.4981 319.6363 336.3702 356.9325 368.7088 371.6005 380.4669 420.1115 446.3939 474.0688 479.9791 490.2018 518.9156 531.7342 546.5441 574.7575 595.6996 605.1466 631.0919 670.4177 685.8257 692.7388 704.2455 707.8985 732.2221 745.5165 775.8039 802.3667 815.9285 819.6006 841.1254 873.5019 907.9113 932.5895 963.0232 971.9430 986.0839 994.3558 1005.6155 1030.5703 1042.7522 1049.8393 1055.2039 1064.2739 1073.4520 1073.7792 1082.2828 1100.5452 1118.6289 1165.3354 1175.6011 1179.1087 1200.5211 1201.3877 1228.2873 1233.7634 1239.1477 1255.9508 1258.1689 1271.0280 1279.6676 1294.2596 1309.0775 1317.2475 1323.3925 1334.8422 1335.9608 1348.0038 1358.5838 1375.8801 1379.9042 1385.2286 1387.8071 1410.8840 1417.1149 1443.1115 1459.7696 1467.0952 1554.2994 1605.4050 1610.6444 1651.8177 1670.5920 2933.5125 2971.7928 2991.5351 2993.7025 2997.4119 3009.1114 3030.3709 3032.6721 3068.2734 3099.9260 3103.9310 3161.8532 3212.4539 3360.0206 3454.5433 3508.8076 3511.3641 3576.6200 3654.2978 6.3700 6.6252 6.2598 6.8895 5.8499 8.1461 5.4959 5.5435 3.3865 5.3805 4.7926 4.5544 5.2350 4.8032 1.7367 4.9533 2.9364 5.1792 1.1675 3.8353 4.6187 3.0011 6.7210 2.8978 4.2551 2.9206 6.7761 4.3480 4.7386 1.7019 5.0134 1.7404 4.4622 1.6684 4.8085 5.1488 5.1336 1.9416 2.1041 4.2337 3.9465 3.8724 1.1984 4.7508 4.5853 5.2387 5.9410 1.4578 3.8041 2.0963 2.5432 3.5448 3.2352 2.9287 3.6389 4.8494 2.1410 2.0484 1.6277 3.0533 4.0481 6.3961 3.1561 3.0918 3.8516 2.7240 3.1627 2.4733 2.6068 1.3280 3.0486 1.6895 1.3470 1.3517 2.1899 1.2849 1.4304 1.2124 1.2275 1.5667 1.5776 1.2468 1.4304 1.4246 1.2430 1.2499 1.3096 1.2876 1.3308 1.7316 1.6766 1.5848 1.6687 1.6881 2.4529 1.4704 1.1685 1.0974 1.0781 7.3603 1.6100 3.2971 7.8660 4.3229 1.0572 1.0853 1.0958 1.0930 1.0628 1.0802 1.0865 1.0577 1.1034 1.0885 1.1065 1.0941 1.0961 1.0649 1.0647 1.0464 1.0628 1.0668 1.0999 0.0008 0.0017 0.0024 0.0051 0.0065 0.0173 0.0151 0.0274 0.0191 0.0377 0.0445 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