Gaussian 09 GINC-KIMIK2072 CBGUSER 000026239 EM64L-G09RevD.01 28-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 230.15469999999988 0 1 AuxInfo=1/0/N:11,9,7,5,6,8,17,14,10,15,16,13,12,18,4,2,3,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s4s15;s14s16;s2s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23837.inp" -scrdir="/scratch/" chk=000026239.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026239 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 16 16 16 14 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 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 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 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 10 12 18 39 18 16 37 38 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 29 30 31 32 33 13 14 15 18 17 34 16 35 17 36 1.4209 1.3707 1.3606 0.981 1.2343 1.4104 1.0113 1.0114 1.5303 1.5313 1.0969 1.0973 1.528 1.0967 1.0962 1.5293 1.0969 1.0974 1.5221 1.0969 1.096 1.5213 1.0959 1.0961 1.0979 1.0959 1.0947 1.0945 1.0946 1.3908 1.3911 1.3949 1.4565 1.3948 1.0857 1.3949 1.0878 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 16 16 37 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 1 1 1 8 8 29 9 9 9 31 31 32 1 1 13 12 12 15 12 12 17 13 13 16 4 4 15 14 14 16 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 39 37 38 38 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 18 18 17 34 34 16 35 35 15 17 17 16 36 36 3 13 13 116.8255 111.8471 120.0189 120.0604 119.9207 113.4242 109.4196 109.0499 109.0213 108.9467 106.7634 111.2244 109.3543 109.0231 109.778 110.2376 107.1279 113.425 109.1664 108.8302 109.4068 109.0696 106.7236 111.6639 108.8115 110.1076 109.2444 109.3195 107.6003 111.3579 109.7588 109.8184 109.4432 109.1006 107.269 108.8614 112.3996 109.1472 107.5832 109.4953 109.311 110.9862 110.2325 111.0256 108.0889 108.3262 108.0759 120.614 118.8329 120.5531 119.7268 121.1283 119.1449 119.725 122.7948 117.4481 119.9979 121.0381 118.9595 120.0161 119.983 120.0008 119.9964 119.3379 120.6642 122.2578 112.3993 125.3429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 39 39 37 37 38 38 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 1 1 14 14 1 1 13 13 12 12 18 18 12 12 15 15 12 12 34 34 13 13 35 35 4 4 15 15 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 12 12 18 18 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 8 29 30 13 14 3 13 15 17 15 17 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 15 18 15 18 17 34 17 34 16 35 16 35 2 3 2 3 16 36 16 36 4 17 4 17 14 36 14 36 149.1615 30.0777 -91.3709 -150.002 29.9983 -0.0206 -179.9607 179.9794 -0.0205 0.0333 -179.9666 -179.0537 59.5363 -57.2898 58.9845 -62.4254 -179.2515 -57.4561 -178.8661 64.3078 176.9549 -60.7717 55.3576 -60.8618 61.4116 177.5409 55.2995 177.573 -66.2977 -178.2954 61.0424 -56.6603 -57.1332 -177.7954 64.5018 60.6502 -60.012 -177.7148 -177.0507 61.6006 -56.0929 60.8094 -60.5393 -178.2328 -55.5874 -176.9361 65.3704 -60.6305 61.421 -179.8811 59.7786 -178.1699 -59.472 177.2801 -60.6684 58.0294 -60.1116 -179.8342 60.4342 61.421 -58.3016 -178.0332 178.5114 58.7888 -60.9428 -179.9926 -0.0037 0.0071 179.996 -179.9973 2.1154 0.003 -177.8843 -0.0136 179.1983 179.9973 -0.7908 149.9485 -29.9893 -30.0625 149.9997 -0.0065 -179.559 177.9923 -1.5602 -179.9899 0.0101 0.7819 -179.2182 179.9999 -0.4536 0.0 179.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9646 LenP2D= 30423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.60D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00320 0.00353 0.00371 0.00380 0.00403 0.00481 0.00485 0.01553 0.01554 0.01854 0.01938 0.01985 0.02150 0.02157 0.02160 0.02167 0.02174 0.02207 0.02217 0.02280 0.03456 0.03488 0.03543 0.03546 0.03565 0.04813 0.04819 0.04837 0.04869 0.04881 0.05416 0.05528 0.05540 0.05627 0.05978 0.08355 0.08401 0.08444 0.08469 0.08507 0.10979 0.12210 0.12251 0.12269 0.12279 0.12302 0.13478 0.15098 0.15999 0.16000 0.16001 0.16002 0.16002 0.16031 0.16162 0.16439 0.20924 0.21903 0.21910 0.21925 0.21991 0.22029 0.22404 0.22904 0.23654 0.24696 0.24996 0.25062 0.25617 0.27747 0.29338 0.29451 0.29529 0.29752 0.30049 0.30495 0.32046 0.33981 0.33989 0.34012 0.34024 0.34040 0.34044 0.34098 0.34113 0.34126 0.34136 0.34235 0.34274 0.34279 0.34307 0.34649 0.35099 0.35139 0.35229 0.36780 0.38855 0.42656 0.43699 0.44599 0.45750 0.45765 0.46420 0.46812 0.48201 0.49961 0.50591 0.51458 0.56100 0.90089 RFO step: Lambda=-3.32361755D-07. 1 2 3 0.00196997 0.00000521 0.00000000 0.00000074 0.00000024 0.00000024 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 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 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 2.79045 2.63388 2.68684 1.87935 2.37003 2.64402 1.91790 1.91824 2.91842 2.92021 2.10014 2.09822 2.91863 2.09947 2.09038 2.92085 2.09857 2.09708 2.89332 2.09280 2.09767 2.91800 2.09701 2.09637 2.09930 2.09818 2.09128 2.08972 2.09097 2.70904 2.68109 2.68240 2.80580 2.65743 2.06591 2.67689 2.06677 2.68958 2.07318 2.07297 1.86968 2.11091 2.10708 2.06519 1.97225 1.91584 1.90530 1.90647 1.90462 1.85570 1.96728 1.90808 1.91903 1.90843 1.89384 1.86430 1.97877 1.90815 1.90469 1.90618 1.90795 1.85394 1.97786 1.91128 1.92401 1.89547 1.88380 1.86794 1.97193 1.90627 1.90420 1.91171 1.91178 1.85422 1.85607 1.90754 1.91476 1.94204 1.94050 1.90232 1.93635 1.94799 1.93590 1.88176 1.87716 1.88190 2.05772 2.15399 2.07132 2.08278 2.12332 2.07691 2.11441 2.09671 2.07206 2.12880 2.05470 2.09966 2.11193 2.11353 2.05772 2.11117 2.08250 2.08952 2.08686 1.94614 2.25008 3.11123 1.01311 -1.07173 -3.06810 0.09248 0.00661 -3.12030 -3.14139 0.00329 -0.00432 3.14036 3.13889 1.01258 -1.02886 1.00612 -1.12018 3.12156 -1.02151 3.13537 1.09393 3.12757 -1.02434 0.99655 -1.01762 1.11366 3.13455 1.00440 3.13567 -1.12662 3.13366 1.01450 -1.03617 -1.02342 3.14060 1.08993 1.00395 -1.11521 3.11730 3.13895 1.00660 -1.01330 1.00658 -1.12576 3.13752 -1.01503 3.13581 1.11591 -1.05013 1.02551 -3.13364 1.07788 -3.12967 -1.00563 3.09720 -1.11034 1.01370 -1.04207 -3.14112 1.04315 1.08722 -1.01183 -3.11075 3.11443 1.01538 -1.08354 -3.10395 0.05793 0.01957 -3.10174 3.11214 -0.02505 -0.01032 3.13568 -0.01520 3.13386 3.10666 -0.02747 -3.01449 0.14352 0.14732 -2.97785 -0.00399 3.14045 3.13326 -0.00549 -3.13762 0.00098 -0.00368 3.13492 -3.13588 0.00286 0.00871 -3.13574 0.00004 -0.00014 0.00026 -0.00003 -0.00016 0.00012 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00007 -0.00001 -0.00003 -0.00003 -0.00006 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00006 0.00007 -0.00001 0.00006 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00043 -0.00010 0.00041 -0.00010 -0.00009 0.00020 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00002 -0.00010 0.00002 -0.00008 -0.00002 -0.00005 -0.00004 -0.00015 -0.00012 -0.00003 -0.00001 -0.00003 -0.00007 0.00001 0.00008 -0.00027 0.00011 -0.00006 -0.00009 -0.00003 -0.00008 -0.00002 0.00011 -0.00003 -0.00009 -0.00002 0.00010 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00005 -0.00012 0.00002 0.00006 0.00013 0.00007 -0.00001 -0.00005 0.00000 -0.00004 0.00003 -0.00005 -0.00004 -0.00001 -0.00002 0.00014 -0.00002 -0.00005 0.00003 0.00002 -0.00003 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-0.00013 -0.00001 -0.00016 0.00017 -0.00011 0.00010 -0.00018 -0.00007 0.00008 0.00021 0.00036 -0.00002 -0.00020 0.00030 0.00003 -0.00012 0.00009 -0.00001 -0.00003 0.00011 0.00002 0.00000 -0.00001 0.00012 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00008 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00005 0.00002 0.00013 0.00005 0.00004 0.00002 -0.00005 -0.00005 -0.00002 -0.00008 0.00005 -0.00015 -0.00011 0.00026 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00007 -0.00003 0.00002 0.00001 0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00012 -0.00003 -0.00003 0.00010 -0.00003 0.00012 -0.00005 0.00002 0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00020 -0.00016 -0.00013 0.00010 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00011 0.00007 -0.00008 -0.00012 0.00019 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00008 -0.00008 -0.00008 0.00016 -0.00029 0.00018 0.00010 0.00036 0.00042 0.00037 0.00018 0.00033 0.00005 0.00037 0.00007 0.00016 -0.00005 0.00005 -0.00019 -0.00014 -0.00019 -0.00018 -0.00013 -0.00018 -0.00021 -0.00016 -0.00021 -0.00012 -0.00014 -0.00013 -0.00015 -0.00018 -0.00016 -0.00007 -0.00009 -0.00008 0.00013 0.00010 -0.00001 0.00005 0.00002 -0.00009 0.00012 0.00009 -0.00002 0.00024 0.00028 0.00018 0.00027 0.00031 0.00021 0.00026 0.00031 0.00021 0.00005 0.00020 0.00021 0.00001 0.00016 0.00017 0.00019 0.00034 0.00035 -0.00023 -0.00023 -0.00021 -0.00025 -0.00025 -0.00023 -0.00021 -0.00021 -0.00019 0.00034 0.00048 0.00020 0.00033 -0.00022 -0.00003 -0.00007 0.00012 -0.00013 -0.00007 -0.00027 -0.00020 0.00137 0.00173 0.00151 0.00187 -0.00012 -0.00013 -0.00031 -0.00031 0.00003 -0.00006 -0.00003 -0.00013 0.00010 0.00010 0.00019 0.00019 0.00041 -0.00030 0.00071 -0.00007 -0.00021 0.00029 -0.00003 -0.00003 0.00010 0.00005 -0.00003 -0.00004 0.00011 -0.00004 -0.00006 -0.00003 -0.00004 -0.00003 -0.00009 -0.00002 -0.00009 0.00007 -0.00006 -0.00006 -0.00012 -0.00014 -0.00003 0.00002 -0.00004 -0.00006 -0.00004 0.00010 -0.00014 0.00016 -0.00002 -0.00007 -0.00008 -0.00012 -0.00004 0.00003 0.00003 -0.00023 -0.00013 0.00036 -0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00007 -0.00009 -0.00008 -0.00010 0.00003 0.00008 0.00017 0.00009 -0.00003 -0.00004 -0.00001 -0.00005 0.00005 -0.00017 -0.00007 -0.00004 0.00008 0.00012 0.00010 -0.00010 0.00005 0.00005 -0.00005 -0.00006 0.00012 -0.00024 -0.00009 -0.00030 -0.00008 0.00029 0.00038 0.00004 -0.00001 0.00001 -0.00005 0.00007 -0.00005 -0.00007 -0.00006 0.00013 -0.00006 -0.00022 0.00026 -0.00007 0.00041 -0.00034 -0.00011 0.00019 -0.00008 -0.00007 -0.00014 0.00021 -0.00011 -0.00007 0.00019 -0.00029 0.00013 0.00016 -0.00237 -0.00210 -0.00232 0.00266 0.00275 0.00087 0.00039 0.00001 0.00040 -0.00044 -0.00006 -0.00013 -0.00006 -0.00016 -0.00011 -0.00004 -0.00014 -0.00017 -0.00010 -0.00020 0.00010 0.00012 0.00014 0.00010 0.00011 0.00013 0.00017 0.00019 0.00021 -0.00032 -0.00025 -0.00031 -0.00046 -0.00039 -0.00045 -0.00019 -0.00013 -0.00018 0.00016 0.00025 0.00005 0.00015 0.00024 0.00004 0.00013 0.00023 0.00002 -0.00050 -0.00079 -0.00015 -0.00064 -0.00093 -0.00029 -0.00042 -0.00071 -0.00007 -0.00025 -0.00020 -0.00013 -0.00029 -0.00025 -0.00018 -0.00020 -0.00016 -0.00009 0.00073 0.00154 0.00064 0.00146 -0.00052 -0.00029 -0.00043 -0.00020 -0.00035 -0.00022 -0.00115 -0.00101 0.00222 0.00169 0.00304 0.00250 -0.00010 -0.00025 -0.00032 -0.00047 0.00020 -0.00017 0.00007 -0.00031 0.00003 0.00018 0.00040 0.00055 2.79086 2.63358 2.68755 1.87928 2.36983 2.64431 1.91787 1.91820 2.91852 2.92026 2.10011 2.09818 2.91874 2.09943 2.09032 2.92082 2.09854 2.09705 2.89323 2.09278 2.09759 2.91806 2.09695 2.09632 2.09919 2.09803 2.09124 2.08973 2.09093 2.70899 2.68105 2.68250 2.80566 2.65759 2.06589 2.67682 2.06669 2.68946 2.07314 2.07300 1.86971 2.11068 2.10695 2.06554 1.97224 1.91584 1.90524 1.90646 1.90462 1.85577 1.96719 1.90800 1.91893 1.90846 1.89392 1.86447 1.97885 1.90812 1.90466 1.90617 1.90790 1.85399 1.97769 1.91121 1.92396 1.89555 1.88392 1.86804 1.97182 1.90632 1.90426 1.91167 1.91172 1.85434 1.85584 1.90745 1.91446 1.94196 1.94079 1.90270 1.93639 1.94797 1.93591 1.88171 1.87723 1.88184 2.05765 2.15393 2.07146 2.08272 2.12310 2.07717 2.11434 2.09712 2.07172 2.12869 2.05489 2.09958 2.11186 2.11339 2.05794 2.11105 2.08242 2.08970 2.08657 1.94627 2.25024 3.10885 1.01101 -1.07406 -3.06544 0.09524 0.00748 -3.11991 -3.14138 0.00369 -0.00476 3.14030 3.13875 1.01253 -1.02902 1.00601 -1.12022 3.12142 -1.02168 3.13528 1.09373 3.12767 -1.02422 0.99669 -1.01752 1.11377 3.13468 1.00457 3.13586 -1.12641 3.13334 1.01425 -1.03649 -1.02388 3.14021 1.08948 1.00376 -1.11534 3.11712 3.13910 1.00686 -1.01325 1.00673 -1.12552 3.13756 -1.01490 3.13604 1.11593 -1.05063 1.02472 -3.13379 1.07724 -3.13060 -1.00593 3.09678 -1.11105 1.01362 -1.04232 -3.14132 1.04301 1.08693 -1.01207 -3.11093 3.11423 1.01522 -1.08363 -3.10322 0.05947 0.02021 -3.10028 3.11162 -0.02535 -0.01075 3.13547 -0.01555 3.13364 3.10551 -0.02849 -3.01227 0.14521 0.15035 -2.97535 -0.00409 3.14019 3.13294 -0.00596 -3.13742 0.00081 -0.00361 3.13462 -3.13585 0.00304 0.00911 -3.13519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000031 0.007979 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.046062e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 10 12 18 39 18 16 37 38 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 29 30 31 32 33 13 14 15 18 17 34 16 35 17 36 1.4766 1.3938 1.4218 0.9945 1.2542 1.3992 1.0149 1.0151 1.5444 1.5453 1.1113 1.1103 1.5445 1.111 1.1062 1.5456 1.1105 1.1097 1.5311 1.1075 1.11 1.5441 1.1097 1.1094 1.1109 1.1103 1.1067 1.1058 1.1065 1.4336 1.4188 1.4195 1.4848 1.4063 1.0932 1.4166 1.0937 1.4233 1.0971 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 10 18 16 16 37 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 1 1 1 8 8 29 9 9 9 31 31 32 1 1 13 12 12 15 12 12 17 13 13 16 4 4 15 14 14 16 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 39 37 38 38 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 18 18 17 34 34 16 35 35 15 17 17 16 36 36 3 13 13 118.7725 107.1247 120.9462 120.7269 118.3265 113.0017 109.7694 109.1654 109.2329 109.1266 106.3237 112.7171 109.3249 109.9521 109.345 108.5091 106.8165 113.3749 109.3291 109.1309 109.2163 109.3176 106.2231 113.3229 109.5081 110.2374 108.6027 107.9337 107.0251 112.9831 109.2214 109.1029 109.5331 109.5369 106.2387 106.3451 109.2938 109.7078 111.2706 111.1825 108.9949 110.9449 111.6114 110.9189 107.8167 107.5536 107.8248 117.8986 123.4145 118.6781 119.3345 121.6573 118.9982 121.1468 120.1325 118.7202 121.9714 117.7255 120.3017 121.0045 121.0964 117.8989 120.9609 119.3184 119.7204 119.568 111.5056 128.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 12 12 10 10 39 39 37 37 38 38 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 1 1 14 14 1 1 13 13 12 12 18 18 12 12 15 15 12 12 34 34 13 13 35 35 4 4 15 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 12 12 18 18 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 8 29 30 13 14 3 13 15 17 15 17 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 15 18 15 18 17 34 17 34 16 35 16 35 2 3 2 3 16 36 16 36 4 17 4 17 14 36 14 178.2601 58.0471 -61.4058 -175.7894 5.299 0.3786 -178.7799 -179.9884 0.1883 -0.2475 179.9292 179.8449 58.0168 -58.9494 57.6466 -64.1815 178.8523 -58.5282 179.6437 62.6776 179.1967 -58.6904 57.098 -58.3051 63.8078 179.5963 57.5479 179.6608 -64.5508 179.5455 58.1266 -59.3684 -58.6377 179.9434 62.4484 57.5219 -63.897 178.6081 179.8483 57.6741 -58.0578 57.6727 -64.5016 179.7666 -58.157 179.6687 63.9369 -60.168 58.7574 -179.5442 61.7578 -179.3168 -57.6184 177.4567 -63.6179 58.0805 -59.7062 -179.9729 59.7679 62.2931 -57.9735 -178.2327 178.4436 58.177 -62.0822 -177.8433 3.3189 1.1212 -177.7166 178.3124 -1.4354 -0.5912 179.6609 -0.8707 179.557 177.9983 -1.574 -172.7176 8.2232 8.4407 -170.6184 -0.2288 179.9343 179.5225 -0.3143 -179.7725 0.0563 -0.2109 179.6178 -179.6724 0.1637 0.499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 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10.471160 8.350075 13.950518 4.782390 6.094554 3.540529 7.351935 2.205684 8.652852 1.105831 10.012390 10.372832 11.074261 11.708772 12.635949 12.318062 9.556855 4.942667 4.936327 6.264493 6.272182 3.818626 3.822988 7.455339 7.483533 2.530636 2.531809 8.819693 9.532581 1.787857 0.000000 7.724909 8.926640 6.921244 12.577560 4.283640 5.306312 2.842086 6.710532 2.197447 7.837462 1.106493 8.835401 9.022496 9.979183 10.305623 11.309687 11.135327 8.110250 4.816025 4.471668 5.484991 5.203652 3.161697 2.619491 6.836474 7.084524 3.108052 2.546842 8.002157 8.804336 1.785395 1.787817 0.000000 2.743917 5.848666 5.156811 4.612008 6.439075 4.968660 7.498004 4.077672 8.928632 2.555169 10.049581 2.182961 3.450492 1.093232 3.902959 3.441606 2.156432 4.724651 6.714034 6.760461 4.901947 4.960509 7.461129 7.490996 4.567787 4.465390 9.130207 9.156904 2.361325 2.284442 10.061674 11.037580 10.087866 0.000000 4.577614 2.265428 3.915804 2.701151 8.449693 7.122546 8.957970 6.974419 10.364665 5.888947 11.080616 3.440770 2.157671 3.903363 1.093687 2.183150 3.433509 2.668798 9.277616 8.495039 7.312967 6.296661 9.121252 8.312796 7.036183 7.939008 11.050146 10.392757 6.084628 6.146223 11.253341 12.099078 10.607172 4.996488 0.000000 4.638807 6.060798 6.293991 2.700961 8.711378 7.193420 9.626666 6.457542 11.113903 4.928887 12.114984 3.446771 3.931627 2.166102 3.431818 2.185746 1.097080 5.415395 9.089755 9.011136 7.070649 6.967353 9.543869 9.456440 6.857525 6.926723 11.414647 11.343126 4.692629 4.662738 12.090230 13.148307 12.024490 2.468790 4.350090 0.000000 6.254945 5.927885 7.018729 1.014909 10.485085 8.972573 11.230695 8.431851 12.735189 6.960238 13.594770 4.871828 4.583752 4.076992 3.372226 2.109053 2.678879 5.866719 11.033780 10.712541 8.900247 8.499995 11.183053 10.853645 8.716177 9.075628 13.192212 12.914786 6.816809 6.817968 13.597049 14.652665 13.328912 4.771166 3.712693 2.491083 0.000000 6.235502 4.740000 6.286333 1.015087 10.397662 8.948676 11.005652 8.593869 12.478297 7.251717 13.235436 4.868827 4.083140 4.564678 2.669429 2.106985 3.378086 5.050657 11.094989 10.540836 8.977314 8.286463 11.039850 10.470734 8.771547 9.400615 13.066080 12.588991 7.243206 7.272509 13.305161 14.284802 12.836734 5.505712 2.489388 3.712548 1.743018 0.000000 4.761902 0.994509 2.337757 5.908686 7.240837 6.351504 7.438116 6.646724 8.593570 6.222514 9.127575 4.486650 3.246481 5.693495 3.689131 5.104256 5.945214 1.960439 8.272604 7.053819 6.821262 5.287795 7.853991 6.549875 6.452123 7.753684 9.477514 8.427740 6.691026 6.772590 9.505686 10.038742 8.455266 6.644741 3.222675 7.021158 6.910614 5.670447 0.000000 0.7805822 0.1441441 0.1268261 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9406 LenP2D= 29493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -824.991004758777 -825.144672828286 -0.153668069509 -825.264198124945 -0.119525296659 -824.205065740251 1.059132384694 -825.330079529072 -1.125013788821 -825.429809079359 -0.099729550288 -825.434968728865 -0.005159649506 -825.435590884519 -0.000622155654 -825.435781994953 -0.000191110433 -825.435791001928 -0.000009006976 -825.435824701132 -0.000033699204 -825.435823648515 0.000001052617 -825.435825152627 -0.000001504111 -825.435825172419 -0.000000019792 -825.435825209064 -0.000000036644 -825.435825211748 -0.000000002685 -825.435825211857 -0.000000000108 -825.435825211904 -0.000000000047 -825.435825211896 0.000000000008 -825.435825212 19 8.225256834935e+02 -4.522582951427e+03 1.576720242388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.89883542e-01 -2.68485000e-01 -1.21726964e+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 8 8 8 7 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 0.012134909 0.022385817 0.013583116 -0.010264257 0.026498688 -0.023238009 0.022015704 0.000168189 0.025404018 0.008115048 -0.002971573 0.004490355 0.000093837 0.003210384 -0.002662772 0.007136068 -0.000830491 0.001627561 -0.000916267 -0.004413487 0.003996940 -0.003098996 0.008292255 0.004036758 -0.004174142 0.001517522 -0.001728197 0.017772524 -0.024397048 -0.001589162 0.006204124 0.001245135 -0.000382045 0.004759817 -0.020088880 0.005336552 -0.003538348 0.015485791 -0.000933438 -0.019237457 -0.007840328 -0.010603238 -0.006061986 0.006400559 -0.002162248 -0.030475289 0.013271668 -0.015639541 0.002560642 -0.015005501 -0.000406347 -0.001728850 -0.016074162 0.004220115 0.003910299 -0.007700073 -0.002247414 0.001936639 -0.000385658 0.007854007 -0.002527221 -0.000094122 -0.008822646 -0.004460972 0.003930423 0.002923406 -0.001582793 0.000691489 -0.008270179 -0.003383758 0.007048475 0.002017175 0.001424699 -0.000927556 0.006686940 0.001910142 -0.007414707 -0.002502769 0.003448326 -0.007455342 -0.001696501 0.001099777 -0.001671741 0.007957247 -0.005776333 0.000504172 -0.007125926 -0.004581969 -0.009186568 0.001869049 -0.001098102 0.001164773 -0.007242203 0.007750919 0.002849110 -0.000385167 -0.002843776 0.006407776 0.002022462 0.004512154 -0.003412504 0.001755991 0.003005002 0.004779690 0.000677202 -0.004734620 -0.003333381 -0.002766151 -0.003274158 -0.000089653 -0.001728240 -0.002602181 0.002296168 -0.001319898 0.006570846 0.005144691 0.006993196 0.030475289 0.008801663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.455562890033 -825.455767733561 -0.000204843527 -825.455766287289 0.000001446271 -825.455768690537 -0.000002403247 -825.455804208081 -0.000035517544 -825.455803432848 0.000000775234 -825.455804497023 -0.000001064175 -825.455804489651 0.000000007371 -825.455804525954 -0.000000036302 -825.455804527848 -0.000000001894 -825.455804527908 -0.000000000060 -825.455804527925 -0.000000000016 -825.455804528 12 8.213237143408e+02 -4.448916212286e+03 1.540742019071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791001 -18.781726 -18.747564 -14.006353 -10.022341 -9.963605 -9.950448 -9.948497 -9.921778 -9.911166 -9.908369 -9.903675 -9.889582 -9.878444 -9.875480 -9.874147 -9.872686 -9.870995 -0.995879 -0.962011 -0.913834 -0.840075 -0.768826 -0.720993 -0.700973 -0.695647 -0.665312 -0.645695 -0.603018 -0.595255 -0.563543 -0.536162 -0.527427 -0.506159 -0.500297 -0.484803 -0.476518 -0.465074 -0.423038 -0.418557 -0.408653 -0.406602 -0.395000 -0.388665 -0.382517 -0.379254 -0.369114 -0.362182 -0.356930 -0.342808 -0.336269 -0.329830 -0.325164 -0.319953 -0.316198 -0.301357 -0.295592 -0.284608 -0.279702 -0.268809 -0.266864 -0.260505 -0.256931 -0.254604 -0.235185 -0.230029 -0.210259 -0.162089 -0.076357 -0.016860 0.018517 0.050445 0.053612 0.065160 0.089131 0.094359 0.100199 0.102811 0.108978 0.120211 0.120925 0.125285 0.145599 0.149640 0.153625 0.155908 0.159760 0.161690 0.166428 0.174045 0.180496 0.180767 0.185557 0.187543 0.190699 0.202308 0.208300 0.212293 0.219982 0.226149 0.231406 0.235846 0.247707 0.255619 0.260289 0.265168 0.269440 0.270961 0.275400 0.287690 0.294742 0.298470 0.301199 0.306076 0.314334 0.321453 0.324908 0.332063 0.342217 0.347189 0.357165 0.361841 0.369839 0.372468 0.375340 0.380875 0.382276 0.402906 0.408708 0.410821 0.416517 0.431007 0.436142 0.439013 0.445058 0.452598 0.454198 0.464512 0.473759 0.482830 0.499570 0.502397 0.517500 0.528057 0.538546 0.539975 0.544553 0.572063 0.608524 0.625884 0.638387 0.651278 0.661454 0.668906 0.676793 0.705313 0.729030 0.754818 0.784043 0.787722 0.805478 0.825583 0.840487 0.857696 0.864599 0.878929 0.890566 0.910662 0.938733 0.950403 0.950752 0.964178 0.982605 1.002266 1.011650 1.014296 1.031155 1.037924 1.074731 1.091926 1.095037 1.100799 1.108328 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0.24946 1.17465 0.81384 0.80304 0.26037 0.85951 0.82988 0.74621 0.10350 0.13594 0.17773 0.51392 0.30956 0.51338 0.29547 0.51369 0.31244 0.50892 0.23285 0.51363 0.30293 0.51288 0.28927 0.51122 0.27047 0.51128 0.30159 0.51429 0.29444 0.51415 0.29018 0.51364 0.28245 0.51535 0.27488 0.51104 0.28048 0.51157 0.27552 0.51086 0.27739 0.51712 0.23323 0.51044 0.21433 0.51510 0.26632 0.49613 0.19979 0.49513 0.19622 0.47411 0.14902 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 O O O N 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 -0.232327 -0.460854 -0.234091 -0.711753 -0.360580 -0.366091 -0.355090 -0.416532 -0.355911 -0.316674 -0.697361 0.225636 0.149152 -0.317153 -0.517800 0.557470 -0.438696 0.095327 0.176526 0.191157 0.173868 0.258227 0.183439 0.197845 0.218302 0.187128 0.191279 0.195670 0.203911 0.209770 0.208484 0.212917 0.211750 0.249645 0.275227 0.218576 0.304080 0.308657 0.376873 0.00000 -1.38502587e+00 -7.48769991e-01 -4.95522006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5204 -1.9032 -1.2595 4.1954 -84.6173 -95.4749 -111.1001 -2.0521 6.5648 3.3742 12.4468 1.5892 -14.0360 -2.0521 6.5648 3.3742 -261.2850 11.9075 45.5178 -40.6848 -5.9860 -30.6855 -9.6642 -3.3504 19.1559 -5.6017 -8226.8065 -1304.8279 -383.5241 -23.5376 392.3183 26.8145 -0.4096 20.0913 -57.9003 -1764.6213 -1669.3413 -306.4930 25.2667 28.9612 24.2727 0 -825.4558045 7.873E-9 6.75E-5 9.253883,1.1815374,-10.4354203,-1.5256749,4.8807858,2.5086629 C01 [X(C14H21N1O3)] -1.3850259 -0.74877 -0.495522 @ -0.000155591 0.000039092 0.000000831 -0.000070880 0.000241467 0.000102046 -0.000160504 0.000016178 0.000018193 -0.000200620 0.000050603 -0.000046018 0.000027243 -0.000015339 0.000032513 -0.000063189 0.000043354 -0.000062580 0.000012701 0.000019066 -0.000022880 -0.000014969 -0.000067823 0.000039748 -0.000008984 -0.000043511 0.000048597 0.000007693 -0.000104880 -0.000034939 -0.000016782 0.000027191 -0.000034791 0.000078890 0.000034921 0.000053898 0.000038596 0.000011901 0.000052791 0.000162655 -0.000001122 0.000017247 -0.000065285 0.000020761 -0.000026452 0.000213827 -0.000067253 0.000065226 -0.000160989 0.000029363 -0.000024008 0.000275453 -0.000278243 -0.000147420 -0.000007513 0.000011017 -0.000006446 -0.000006232 0.000002526 -0.000014515 0.000012445 -0.000003179 0.000014770 0.000021848 -0.000011560 0.000009261 0.000002096 -0.000002242 0.000011139 0.000007846 -0.000006097 0.000004122 0.000005672 0.000013948 -0.000015260 -0.000006071 0.000031130 -0.000013476 -0.000006706 0.000022417 -0.000014061 0.000002953 0.000007731 -0.000021818 0.000032068 0.000018562 0.000018165 0.000003382 0.000049621 -0.000002807 0.000008139 0.000000918 0.000011389 0.000002930 0.000004828 -0.000000023 0.000006775 -0.000008719 0.000004129 -0.000051977 -0.000008559 -0.000012451 -0.000011819 -0.000033625 -0.000002454 0.000028265 -0.000000810 -0.000007340 0.000044032 -0.000025564 0.000008184 0.000042571 -0.000001918 0.000012480 -0.000029968 -0.000016146 -0.000014988 230.15469999999988 AuxInfo=1/0/N:11,9,7,5,6,8,17,14,10,15,16,13,12,18,4,2,3,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s4s15;s14s16;s2s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000026239 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:11,9,7,5,6,8,17,14,10,15,16,13,12,18,4,2,3,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s4s15;s14s16;s2s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1677.inp" -scrdir="/scratch/" chk=000026239-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026239 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 16 16 16 14 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 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 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 2 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 (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| 0.000276 0.000085 0.101394 0.027540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.579628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.3946934926 222 516 222 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 230.15469999999988 AuxInfo=1/0/N:11,9,7,5,6,8,17,14,10,15,16,13,12,18,4,2,3,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s4s15;s14s16;s2s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.261776 0.000000 2.747143 2.313945 0.000000 5.663918 4.930546 6.138256 0.000000 4.335720 7.294080 4.990020 9.888504 0.000000 2.926399 6.234857 4.027452 8.402513 1.544361 0.000000 5.314833 7.630007 5.375661 10.580541 1.545308 2.576457 0.000000 2.407735 6.371656 4.349890 7.950655 2.571519 1.544473 3.954629 0.000000 6.717610 8.888988 6.640997 12.071530 2.583070 3.961815 1.545646 5.154564 0.000000 1.476644 5.737037 4.105455 6.541560 3.944368 2.569443 5.145825 1.531079 6.491685 0.000000 7.819144 9.517283 7.394623 12.897493 3.961394 5.152685 2.576277 6.495645 1.544139 7.722051 0.000000 1.393792 3.748316 3.038957 4.271446 5.678078 4.219398 6.546875 3.726592 7.995789 2.470713 9.005042 0.000000 2.422314 2.402888 2.473293 3.757904 6.404757 5.040800 7.067661 4.816825 8.493315 3.775415 9.359556 1.433563 0.000000 2.476593 4.849778 4.445683 3.743291 6.600820 5.097517 7.550432 4.388392 9.015262 2.890219 10.061143 1.418769 2.453588 0.000000 3.718841 2.701939 3.694633 2.450734 7.796587 6.397126 8.423611 6.123663 9.868220 4.932922 10.679880 2.462479 1.419465 2.809935 0.000000 4.264940 4.114911 4.933785 1.399153 8.502242 7.020080 9.235025 6.560242 10.719101 5.172546 11.592269 2.872297 2.480092 2.462223 1.416551 0.000000 3.753761 4.995648 5.213292 2.457703 7.948426 6.433761 8.819249 5.790201 10.306798 4.296342 11.283578 2.460560 2.834624 1.406251 2.432908 1.423264 0.000000 2.866082 1.421814 1.254166 4.951858 6.024907 4.879325 6.492253 4.967463 7.820758 4.338435 8.577380 2.548306 1.484764 3.829326 2.502564 3.820697 4.318425 0.000000 4.947025 8.267192 5.983699 10.512810 1.111348 2.186592 2.180483 2.804026 2.814850 4.237973 4.251970 6.290481 7.178239 7.043046 8.546706 9.124324 8.425291 6.950902 0.000000 4.468406 7.177112 4.881610 10.073695 1.110328 2.178020 2.178345 2.801092 2.806841 4.227275 4.247447 5.842205 6.477056 6.858985 7.894804 8.683277 8.201071 5.971672 1.778079 0.000000 3.312294 6.639638 4.564582 8.392268 2.180582 1.110992 2.805753 2.180940 4.253310 2.808061 5.271747 4.413160 5.293638 5.106758 6.550859 7.050372 6.392933 5.289946 2.544092 3.095276 0.000000 2.540719 5.228906 2.988434 7.837613 2.185081 1.106181 2.820951 2.166507 4.258645 2.784286 5.283602 3.746933 4.299570 4.847642 5.678464 6.471484 6.093680 3.923731 3.103057 2.531284 1.780177 0.000000 5.544822 7.975245 5.799344 10.582836 2.181114 2.811187 1.110518 4.247420 2.179949 5.274822 2.801209 6.682519 7.260477 7.565121 8.551615 9.268234 8.798620 6.816933 2.534210 3.095237 2.582536 3.155364 0.000000 5.111207 6.829475 4.644454 10.134404 2.177955 2.795243 1.109726 4.237129 2.180673 5.255684 2.806296 6.250521 6.556586 7.381871 7.888398 8.822086 8.571690 5.804979 3.094599 2.533789 3.116589 2.584271 1.775764 0.000000 2.644157 6.246381 4.234624 8.183931 2.802179 2.180422 4.244988 1.107460 5.272215 2.156961 6.676760 3.976646 4.919123 4.769726 6.254203 6.797398 6.134681 4.911396 3.126252 2.574183 3.096141 2.521659 4.783401 4.435726 0.000000 3.368989 7.457362 5.458050 8.687806 2.824367 2.191726 4.263224 1.110041 5.300736 2.150125 6.700489 4.583364 5.787944 4.999110 7.033008 7.322297 6.399027 6.047714 2.600189 3.154788 2.539170 3.092906 4.452733 4.790715 1.782843 0.000000 7.127028 9.702270 7.415095 12.589275 2.809161 4.253223 2.179397 5.273231 1.109687 6.674220 2.182109 8.441920 9.090695 9.344922 10.471319 11.219923 10.680180 8.553542 2.583820 3.125465 4.452926 4.794178 2.536525 3.094986 5.448166 5.183977 0.000000 6.797296 8.784374 6.551666 12.215175 2.810163 4.244718 2.177611 5.268988 1.109352 6.662157 2.181908 8.105779 8.539739 9.198948 9.937459 10.855004 10.495329 7.771310 3.139936 2.576770 4.782989 4.440094 3.093385 2.531838 5.150938 5.481752 1.774981 0.000000 2.120991 6.157396 4.630882 6.481357 4.275304 2.835495 5.307660 2.193713 6.718699 1.110903 7.847424 2.749401 4.076215 2.851333 5.093252 5.167078 4.181823 4.779917 4.476180 4.801465 2.618675 3.141031 5.201142 5.472187 3.094899 2.528848 6.849998 7.060030 0.000000 2.125802 6.212402 4.806701 6.498624 4.759377 3.534196 6.082891 2.192148 7.341039 1.110307 8.649030 2.779028 4.139378 2.832964 5.142579 5.187862 4.173284 4.882847 4.919128 4.908714 3.827575 3.801593 6.262718 6.244657 2.496669 2.490464 7.445127 7.433931 1.808265 0.000000 8.016539 9.834143 7.746162 12.940878 4.282255 5.311710 2.842074 6.712868 2.197900 7.846336 1.106656 9.144566 9.546459 10.112695 10.821986 11.660101 11.308574 8.864728 4.471055 4.810514 5.196065 5.508845 2.613562 3.168111 7.063774 6.854650 2.548810 3.108203 7.814641 8.812648 0.000000 8.791378 10.471160 8.350075 13.950517 4.782389 6.094553 3.540529 7.351935 2.205684 8.652852 1.105830 10.012390 10.372832 11.074261 11.708771 12.635949 12.318062 9.556855 4.942667 4.936326 6.264493 6.272182 3.818625 3.822987 7.455339 7.483532 2.530635 2.531809 8.819692 9.532581 1.787857 0.000000 7.724909 8.926640 6.921244 12.577559 4.283640 5.306312 2.842086 6.710532 2.197448 7.837462 1.106494 8.835400 9.022496 9.979182 10.305622 11.309686 11.135327 8.110249 4.816024 4.471668 5.484990 5.203651 3.161697 2.619490 6.836474 7.084524 3.108052 2.546843 8.002157 8.804335 1.785395 1.787818 0.000000 2.743916 5.848666 5.156811 4.612008 6.439074 4.968659 7.498003 4.077671 8.928631 2.555169 10.049581 2.182960 3.450491 1.093232 3.902959 3.441607 2.156432 4.724650 6.714034 6.760460 4.901947 4.960509 7.461128 7.490996 4.567786 4.465390 9.130206 9.156903 2.361325 2.284442 10.061673 11.037579 10.087866 0.000000 4.577615 2.265429 3.915804 2.701151 8.449693 7.122547 8.957970 6.974419 10.364665 5.888947 11.080617 3.440769 2.157671 3.903363 1.093686 2.183149 3.433509 2.668799 9.277616 8.495039 7.312967 6.296661 9.121252 8.312797 7.036184 7.939008 11.050145 10.392758 6.084628 6.146223 11.253341 12.099078 10.607172 4.996488 0.000000 4.638807 6.060798 6.293991 2.700961 8.711378 7.193421 9.626666 6.457541 11.113902 4.928886 12.114984 3.446771 3.931626 2.166103 3.431818 2.185746 1.097080 5.415394 9.089755 9.011136 7.070649 6.967354 9.543869 9.456441 6.857524 6.926723 11.414647 11.343126 4.692629 4.662739 12.090231 13.148307 12.024490 2.468791 4.350089 0.000000 6.254945 5.927885 7.018728 1.014909 10.485085 8.972574 11.230695 8.431851 12.735189 6.960238 13.594771 4.871827 4.583752 4.076993 3.372226 2.109053 2.678879 5.866719 11.033780 10.712540 8.900248 8.499995 11.183053 10.853646 8.716177 9.075628 13.192211 12.914787 6.816809 6.817969 13.597049 14.652664 13.328912 4.771166 3.712692 2.491083 0.000000 6.235503 4.740000 6.286333 1.015086 10.397662 8.948676 11.005653 8.593868 12.478296 7.251716 13.235436 4.868827 4.083140 4.564678 2.669429 2.106984 3.378086 5.050657 11.094989 10.540836 8.977314 8.286463 11.039849 10.470735 8.771547 9.400615 13.066079 12.588992 7.243206 7.272509 13.305161 14.284801 12.836733 5.505712 2.489387 3.712548 1.743017 0.000000 4.761903 0.994509 2.337756 5.908686 7.240837 6.351504 7.438116 6.646723 8.593569 6.222514 9.127575 4.486650 3.246481 5.693494 3.689130 5.104255 5.945214 1.960439 8.272603 7.053819 6.821262 5.287795 7.853990 6.549875 6.452123 7.753685 9.477513 8.427741 6.691025 6.772590 9.505686 10.038742 8.455265 6.644740 3.222676 7.021157 6.910614 5.670447 0.000000 C14H21NO3 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 0 230.15469999999988 AuxInfo=1/0/N:11,9,7,5,6,8,17,14,10,15,16,13,12,18,4,2,3,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s4s15;s14s16;s2s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7805822 0.1441441 0.1268261 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= 11325 NPrTT= 57057 LenC2= 9406 LenP2D= 29493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.032158719820 -825.176446547635 -0.144287827816 -825.276602965414 -0.100156417779 -824.355646546810 0.920956418604 -825.368453767315 -1.012807220505 -825.447348682818 -0.078894915503 -825.454966481670 -0.007617798851 -825.455654323834 -0.000687842164 -825.455783536930 -0.000129213096 -825.455789765880 -0.000006228950 -825.455790888556 -0.000001122676 -825.455789156370 0.000001732186 -825.455791290243 -0.000002133873 -825.455791254506 0.000000035738 -825.455791309129 -0.000000054624 -825.455791313275 -0.000000004145 -825.455791313333 -0.000000000058 -825.455791313326 0.000000000007 -825.455791313 18 8.213237760570e+02 -4.448916277167e+03 1.540742016304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924040. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.41D+02 1.58D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.43D+02 3.33D+00. 117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 8.32D-01 9.48D-02. 117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.52D-04 1.98D-03. 64 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.46D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.92D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 7.66D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 542 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.438 -2.545 184.413 20.033 -5.156 109.185 400.499 4.851 357.967 51.361 -21.570 180.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2325.300S 2017-04-28T23:49:52.000+02:00 -18.79100 -18.78172 -18.74757 -14.00635 -10.02234 -9.96361 -9.95045 -9.94849 -9.92178 -9.91118 -9.90838 -9.90368 -9.88957 -9.87844 -9.87547 -9.87414 -9.87268 -9.87099 -0.99588 -0.96201 -0.91384 -0.84007 -0.76883 -0.72099 -0.70097 -0.69565 -0.66531 -0.64569 -0.60302 -0.59526 -0.56354 -0.53616 -0.52743 -0.50616 -0.50030 -0.48480 -0.47652 -0.46507 -0.42304 -0.41855 -0.40865 -0.40660 -0.39500 -0.38867 -0.38252 -0.37925 -0.36911 -0.36218 -0.35693 -0.34281 -0.33627 -0.32983 -0.32517 -0.31995 -0.31620 -0.30136 -0.29559 -0.28461 -0.27970 -0.26881 -0.26686 -0.26050 -0.25693 -0.25460 -0.23519 -0.23003 -0.21026 -0.16209 -0.07636 -0.01686 0.01851 0.05044 0.05361 0.06516 0.08914 0.09436 0.10020 0.10282 0.10897 0.12021 0.12093 0.12529 0.14560 0.14964 0.15363 0.15591 0.15976 0.16170 0.16643 0.17404 0.18050 0.18077 0.18556 0.18755 0.19071 0.20232 0.20830 0.21230 0.22000 0.22615 0.23141 0.23585 0.24771 0.25562 0.26029 0.26517 0.26945 0.27094 0.27538 0.28770 0.29474 0.29844 0.30121 0.30611 0.31435 0.32148 0.32493 0.33208 0.34223 0.34719 0.35717 0.36186 0.36986 0.37248 0.37536 0.38089 0.38227 0.40291 0.40866 0.41081 0.41652 0.43100 0.43614 0.43899 0.44506 0.45261 0.45421 0.46451 0.47379 0.48283 0.49958 0.50240 0.51751 0.52804 0.53854 0.53997 0.54458 0.57208 0.60853 0.62589 0.63839 0.65130 0.66146 0.66894 0.67681 0.70534 0.72904 0.75488 0.78405 0.78773 0.80548 0.82557 0.84050 0.85770 0.86460 0.87893 0.89057 0.91065 0.93873 0.95041 0.95075 0.96417 0.98259 1.00227 1.01165 1.01430 1.03114 1.03789 1.07472 1.09193 1.09504 1.10081 1.10833 1.11582 1.12513 1.13392 1.16119 1.16791 1.17992 1.19229 1.20014 1.21690 1.22971 1.28239 1.30475 1.32345 1.33701 1.39752 1.40738 1.47365 1.52130 1.61311 1.74539 1.83903 22.26383 22.49082 22.49963 22.55099 22.57915 22.59378 22.60196 22.63968 22.66863 22.68450 22.69079 22.70202 22.70676 22.78184 31.49494 41.47510 41.56333 41.58617 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 O O O N 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 -0.232408 -0.460884 -0.234105 -0.711799 -0.360547 -0.366075 -0.355022 -0.416319 -0.355882 -0.316645 -0.697354 0.225818 0.149055 -0.317118 -0.517827 0.557502 -0.438785 0.095364 0.176502 0.191147 0.173846 0.258188 0.183423 0.197818 0.218237 0.187063 0.191262 0.195661 0.203902 0.209740 0.208478 0.212907 0.211742 0.249650 0.275231 0.218622 0.304081 0.308648 0.376881 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 O O O N C C C C C C C C C C C C C C -0.232408 -0.084003 -0.234105 -0.099070 0.007102 0.065958 0.026219 -0.011019 0.031041 0.096996 -0.064227 0.225818 0.149055 -0.067467 -0.242596 0.557502 -0.220163 0.095364 0.00000 1.36426168e+00 -8.37197129e-01 4.02704759e-01 2.42438248e+02 -2.54523159e+00 1.84412773e+02 2.00334881e+01 -5.15589836e+00 1.09185496e+02 -12.9016 -3.2608 -0.0009 -0.0007 -0.0004 7.7909 16.4985 19.4571 22.9808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7717 19.4436 22.8519 38.3738 62.3228 69.3912 106.5267 118.8130 122.5488 125.3911 146.6853 174.7294 191.1246 222.4831 241.4274 248.1793 317.7499 320.0099 341.5968 347.0780 357.5620 372.0990 386.1442 421.6822 428.2097 470.6469 515.7401 541.4005 574.2479 591.4251 626.8011 696.4413 705.7810 722.7460 725.3050 751.0696 764.7733 798.6229 809.1087 865.3057 879.2438 904.5024 911.1543 914.4147 927.5074 932.3713 979.5012 988.9303 1002.1461 1038.4869 1043.9192 1059.8228 1077.7802 1086.7545 1118.8338 1122.6376 1146.0737 1165.7756 1192.9702 1210.8270 1227.9979 1242.4254 1254.7888 1269.3466 1279.4711 1281.7579 1287.2213 1293.1119 1305.7218 1334.9421 1338.4042 1354.7211 1363.1006 1369.8545 1387.8511 1394.0292 1433.2695 1449.7501 1463.5856 1466.2494 1470.2827 1475.1698 1475.8880 1484.2276 1489.0806 1504.2101 1578.7554 1628.0433 1640.8232 1656.4199 2940.6013 2946.0518 2954.1508 2960.0050 2965.2313 2970.2534 2974.8974 2987.3618 3002.0980 3003.1307 3026.8096 3032.6904 3056.2139 3066.6392 3068.3100 3123.8122 3165.1814 3169.6258 3529.8366 3573.8723 3714.1858 1.8053 4.8496 3.5208 9.6173 3.3191 4.2221 2.1216 3.7308 2.9934 2.8296 2.7748 5.0069 4.8992 1.1381 2.2787 2.8133 3.5049 1.2496 1.1082 4.4178 6.4332 4.3933 5.0458 2.9186 2.8479 4.4607 3.4536 2.2217 3.7731 1.4208 5.2099 4.2066 5.9704 1.2044 1.4414 1.4220 3.9708 1.5104 1.6077 1.5122 2.1088 1.6907 1.9180 3.7700 1.7529 1.5497 3.5190 1.6125 2.9779 1.7291 1.6989 2.6815 2.3153 1.9458 1.8731 2.4357 1.6908 1.2958 1.5219 1.2951 2.8619 1.3330 1.2853 1.6112 1.8442 1.1915 1.1302 1.1837 1.1749 2.8983 1.4093 1.6428 1.4888 1.5641 1.2183 5.2619 3.9320 1.0838 1.0683 1.0727 1.1713 1.0689 1.0450 1.0787 1.0928 2.6781 7.4829 3.8819 1.4349 5.3393 1.0546 1.0592 1.0595 1.0656 1.0607 1.0363 1.0637 1.0944 1.1010 1.1040 1.0991 1.1012 1.1020 1.1005 1.0994 1.0896 1.0914 1.0933 1.0640 1.0449 1.1041 0.0001 0.0011 0.0011 0.0083 0.0076 0.0120 0.0142 0.0310 0.0265 0.0262 0.0352 0.0901 0.1054 0.0332 0.0783 0.1021 0.2085 0.0754 0.0762 0.3136 0.4846 0.3584 0.4433 0.3058 0.3077 0.5822 0.5412 0.3837 0.7331 0.2928 1.2060 1.2021 1.7522 0.3707 0.4468 0.4726 1.3683 0.5676 0.6201 0.6671 0.9605 0.8150 0.9382 1.8573 0.8884 0.7937 1.9892 0.9291 1.7621 1.0987 1.0908 1.7746 1.5846 1.3540 1.3815 1.8087 1.3085 1.0375 1.2761 1.1187 2.5427 1.2123 1.1923 1.5295 1.7788 1.1534 1.1034 1.1662 1.1802 3.0432 1.4874 1.7764 1.6298 1.7293 1.3825 6.0247 4.7590 1.3421 1.3483 1.3588 1.4918 1.3704 1.3411 1.4001 1.4277 3.5702 10.9888 6.0622 2.2761 8.6312 5.3728 5.4163 5.4479 5.5006 5.4948 5.3866 5.5465 5.7542 5.8465 5.8663 5.9325 5.9671 6.0645 6.0976 6.0982 6.2643 6.4419 6.4716 7.8112 7.8632 8.9741 0.5392 0.4183 0.5990 0.9846 0.9077 1.3754 0.7961 0.2412 1.5479 1.8113 1.1989 1.7050 0.2585 0.0191 1.1285 0.5436 31.1579 209.7609 70.9955 3.7467 13.3165 1.9279 1.9872 0.6327 12.1871 1.5093 10.8789 4.4610 21.4876 142.8660 16.3140 9.2164 6.1083 19.3738 4.4308 5.4352 8.0858 5.9714 55.1417 7.0093 17.0022 22.4522 7.1836 28.5545 36.2322 30.3524 280.3847 20.6657 1.4847 9.9890 23.1703 3.3727 5.1926 6.9283 114.3366 14.2870 5.4395 90.8530 1.3374 9.2163 229.5104 3.7390 3.2997 24.5651 47.3421 6.4437 1.3702 0.2503 6.9361 59.4679 0.4931 0.9847 12.0842 6.1660 11.0162 27.1775 19.7976 8.4137 0.2846 0.5293 83.2566 2.1628 10.7669 1.3037 26.3004 234.1196 48.5738 135.8989 398.0731 21.9461 41.1947 15.3562 2.3474 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