Gaussian 09 GINC-KIMIK2079 CBGUSER 000186448 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.1669999999998 0 1 AuxInfo=1/0/N:16,22,21,20,19,12,9,10,11,13,8,18,17,14,23,15,3,2,4,6,7,5,1/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OOO1O1O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s3s12;s2s4s10;s1s5;s13;s15;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s2;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-669.inp" -scrdir="/scratch/" chk=000186448.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186448 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 11 15 14 36 13 14 15 23 41 23 9 10 11 24 12 25 26 14 27 28 29 30 13 31 32 16 17 33 34 35 18 19 20 23 21 37 22 38 22 39 40 1.4641 1.3778 1.378 0.9954 1.2196 1.2072 1.2053 1.3561 1.04 1.2141 1.5396 1.5403 1.5363 1.1246 1.5316 1.1079 1.1171 1.4987 1.1148 1.1129 1.102 1.1089 1.5097 1.1241 1.1045 1.4976 1.4926 1.0979 1.1024 1.0997 1.4048 1.4004 1.3997 1.4936 1.399 1.0927 1.3991 1.0925 1.3977 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 23 9 9 9 10 10 11 8 8 8 12 12 25 8 8 8 14 14 27 1 1 1 8 8 29 9 9 9 13 13 31 3 3 12 2 2 4 1 1 5 13 13 13 33 33 34 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 6 6 7 1 2 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 36 41 10 11 24 11 24 24 12 25 26 25 26 26 14 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 12 16 16 4 10 10 5 17 17 33 34 35 34 35 35 18 19 19 20 23 23 21 37 37 22 38 38 22 39 39 21 40 40 7 18 18 116.8686 112.8516 112.9197 111.3658 112.8241 106.6966 109.7408 108.6831 107.3265 114.6092 109.3135 107.8701 110.1312 108.9596 105.5411 112.3947 110.0674 110.9404 109.7253 108.6876 104.7372 103.8259 108.0144 108.155 114.1392 112.4882 109.8034 111.4191 109.2695 111.078 107.5716 111.7425 105.4996 122.6506 120.565 116.7823 119.7663 109.2827 130.945 122.3298 108.6597 128.9953 112.1715 111.3478 111.6102 107.2235 107.3139 106.8867 121.8893 118.1049 120.0042 120.0016 120.7094 119.2775 119.7869 119.8959 120.3164 119.8069 119.7634 120.4281 120.1988 119.7203 120.0809 120.1931 119.7374 120.0695 121.3716 110.8907 127.7331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 36 36 41 41 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 27 27 28 28 9 9 31 31 32 32 3 3 3 12 12 12 1 1 5 5 15 15 19 19 15 15 18 18 17 17 23 23 17 17 20 20 17 17 37 37 18 18 38 38 19 19 39 39 1 1 1 1 1 2 2 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 15 15 14 14 23 23 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 8 29 30 5 17 4 10 7 18 12 25 26 12 25 26 12 25 26 14 27 28 14 27 28 14 27 28 1 29 30 1 29 30 1 29 30 13 31 32 13 31 32 13 31 32 2 4 2 4 2 4 3 16 3 16 3 16 33 34 35 33 34 35 18 19 18 19 20 23 20 23 21 37 21 37 22 38 22 38 6 7 6 7 22 39 22 39 21 40 21 40 20 40 20 40 -178.2338 -56.7069 62.0804 -7.2671 174.0317 -0.2962 178.9105 2.4857 -178.2437 -66.3543 57.8157 172.1018 57.5734 -178.2566 -63.9706 175.1914 -60.6386 53.6475 -164.9161 -42.2893 73.1638 69.4274 -167.9458 -52.4927 -47.6608 74.966 -169.5809 56.7237 -60.6176 173.4145 -178.4578 64.2008 -61.7671 -60.523 -177.8644 56.1677 171.9863 -69.2838 46.7011 48.2516 166.9815 -77.0336 -67.0677 51.6622 167.6471 146.2234 -34.6883 23.4039 -157.5078 -90.5851 88.5032 49.8694 -130.6568 -69.871 109.6029 174.7838 -5.7424 -120.9771 -0.8069 118.5524 59.5374 179.7076 -60.9331 -51.5486 128.9054 129.8635 -49.6825 179.3545 -1.8875 -1.108 177.65 -179.8612 0.4705 0.584 -179.0843 0.8819 -178.6554 -177.8939 2.5687 126.9878 -53.7996 -54.2452 124.9674 0.1627 -179.8903 179.8297 -0.2234 -0.1357 179.9195 179.3985 -0.5462 -0.3886 179.556 179.6647 -0.3907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13096 LenP2D= 41063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.50D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00261 0.00306 0.00321 0.00440 0.00711 0.00835 0.00908 0.01087 0.01559 0.01764 0.01968 0.02079 0.02093 0.02095 0.02102 0.02108 0.02109 0.02119 0.02656 0.02987 0.03333 0.03640 0.03746 0.04166 0.04400 0.04547 0.04698 0.04840 0.05129 0.05241 0.05318 0.05611 0.06019 0.06335 0.07206 0.07352 0.08719 0.09167 0.09212 0.09546 0.11203 0.11795 0.12703 0.13211 0.13483 0.15101 0.15738 0.15877 0.15954 0.16000 0.16000 0.16008 0.16097 0.16365 0.17863 0.18854 0.20736 0.21984 0.22218 0.22636 0.22793 0.23534 0.23962 0.24271 0.24473 0.24611 0.24896 0.25034 0.25305 0.25493 0.27564 0.27739 0.28055 0.28838 0.29305 0.29684 0.31218 0.31284 0.31597 0.32027 0.32083 0.32257 0.32594 0.32685 0.32836 0.32966 0.33227 0.33263 0.33374 0.33530 0.33715 0.33918 0.34306 0.34511 0.34539 0.34732 0.34748 0.37905 0.39884 0.40672 0.41712 0.44887 0.45687 0.45967 0.46009 0.48402 0.49384 0.50735 0.51900 0.71203 0.95888 0.98548 1.01701 1.13977 1.44051 5.54258 RFO step: Lambda=-2.85908360D-07. 1 2 3 0.00095673 0.00000145 0.00000000 0.00000078 0.00000019 0.00000019 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 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 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 2.80227 2.64285 2.65016 1.88228 2.40121 2.36154 2.36662 2.59159 1.95557 2.38802 2.93583 2.92535 2.90758 2.09345 2.94621 2.09575 2.08502 2.87170 2.09465 2.09078 2.09252 2.08630 2.87599 2.09728 2.08696 2.86224 2.83002 2.09140 2.07899 2.09223 2.69171 2.67343 2.67272 2.83643 2.66744 2.06882 2.66879 2.06747 2.67238 2.06939 2.06968 2.03174 1.90784 1.94553 1.95474 1.98713 1.86401 1.90925 1.87874 1.86410 2.00584 1.88506 1.89477 1.90792 1.89959 1.86571 1.98073 1.92049 1.96213 1.86390 1.88273 1.84646 1.87153 1.88137 1.90537 1.96471 1.94103 1.89810 1.95957 1.89250 1.93895 1.85619 1.90971 1.90435 2.12683 2.08945 2.06688 2.13016 1.93180 2.22105 2.15444 1.93261 2.19488 1.92212 1.93629 1.91313 1.91909 1.85811 1.91350 2.13260 2.06006 2.08998 2.08676 2.10372 2.08913 2.10026 2.07272 2.11012 2.10051 2.07452 2.10806 2.09270 2.09242 2.09800 2.09498 2.09146 2.09670 2.15404 1.97533 2.15374 3.09840 -1.06530 0.99370 -0.24516 2.94763 0.00333 -3.11958 0.15634 -2.99840 -1.09041 1.04441 3.06141 1.08712 -3.06124 -1.04424 3.14010 -1.00826 1.00874 -2.79339 -0.70615 1.34702 1.26973 -2.92621 -0.87304 -0.74954 1.33770 -2.89231 0.95965 -1.10658 3.04157 -3.12188 1.09508 -1.03995 -1.09329 3.12367 0.98864 3.11933 -1.11820 0.97442 0.99689 3.04254 -1.14802 -1.03510 1.01056 3.10318 -2.98100 0.18048 1.18296 -1.93874 -0.79504 2.36645 1.01011 -2.13939 -1.05710 2.07659 -3.11178 0.02191 -2.14996 -0.02120 2.09451 0.99936 3.12813 -1.03934 -0.71206 2.39385 2.48217 -0.69510 3.05235 -0.18018 -0.05296 2.99769 -3.07494 0.05287 0.03187 -3.12351 0.03544 -3.12029 -3.01598 0.11148 2.46425 -0.69048 -0.76840 2.36005 0.00714 3.13743 -3.12037 0.00991 0.00350 3.13439 -3.12369 0.00720 -0.02496 3.12737 3.12798 -0.00289 -0.00001 0.00005 0.00006 -0.00001 0.00007 -0.00003 -0.00009 -0.00007 0.00009 0.00003 0.00006 -0.00004 0.00001 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00005 -0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00005 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00009 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00014 0.00012 0.00002 0.00004 -0.00015 0.00011 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00006 0.00006 0.00004 0.00006 -0.00004 0.00001 -0.00002 0.00002 0.00007 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00002 0.00001 -0.00001 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0.00007 -0.00007 0.00010 -0.00004 0.00005 -0.00012 0.00009 0.00000 0.00008 -0.00008 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00013 -0.00010 0.00135 0.00144 0.00133 -0.00065 -0.00071 0.00017 0.00006 0.00019 0.00019 -0.00015 -0.00014 -0.00022 0.00004 0.00005 -0.00004 -0.00012 -0.00011 -0.00019 -0.00030 -0.00035 -0.00031 -0.00035 -0.00040 -0.00036 -0.00045 -0.00050 -0.00046 0.00068 0.00057 0.00066 0.00075 0.00064 0.00073 0.00090 0.00079 0.00087 -0.00010 -0.00006 -0.00001 -0.00009 -0.00004 0.00001 -0.00007 -0.00002 0.00003 0.00008 -0.00003 0.00016 0.00005 0.00004 -0.00006 -0.00008 0.00024 -0.00007 0.00025 -0.00016 0.00016 0.00131 0.00111 0.00132 0.00100 0.00080 0.00101 -0.00089 -0.00099 -0.00095 -0.00106 -0.00001 0.00018 0.00010 0.00028 0.00003 0.00002 -0.00007 -0.00008 -0.00006 -0.00001 -0.00024 -0.00019 0.00095 0.00095 0.00113 0.00114 0.00001 0.00007 0.00002 0.00008 0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00000 -0.00004 -0.00005 0.00006 0.00010 0.00012 0.00000 0.00006 0.00001 -0.00008 0.00003 0.00010 0.00007 0.00008 -0.00023 0.00013 0.00003 0.00010 0.00001 -0.00003 0.00000 0.00006 -0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00017 0.00005 -0.00001 -0.00006 0.00004 -0.00007 -0.00005 -0.00019 0.00009 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00022 0.00005 -0.00019 -0.00005 -0.00004 -0.00014 0.00026 0.00008 -0.00011 0.00007 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00011 0.00004 0.00012 -0.00016 0.00001 -0.00015 0.00002 0.00020 -0.00019 0.00013 -0.00012 -0.00003 -0.00017 -0.00003 0.00000 0.00013 0.00001 0.00007 0.00015 -0.00010 -0.00005 -0.00003 -0.00001 0.00005 -0.00008 0.00001 0.00008 -0.00022 -0.00004 0.00025 -0.00013 -0.00004 0.00019 -0.00016 0.00019 -0.00004 0.00010 -0.00039 0.00033 -0.00004 0.00016 -0.00013 -0.00005 -0.00001 0.00007 0.00005 -0.00001 -0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00020 -0.00018 0.00246 0.00274 0.00271 -0.00018 -0.00031 0.00031 -0.00025 0.00061 0.00046 -0.00010 -0.00009 -0.00016 0.00018 0.00018 0.00012 -0.00007 -0.00007 -0.00013 0.00010 0.00000 -0.00009 -0.00001 -0.00011 -0.00019 -0.00006 -0.00016 -0.00024 0.00055 0.00022 0.00026 0.00066 0.00033 0.00037 0.00083 0.00050 0.00053 -0.00039 -0.00035 -0.00028 -0.00040 -0.00036 -0.00028 -0.00037 -0.00033 -0.00025 0.00029 -0.00031 0.00028 -0.00032 0.00053 -0.00007 0.00021 0.00054 0.00026 0.00059 0.00010 0.00043 0.00202 0.00167 0.00205 0.00170 0.00135 0.00173 -0.00213 -0.00227 -0.00226 -0.00240 -0.00001 0.00052 0.00014 0.00066 0.00003 0.00008 -0.00011 -0.00006 -0.00007 -0.00002 -0.00055 -0.00050 0.00174 0.00159 0.00225 0.00210 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00002 -0.00008 -0.00003 0.00006 0.00001 0.00003 -0.00001 2.80233 2.64295 2.65028 1.88228 2.40127 2.36155 2.36654 2.59162 1.95567 2.38809 2.93592 2.92512 2.90771 2.09348 2.94631 2.09576 2.08499 2.87170 2.09471 2.09075 2.09250 2.08630 2.87599 2.09722 2.08696 2.86226 2.83019 2.09145 2.07898 2.09217 2.69174 2.67335 2.67267 2.83624 2.66753 2.06882 2.66880 2.06747 2.67234 2.06940 2.06967 2.03151 1.90789 1.94534 1.95469 1.98709 1.86387 1.90951 1.87881 1.86399 2.00591 1.88504 1.89473 1.90790 1.89961 1.86568 1.98085 1.92052 1.96225 1.86374 1.88273 1.84631 1.87155 1.88157 1.90518 1.96484 1.94090 1.89806 1.95940 1.89247 1.93895 1.85632 1.90972 1.90443 2.12699 2.08934 2.06683 2.13013 1.93179 2.22110 2.15436 1.93261 2.19496 1.92190 1.93624 1.91337 1.91896 1.85807 1.91370 2.13244 2.06025 2.08994 2.08686 2.10333 2.08947 2.10023 2.07288 2.10999 2.10046 2.07451 2.10813 2.09276 2.09241 2.09796 2.09497 2.09151 2.09666 2.15401 1.97553 2.15356 3.10086 -1.06256 0.99641 -0.24534 2.94731 0.00364 -3.11983 0.15694 -2.99794 -1.09051 1.04431 3.06125 1.08730 -3.06106 -1.04412 3.14003 -1.00833 1.00861 -2.79329 -0.70615 1.34694 1.26972 -2.92632 -0.87324 -0.74960 1.33754 -2.89256 0.96020 -1.10635 3.04183 -3.12121 1.09542 -1.03958 -1.09246 3.12417 0.98917 3.11894 -1.11855 0.97414 0.99649 3.04219 -1.14831 -1.03546 1.01024 3.10293 -2.98071 0.18018 1.18324 -1.93906 -0.79451 2.36638 1.01032 -2.13885 -1.05684 2.07717 -3.11168 0.02233 -2.14795 -0.01952 2.09656 1.00106 3.12949 -1.03762 -0.71419 2.39158 2.47992 -0.69751 3.05234 -0.17967 -0.05283 2.99835 -3.07491 0.05295 0.03176 -3.12357 0.03537 -3.12031 -3.01653 0.11098 2.46599 -0.68890 -0.76615 2.36215 0.00715 3.13746 -3.12041 0.00990 0.00347 3.13441 -3.12377 0.00717 -0.02490 3.12738 3.12801 -0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000034 0.006098 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.195075e-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 1 1 2 2 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 11 15 14 36 13 14 15 23 41 23 9 10 11 24 12 25 26 14 27 28 29 30 13 31 32 16 17 33 34 35 18 19 20 23 21 37 22 38 22 39 40 1.4829 1.3985 1.4024 0.9961 1.2707 1.2497 1.2524 1.3714 1.0348 1.2637 1.5536 1.548 1.5386 1.1078 1.5591 1.109 1.1033 1.5196 1.1084 1.1064 1.1073 1.104 1.5219 1.1098 1.1044 1.5146 1.4976 1.1067 1.1002 1.1072 1.4244 1.4147 1.4143 1.501 1.4115 1.0948 1.4123 1.0941 1.4142 1.0951 1.0952 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 11 14 23 9 9 9 10 10 11 8 8 8 12 12 25 8 8 8 14 14 27 1 1 1 8 8 29 9 9 9 13 13 31 3 3 12 2 2 4 1 1 5 13 13 13 33 33 34 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 6 6 7 1 2 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 36 41 10 11 24 11 24 24 12 25 26 25 26 26 14 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 12 16 16 4 10 10 5 17 17 33 34 35 34 35 35 18 19 19 20 23 23 21 37 37 22 38 38 22 39 39 21 40 40 7 18 18 116.4099 109.3113 111.4707 111.9981 113.8543 106.8001 109.3922 107.6436 106.8051 114.9261 108.0059 108.5623 109.316 108.8383 106.8973 113.4876 110.0357 112.422 106.7938 107.8724 105.7941 107.2309 107.7946 109.1699 112.5695 111.2126 108.7529 112.2754 108.4324 111.0938 106.3519 109.4185 109.1115 121.8585 119.7165 118.4235 122.049 110.6843 127.2568 123.4402 110.7303 125.7573 110.1294 110.9411 109.6141 109.9556 106.462 109.6358 122.189 118.0327 119.7469 119.5626 120.5344 119.6985 120.3363 118.758 120.9009 120.3506 118.8614 120.783 119.903 119.8871 120.2067 120.0337 119.8316 120.1319 123.4172 113.1781 123.4002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 36 36 41 41 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 27 27 28 28 9 9 31 31 32 32 3 3 3 12 12 12 1 1 5 5 15 15 19 19 15 15 18 18 17 17 23 23 17 17 20 20 17 17 37 37 18 18 38 38 19 19 39 1 1 1 1 1 2 2 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 15 15 14 14 23 23 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 8 29 30 5 17 4 10 7 18 12 25 26 12 25 26 12 25 26 14 27 28 14 27 28 14 27 28 1 29 30 1 29 30 1 29 30 13 31 32 13 31 32 13 31 32 2 4 2 4 2 4 3 16 3 16 3 16 33 34 35 33 34 35 18 19 18 19 20 23 20 23 21 37 21 37 22 38 22 38 6 7 6 7 22 39 22 39 21 40 21 40 20 40 20 177.525 -61.0373 56.9349 -14.0465 168.8866 0.1906 -178.739 8.9575 -171.7957 -62.4761 59.8402 175.4059 62.2873 -175.3964 -59.8307 179.9146 -57.7691 57.7966 -160.0496 -40.4592 77.1787 72.7501 -167.6596 -50.0217 -42.9456 76.6448 -165.7174 54.9837 -63.4023 174.2692 -178.8704 62.7437 -59.5848 -62.6408 178.9733 56.6448 178.7246 -64.0679 55.8303 57.1174 174.325 -65.7769 -59.3066 57.9009 177.7991 -170.7989 10.341 67.7785 -111.0816 -45.5524 135.5875 57.8751 -122.578 -60.5672 118.9797 -178.2916 1.2552 -123.1839 -1.2144 120.0068 57.2593 179.2288 -59.5501 -40.7981 137.1573 142.2181 -39.8265 174.8867 -10.3237 -3.0346 171.755 -176.1812 3.0291 1.8259 -178.9638 2.0304 -178.7792 -172.8032 6.3872 141.1912 -39.5618 -44.0263 135.2207 0.409 179.7612 -178.7842 0.5681 0.2003 179.5874 -178.9743 0.4127 -1.43 179.1848 179.2199 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 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 0 304.1669999999998 AuxInfo=1/0/N:16,22,21,20,19,12,9,10,11,13,8,18,17,14,23,15,3,2,4,6,7,5,1/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OOO1O1O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s3s12;s2s4s10;s1s5;s13;s15;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s2;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.671795 0.000000 4.813428 7.449929 0.000000 4.214895 2.237795 7.399838 0.000000 2.264334 6.812170 6.517817 4.935736 0.000000 3.479262 8.006260 2.759945 7.231498 5.064714 0.000000 3.037777 7.762409 3.310574 6.777117 3.806812 2.242150 0.000000 2.361953 3.640635 4.445989 2.999899 4.184050 4.416893 4.274025 0.000000 2.826342 4.757150 2.938849 4.509844 4.848480 3.384771 3.570025 1.539593 0.000000 3.746314 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3.625892 5.433179 2.443814 5.396607 5.383087 3.780171 3.174556 2.624100 1.559069 3.157595 3.186524 0.000000 4.722792 6.789983 1.270664 6.780664 6.554525 3.550918 3.580317 3.965309 2.558460 4.536988 4.588388 1.521906 0.000000 4.455705 1.402404 6.869996 1.249673 5.458721 7.259347 6.432451 2.565313 3.908365 1.519641 3.154212 4.650637 6.045842 0.000000 1.398534 6.618344 5.687710 5.241299 1.252361 4.143598 2.980858 3.736840 4.248344 4.959489 2.449442 4.706629 5.736623 5.441065 0.000000 6.133026 7.224146 2.411796 7.628622 7.878683 4.960518 4.934176 5.040232 3.735761 5.226123 5.792474 2.608586 1.514632 6.729579 7.153159 0.000000 2.383561 8.002345 5.744414 6.518042 2.450118 3.625902 3.024990 4.796847 4.950194 6.179041 3.751690 5.396938 6.110552 6.765577 1.497581 7.594237 0.000000 2.889118 8.551721 4.784278 7.208427 3.654008 2.398765 2.436823 5.011824 4.711819 6.467483 4.272897 5.017614 5.390357 7.308065 2.558191 6.872802 1.424390 0.000000 3.567590 8.961322 7.093825 7.295325 3.003298 4.809372 4.370654 5.974860 6.266014 7.326301 4.875695 6.797921 7.513149 7.719510 2.497118 9.002206 1.414716 2.455600 0.000000 4.229075 9.900606 5.494820 8.461146 4.863929 2.896044 3.585652 6.294122 5.869217 7.787262 5.651832 6.188803 6.320750 8.624791 3.840821 7.765032 2.452984 1.414342 2.824879 0.000000 4.723938 10.261247 7.588895 8.544943 4.395751 5.075842 5.093750 7.090564 7.180932 8.518157 6.123465 7.701357 8.203597 8.982559 3.802961 9.696615 2.451753 2.834720 1.411547 2.448169 0.000000 4.985848 10.680288 6.891029 9.060758 5.163091 4.284812 4.779285 7.222364 7.006121 8.715995 6.445686 7.437792 7.682030 9.380634 4.326122 9.144159 2.831109 2.452223 2.445940 1.412260 1.414162 0.000000 2.806736 7.983531 3.363986 6.973719 4.077462 1.371411 1.263686 4.375907 3.733062 5.742626 3.878782 3.737069 3.953232 6.826895 2.993734 5.409367 2.540520 1.500977 3.830014 2.521272 4.329681 3.818910 0.000000 2.651744 4.023550 5.114662 2.604652 4.555223 4.992223 4.803261 1.107806 2.153072 2.159441 2.140141 3.539439 4.710614 2.664635 3.954947 5.814891 4.899698 5.182783 5.931080 6.359757 6.992961 7.171867 4.780063 0.000000 3.890967 5.031042 3.314524 4.584321 6.075989 4.323216 4.597941 2.169954 1.109022 2.789837 3.520634 2.191913 2.782497 4.061134 5.262917 3.663010 5.908477 5.603491 7.181563 6.652154 8.032360 7.794596 4.630956 2.440747 0.000000 2.551649 5.878302 2.800746 4.962234 4.832188 2.755696 3.134969 2.173088 1.103347 3.510075 2.825032 2.181505 2.789926 4.697333 3.826308 4.178036 4.232913 3.831078 5.527865 4.886071 6.310440 6.033747 2.936973 2.446846 1.777251 0.000000 4.610061 2.692171 5.335129 3.101004 6.230063 6.360421 5.867571 2.191070 2.678691 1.108443 3.477176 3.256103 4.395166 2.123986 5.864851 4.856679 6.972383 7.098367 8.161503 8.353370 9.278553 9.358436 6.254458 2.610504 2.453684 3.702437 0.000000 4.111607 2.537553 5.448111 3.230554 5.208348 6.280473 5.154376 2.219693 2.996603 1.106391 2.720276 3.024304 4.445071 2.136678 5.104974 4.996486 6.382257 6.664040 7.572527 8.031036 8.800268 8.998784 5.833016 3.093526 3.380725 3.976436 1.766448 0.000000 2.104461 4.532144 4.893548 4.035549 2.838545 4.731314 3.124026 2.213891 2.912282 2.819346 1.107313 2.924592 4.342656 3.626028 2.715056 5.448998 4.010103 4.443260 5.198373 5.856077 6.446179 6.721833 3.852935 3.091079 3.918417 3.259559 3.767370 2.567781 0.000000 2.119678 3.962728 6.127836 2.708089 2.634431 5.614558 4.437651 2.194424 3.546066 2.771738 1.104021 4.216481 5.656913 2.834461 2.705466 6.802412 4.133476 4.936574 5.019269 6.284101 6.354070 6.890906 4.790473 2.466569 4.346031 3.804981 3.830013 3.017076 1.797508 0.000000 3.167484 5.783495 2.728473 5.629143 4.612104 3.476316 2.258903 2.893778 2.180965 3.588408 2.876933 1.109830 2.121081 4.968995 3.999369 3.288252 4.680825 4.354410 6.083324 5.585088 7.012757 6.801859 3.086188 3.863491 3.095311 2.483228 3.976916 3.297952 2.355764 3.926456 0.000000 4.317575 4.832132 3.324022 5.254387 5.866775 4.879424 4.056505 2.869618 2.211258 2.816542 3.520116 1.104372 2.157178 4.306875 5.378570 2.626257 6.250925 6.007574 7.631719 7.229685 8.624420 8.447568 4.762492 3.864213 2.582664 3.106681 2.799340 2.424245 3.131654 4.401875 1.803869 0.000000 6.408296 6.703883 3.151255 7.256524 8.249040 5.628888 5.659854 4.917215 3.717908 4.869536 5.901510 2.868920 2.161639 6.310401 7.552033 1.106720 8.113989 7.495117 9.516124 8.440871 10.275722 9.791547 6.091810 5.616317 3.368928 4.343475 4.294198 4.725872 5.668941 6.833507 3.780634 2.622708 0.000000 6.886476 8.284718 2.538954 8.612576 8.673171 5.144106 5.448682 5.961316 4.550856 6.254742 6.708096 3.539220 2.166925 7.757186 7.868611 1.100154 8.139294 7.260582 9.524458 7.989634 10.087000 9.395092 5.790452 6.659229 4.407822 4.809491 5.846727 6.079713 6.394306 7.750765 4.134433 3.703839 1.807279 0.000000 6.409478 7.226527 3.128540 7.859284 7.897964 5.507033 5.035902 5.374371 4.263285 5.395507 5.940735 2.877499 2.155402 6.873694 7.313265 1.107161 7.848180 7.211250 9.258904 8.172104 10.019027 9.534215 5.735473 6.279621 4.363549 4.798417 5.131921 4.939608 5.405500 6.909066 3.321100 2.629717 1.773441 1.804098 0.000000 6.285404 0.996059 8.679745 2.397899 6.877003 9.205355 8.226475 4.522705 5.806131 3.274657 4.936694 6.370329 7.743509 1.970473 7.103752 8.209720 8.505096 9.166097 9.352959 10.500930 10.670465 11.187561 8.717971 4.593203 5.859312 6.651426 3.578509 3.481846 5.236486 4.399577 6.681470 5.811738 7.675848 9.264888 8.222464 0.000000 3.857147 8.796363 7.887720 7.078734 2.746907 5.747024 5.069714 6.183127 6.721800 7.414191 4.970239 7.302636 8.178847 7.605168 2.670588 9.648118 2.165695 3.440451 1.094774 3.919517 2.185913 3.444380 4.700043 6.098215 7.644139 6.102395 8.327291 7.652752 5.320128 4.873181 6.583868 8.035717 10.099877 10.254101 9.852572 9.086975 0.000000 4.907281 10.438063 5.152241 9.102005 5.790470 2.626026 3.822998 6.729080 6.060545 8.212523 6.266280 6.273172 6.138337 9.177499 4.718654 7.505876 3.438584 2.165903 3.918858 1.094058 3.444667 2.184711 2.711084 6.830730 6.749549 5.046156 8.666037 8.446886 6.422240 7.013440 5.750196 7.351048 8.236222 7.583196 7.968591 11.098152 5.013433 0.000000 5.659453 11.047912 8.678508 9.247108 5.090155 6.149300 6.160729 8.020850 8.200613 9.421634 7.017324 8.764064 9.294462 9.776021 4.671038 10.789355 3.442249 3.929753 2.175346 3.441488 1.095076 2.181129 5.423727 7.859834 9.037361 7.340259 10.209609 9.722133 7.366791 7.132468 8.071191 9.668438 11.358127 11.180460 11.106669 11.390029 2.519480 4.352945 0.000000 6.045901 11.732973 7.573107 10.082238 6.241928 4.964669 5.696065 8.227237 7.927107 9.738140 7.513225 8.349884 8.465258 10.419587 5.420886 9.894991 3.926298 3.442330 3.439303 2.175513 2.180452 1.095225 4.692680 8.141019 8.658942 6.913952 10.338380 10.040443 7.793218 7.969881 7.744308 9.387194 10.570527 10.051946 10.320702 12.240558 4.353061 2.517037 2.514914 0.000000 3.979311 8.138918 1.593029 7.402975 5.773771 1.034842 2.452916 4.525699 3.275661 5.744275 4.678795 3.107035 2.598293 7.061225 4.677950 3.954298 4.422224 3.307848 5.696656 3.910764 6.065307 5.307976 1.997645 4.950946 3.813101 2.536401 5.905042 5.884558 4.670123 5.740221 2.969386 4.182142 4.657429 4.109292 4.540888 8.977566 6.576582 3.583310 7.147801 5.981408 0.000000 0.3145273 0.1734888 0.1197717 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= 256 256 256 257 257 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13011 LenP2D= 40631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.99D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1145.15772154666 -1145.05254290516 0.105178641503 -1145.49571049361 -0.443167588446 -1145.40457797828 0.091132515324 -1145.61999077477 -0.215412796489 -1145.68075337729 -0.060762602523 -1145.68180844436 -0.001055067064 -1145.68210680660 -0.000298362241 -1145.68216459472 -0.000057788119 -1145.68216944498 -0.000004850257 -1145.68215321982 0.000016225158 -1145.68215598888 -0.000002769057 -1145.68215449659 0.000001492289 -1145.68215681115 -0.000002314567 -1145.68215685853 -0.000000047376 -1145.68215686042 -0.000000001890 -1145.68215686052 -0.000000000105 -1145.68215686053 0.000000000000 -1145.68215686057 -0.000000000043 -1145.68215686 19 1.141627055027e+03 -6.659063395686e+03 2.382999428732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28455041e+00 -6.23679387e-01 -5.54700027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001560556 -0.010271024 -0.012741221 -0.028339700 -0.009512871 -0.008468471 0.058965516 -0.016675730 -0.042530612 0.040257705 0.057491401 0.011096066 -0.004020245 0.041817700 0.057314474 -0.005932889 -0.023153861 -0.022096674 -0.022933453 -0.004740370 0.066757490 -0.001821212 0.006355512 -0.003373812 0.013570239 0.003009146 -0.013610733 0.000769897 -0.014411101 -0.001046584 -0.001287716 0.006344154 -0.006420943 0.002960551 0.009028385 0.014821276 -0.048270002 0.018140163 0.041015869 -0.032007760 -0.040945259 -0.005927748 0.011000628 -0.032952013 -0.046137660 -0.004607465 -0.019198780 0.001814085 -0.002261048 0.007259679 0.009226443 -0.006076697 -0.004944092 0.001504215 0.001365138 0.008422095 0.003339661 0.003250821 -0.007737622 -0.004074860 0.005994234 0.010539872 -0.001522463 0.009526330 -0.004742548 -0.004792238 0.021677897 0.008602855 -0.045449817 -0.001136853 -0.003620355 0.008974317 -0.002266174 0.000973621 0.000330860 -0.008719801 -0.000163248 0.002833849 0.002169530 0.007338403 0.002193894 0.000932216 0.003299367 -0.001132540 -0.003629886 -0.000731516 0.002612656 -0.002806191 -0.005448574 0.001615793 -0.004474807 -0.004964711 -0.006498479 -0.002163965 -0.005077249 -0.001429009 -0.004765441 0.004627106 -0.000513270 0.002300116 0.000393450 -0.001653593 -0.000232363 0.004444215 0.004362854 0.004250490 0.000753955 0.001547205 -0.001168129 0.000990907 0.000628203 -0.000357197 -0.001117746 0.000037773 0.001976682 0.002209578 -0.000875982 0.002803498 -0.000593325 -0.001134226 0.003946951 0.008960428 -0.000596051 0.066757490 0.017749703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.70864150475 -1145.70868920326 -0.000047698514 -1145.70868873384 0.000000469424 -1145.70875954965 -0.000070815813 -1145.70875490016 0.000004649492 -1145.70876218872 -0.000007288565 -1145.70876322247 -0.000001033745 -1145.70876327925 -0.000000056782 -1145.70876328030 -0.000000001047 -1145.70876328060 -0.000000000305 -1145.70876328060 0.000000000001 -1145.70876328 11 1.140421344964e+03 -6.599740398425e+03 2.354191219430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823994 -18.802275 -18.791803 -18.782189 -18.781381 -18.758454 -18.750571 -10.053573 -10.028852 -10.028210 -10.024382 -9.955347 -9.936319 -9.935658 -9.934658 -9.929032 -9.922500 -9.921500 -9.921224 -9.920903 -9.919964 -9.919870 -9.917419 -1.030816 -1.005920 -0.997558 -0.982666 -0.951139 -0.929293 -0.914185 -0.796829 -0.770473 -0.728462 -0.711429 -0.700932 -0.691911 -0.670149 -0.624223 -0.602871 -0.581552 -0.567524 -0.547148 -0.520690 -0.516301 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41.442173 41.501590 41.510171 41.520820 41.537336 41.550564 41.596462 29.116029 29.115353 29.116480 29.117046 29.115066 29.116958 29.116803 15.957597 15.955520 15.956414 15.957761 15.958097 15.955426 15.952656 15.952916 15.958040 15.954480 15.955755 15.954402 15.955723 15.954485 15.955241 15.957658 2.511626 2.468897 2.505064 2.642204 2.855807 2.802417 2.843209 1.530320 1.421063 1.544514 1.641798 1.651223 1.479747 1.613002 1.603847 1.675586 1.660922 1.700218 1.636261 1.658868 1.562107 1.610063 1.387170 1.457574 1.472971 1.391799 1.389074 1.531169 1.530285 1.785332 1.444535 1.469892 1.579806 1.710293 2.028765 1.680835 1.380236 1.542054 1.576342 1.613897 1.570526 1.424332 1.473453 1.996025 1.589850 1.448508 1.594582 1.685435 1.494507 1.306389 1.902174 1.882409 1.819048 2.396233 2.274920 2.349947 2.062054 1.812647 1.667582 2.130059 2.286872 2.346427 2.013500 1.854900 2.258865 1.724312 2.028478 1.990065 1.597647 1.849908 1.289771 1.330741 1.424141 1.255959 1.539407 1.528293 1.439583 1.561843 1.347106 1.371042 1.251854 1.229144 1.427179 1.969929 1.496784 1.401047 1.487623 1.442773 1.543225 1.423310 1.849480 1.508359 2.115877 1.375643 1.588847 1.679525 1.560140 1.602998 1.930059 1.414881 1.618226 1.659552 1.531495 1.714149 1.657565 1.438637 1.436755 1.550590 1.570783 1.782814 1.689873 1.541771 1.847685 1.776259 1.641039 1.738758 1.735285 1.533842 1.642009 1.864157 1.745827 1.645277 2.009060 2.087109 2.085736 1.968868 1.776690 2.287626 1.710742 2.145758 2.020832 2.145452 1.993381 2.109984 2.040671 1.973683 2.306059 2.226739 2.472914 2.367046 2.921890 2.532574 2.056132 2.824372 2.664416 2.069108 2.030812 1.834984 2.357528 2.249556 2.076590 2.307262 2.227397 2.549457 3.163263 1.899379 2.259799 2.578502 2.342214 2.284540 2.399096 2.511640 2.469047 2.433500 2.495469 2.393585 2.536627 2.630901 2.853075 2.622595 2.544277 2.447640 2.828787 2.748884 2.950547 2.833291 2.852249 3.032192 2.803442 2.887151 2.812935 2.871629 2.859709 2.872324 2.782636 2.952119 2.926758 2.901415 2.742850 2.761607 2.762592 2.917392 2.850443 2.850413 2.873957 2.813716 2.713299 2.680337 2.857959 2.829103 2.697796 2.773615 3.031751 2.971107 2.822912 2.845964 2.737619 2.867379 3.240833 2.981436 2.932910 2.901008 3.004448 4.831622 5.119253 5.105680 5.188934 5.022825 5.182490 5.428885 57.409925 57.409360 57.410016 57.406634 57.408016 57.399041 57.403909 57.399426 57.388529 57.396986 57.397782 57.389960 57.386364 57.387705 57.397231 57.383961 105.854555 105.846012 105.849488 105.842689 105.845843 105.843905 105.838347 1.140421344964D+03 PT14968.800S Mon Oct 9 12:37:05 2017 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266091 -0.419391 -0.233871 -0.200193 -0.187602 -0.434622 -0.241779 -0.053307 -0.455363 -0.551492 -0.348293 -0.556276 0.307831 0.169064 0.138782 -0.806004 0.152344 0.252970 -0.383905 -0.347935 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13239 0.85929 0.94818 0.90635 0.98503 1.23837 1.19708 0.17871 0.42213 0.41244 1.13238 0.85936 0.95487 0.89066 1.07839 1.13379 1.23053 0.31050 0.34906 0.47478 1.13245 0.85928 0.96274 0.87990 1.06075 1.32792 1.00751 0.22976 0.46562 0.35265 1.13255 0.85915 0.97822 0.85450 1.20638 1.13081 1.03604 0.41019 0.28805 0.32777 1.13254 0.85914 0.97668 0.86323 1.30307 1.03291 1.03699 0.43284 0.29342 0.30155 1.13230 0.85941 0.94571 0.89687 1.18818 1.08556 1.18664 0.43526 0.28119 0.42351 1.13250 0.85918 0.96874 0.87603 1.08158 1.24762 1.05252 0.34456 0.44873 0.27201 1.17431 0.81409 0.72132 0.59289 0.83814 0.87418 0.91142 0.00843 -0.00408 0.12058 1.17430 0.81418 0.72078 0.67391 0.94703 0.84597 0.86061 0.22062 0.07164 0.11122 1.17423 0.81416 0.72421 0.66812 0.89027 0.86491 0.93680 0.11780 0.14082 0.21789 1.17440 0.81411 0.74474 0.64737 0.69928 0.97506 0.91327 0.01051 0.19553 0.13748 1.17422 0.81417 0.72199 0.67947 0.94169 0.85660 0.89848 0.21918 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0.51074 0.22522 0.49657 0.19482 0.51570 0.26035 0.50205 0.25713 0.50525 0.23181 0.50139 0.24593 0.47184 0.14544 0.51194 0.22143 0.51197 0.22094 0.51491 0.24787 0.51492 0.24889 0.43244 0.15979 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279980 -0.414302 -0.278573 -0.223655 -0.232367 -0.434628 -0.283465 -0.051260 -0.440259 -0.549204 -0.311760 -0.533956 0.319875 0.164858 0.169824 -0.777427 0.168231 0.223670 -0.370458 -0.342733 -0.223294 -0.217450 0.087447 0.261960 0.206723 0.266791 0.262625 0.257865 0.224242 0.264036 0.308607 0.223951 0.240826 0.262937 0.252682 0.382718 0.266634 0.267092 0.237214 0.236190 0.407774 0.00000 -1.52502797e+00 -9.80107154e-01 -2.98670092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8762 -2.4912 -0.7591 4.6698 -100.2009 -131.3507 -142.5416 12.0501 -9.3939 -4.9467 24.4969 -6.6530 -17.8439 12.0501 -9.3939 -4.9467 23.7649 -30.6838 -7.8003 -42.3623 43.8897 -29.8775 -11.6356 -17.2246 14.2513 -15.2452 -6041.9411 -3582.4250 -538.6741 -368.9191 33.1866 -22.8141 -17.1520 168.8569 46.0009 -1407.1978 -1313.9682 -753.0794 33.5109 -48.4433 -40.9730 0 -1145.7087633 9.927E-9 3.767E-5 18.212814,-4.9463164,-13.2664976,8.9589761,-6.9841022,-3.6777446 C01 [X(C16H18O7)] -1.525028 -0.9801072 -0.2986701 @ -0.000032894 -0.000016622 -0.000051641 -0.000034082 0.000029716 0.000025410 0.000035926 -0.000076197 -0.000033356 0.000005064 -0.000009999 0.000026586 0.000000489 -0.000081003 -0.000052530 0.000108104 0.000086018 0.000043563 -0.000030794 0.000037134 0.000024334 -0.000076990 0.000076802 0.000033517 0.000023798 -0.000028650 -0.000033561 0.000055532 0.000008786 0.000015267 0.000015580 -0.000052507 0.000019957 0.000033872 -0.000031323 0.000090915 -0.000060652 0.000061030 0.000024970 0.000032149 -0.000026007 -0.000126684 0.000016334 0.000112916 0.000085513 0.000041219 0.000020876 0.000033217 0.000027092 0.000011529 0.000016912 0.000061228 -0.000030781 0.000021977 -0.000058887 -0.000012410 0.000001507 -0.000046894 -0.000021755 0.000019461 0.000030874 -0.000031973 -0.000011153 0.000013103 0.000026677 0.000006700 -0.000022724 -0.000023694 -0.000100898 0.000014422 -0.000006425 -0.000023301 -0.000003406 -0.000005513 -0.000004405 0.000001202 -0.000003892 0.000003950 -0.000011415 -0.000002653 -0.000009189 -0.000004319 -0.000007697 -0.000022417 -0.000006137 0.000015301 0.000009562 0.000020314 0.000006322 -0.000019440 -0.000016602 0.000012114 -0.000009137 -0.000008246 0.000012492 0.000003698 -0.000014535 -0.000007905 -0.000008392 -0.000007079 0.000005938 0.000003073 -0.000030519 0.000003376 -0.000014991 -0.000001265 -0.000000924 -0.000008563 0.000014135 -0.000000633 -0.000006322 0.000005169 -0.000004187 0.000008233 0.000006717 -0.000010624 0.000005018 0.000002230 -0.000003106 0.000006671 -0.000097114 -0.000030544 0.000005969 304.1669999999998 AuxInfo=1/0/N:16,22,21,20,19,12,9,10,11,13,8,18,17,14,23,15,3,2,4,6,7,5,1/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OOO1O1O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s3s12;s2s4s10;s1s5;s13;s15;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s2;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000186448 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:16,22,21,20,19,12,9,10,11,13,8,18,17,14,23,15,3,2,4,6,7,5,1/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OOO1O1O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s3s12;s2s4s10;s1s5;s13;s15;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s2;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2007.inp" -scrdir="/scratch/" chk=000186448-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 000186448 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000059 0.028745 0.011267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.434257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.4190721467 266 624 266 85 85 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 41 41 41 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 0 304.1669999999998 AuxInfo=1/0/N:16,22,21,20,19,12,9,10,11,13,8,18,17,14,23,15,3,2,4,6,7,5,1/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OOO1O1O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s3s12;s2s4s10;s1s5;s13;s15;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s2;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.712548 0.000000 4.778556 7.762993 0.000000 4.360373 2.321287 7.443082 0.000000 2.335520 6.488557 6.660521 5.234360 0.000000 3.640665 8.431221 2.623011 7.440974 5.306953 0.000000 2.825276 7.449236 3.330193 6.747573 3.797608 2.320893 0.000000 2.432714 3.787066 4.535683 2.932044 4.270744 4.699578 4.139276 0.000000 2.916770 4.968631 3.055895 4.399703 5.050993 3.686710 3.589669 1.553576 0.000000 3.805685 2.404488 5.412211 2.484012 5.207590 6.071676 5.290707 1.548026 2.571318 0.000000 1.482897 4.312441 5.029641 3.304281 2.777767 4.632597 3.493739 1.538626 2.591208 2.519018 0.000000 3.625892 5.433179 2.443814 5.396607 5.383086 3.780172 3.174557 2.624100 1.559069 3.157595 3.186524 0.000000 4.722792 6.789983 1.270664 6.780664 6.554524 3.550918 3.580317 3.965309 2.558460 4.536988 4.588387 1.521906 0.000000 4.455705 1.402404 6.869996 1.249672 5.458721 7.259347 6.432452 2.565312 3.908365 1.519641 3.154212 4.650638 6.045842 0.000000 1.398534 6.618344 5.687711 5.241299 1.252361 4.143599 2.980858 3.736841 4.248343 4.959489 2.449442 4.706629 5.736623 5.441064 0.000000 6.133026 7.224147 2.411796 7.628621 7.878682 4.960518 4.934176 5.040232 3.735761 5.226123 5.792474 2.608586 1.514631 6.729580 7.153159 0.000000 2.383561 8.002346 5.744414 6.518042 2.450118 3.625903 3.024990 4.796847 4.950194 6.179041 3.751690 5.396939 6.110552 6.765578 1.497581 7.594237 0.000000 2.889118 8.551721 4.784279 7.208426 3.654007 2.398766 2.436824 5.011824 4.711819 6.467483 4.272896 5.017614 5.390358 7.308065 2.558190 6.872802 1.424389 0.000000 3.567590 8.961322 7.093825 7.295325 3.003298 4.809372 4.370654 5.974860 6.266013 7.326301 4.875695 6.797921 7.513149 7.719510 2.497117 9.002206 1.414715 2.455600 0.000000 4.229075 9.900606 5.494820 8.461146 4.863929 2.896044 3.585653 6.294122 5.869216 7.787262 5.651831 6.188803 6.320750 8.624791 3.840821 7.765032 2.452984 1.414342 2.824879 0.000000 4.723938 10.261248 7.588895 8.544943 4.395752 5.075842 5.093750 7.090565 7.180932 8.518157 6.123465 7.701357 8.203597 8.982559 3.802962 9.696615 2.451753 2.834720 1.411548 2.448169 0.000000 4.985849 10.680288 6.891029 9.060758 5.163091 4.284812 4.779285 7.222364 7.006121 8.715995 6.445685 7.437792 7.682030 9.380634 4.326122 9.144159 2.831109 2.452223 2.445940 1.412261 1.414162 0.000000 2.806736 7.983530 3.363986 6.973719 4.077462 1.371411 1.263686 4.375907 3.733061 5.742626 3.878781 3.737069 3.953231 6.826895 2.993734 5.409367 2.540520 1.500977 3.830014 2.521272 4.329681 3.818910 0.000000 2.651744 4.023550 5.114662 2.604652 4.555222 4.992223 4.803260 1.107806 2.153072 2.159440 2.140141 3.539439 4.710614 2.664635 3.954947 5.814891 4.899698 5.182782 5.931080 6.359757 6.992961 7.171867 4.780062 0.000000 3.890967 5.031042 3.314525 4.584320 6.075988 4.323216 4.597941 2.169954 1.109022 2.789837 3.520634 2.191912 2.782497 4.061134 5.262917 3.663011 5.908478 5.603491 7.181562 6.652154 8.032360 7.794596 4.630955 2.440747 0.000000 2.551649 5.878302 2.800747 4.962233 4.832188 2.755696 3.134969 2.173089 1.103347 3.510075 2.825031 2.181505 2.789926 4.697334 3.826307 4.178037 4.232913 3.831078 5.527864 4.886070 6.310439 6.033746 2.936972 2.446846 1.777252 0.000000 4.610061 2.692171 5.335129 3.101004 6.230063 6.360421 5.867571 2.191070 2.678692 1.108444 3.477177 3.256103 4.395166 2.123987 5.864852 4.856679 6.972384 7.098367 8.161503 8.353370 9.278554 9.358436 6.254458 2.610504 2.453684 3.702438 0.000000 4.111606 2.537553 5.448111 3.230554 5.208348 6.280473 5.154376 2.219693 2.996603 1.106391 2.720277 3.024304 4.445070 2.136678 5.104974 4.996486 6.382258 6.664040 7.572526 8.031036 8.800268 8.998784 5.833015 3.093526 3.380725 3.976437 1.766448 0.000000 2.104460 4.532145 4.893548 4.035549 2.838545 4.731314 3.124026 2.213892 2.912282 2.819346 1.107313 2.924592 4.342656 3.626028 2.715055 5.448998 4.010103 4.443260 5.198372 5.856076 6.446179 6.721833 3.852934 3.091079 3.918417 3.259559 3.767371 2.567782 0.000000 2.119678 3.962728 6.127837 2.708088 2.634431 5.614558 4.437651 2.194423 3.546066 2.771737 1.104021 4.216481 5.656913 2.834460 2.705467 6.802412 4.133477 4.936574 5.019269 6.284101 6.354071 6.890906 4.790473 2.466568 4.346031 3.804981 3.830013 3.017075 1.797509 0.000000 3.167484 5.783495 2.728473 5.629143 4.612104 3.476316 2.258903 2.893778 2.180965 3.588408 2.876933 1.109830 2.121080 4.968995 3.999370 3.288252 4.680825 4.354410 6.083324 5.585089 7.012758 6.801859 3.086188 3.863491 3.095311 2.483228 3.976916 3.297952 2.355764 3.926457 0.000000 4.317574 4.832132 3.324022 5.254386 5.866774 4.879424 4.056504 2.869618 2.211257 2.816542 3.520115 1.104371 2.157178 4.306876 5.378569 2.626258 6.250924 6.007573 7.631718 7.229685 8.624419 8.447567 4.762491 3.864212 2.582664 3.106680 2.799340 2.424245 3.131654 4.401874 1.803868 0.000000 6.408295 6.703883 3.151255 7.256524 8.249039 5.628888 5.659854 4.917215 3.717908 4.869537 5.901510 2.868919 2.161639 6.310401 7.552033 1.106720 8.113989 7.495117 9.516124 8.440870 10.275722 9.791546 6.091809 5.616317 3.368927 4.343475 4.294198 4.725873 5.668941 6.833507 3.780633 2.622709 0.000000 6.886475 8.284717 2.538953 8.612575 8.673171 5.144106 5.448682 5.961316 4.550855 6.254742 6.708096 3.539219 2.166925 7.757186 7.868611 1.100154 8.139294 7.260582 9.524458 7.989634 10.087001 9.395092 5.790452 6.659229 4.407821 4.809491 5.846727 6.079713 6.394305 7.750765 4.134432 3.703839 1.807278 0.000000 6.409477 7.226527 3.128540 7.859283 7.897963 5.507033 5.035901 5.374370 4.263285 5.395507 5.940734 2.877498 2.155402 6.873695 7.313265 1.107161 7.848180 7.211250 9.258903 8.172104 10.019027 9.534215 5.735473 6.279620 4.363548 4.798417 5.131921 4.939608 5.405499 6.909065 3.321099 2.629717 1.773441 1.804098 0.000000 6.285404 0.996059 8.679746 2.397899 6.877003 9.205355 8.226475 4.522705 5.806132 3.274658 4.936694 6.370329 7.743509 1.970474 7.103752 8.209720 8.505097 9.166097 9.352959 10.500930 10.670466 11.187561 8.717971 4.593204 5.859312 6.651427 3.578509 3.481846 5.236487 4.399577 6.681471 5.811739 7.675849 9.264888 8.222464 0.000000 3.857147 8.796364 7.887720 7.078734 2.746907 5.747024 5.069714 6.183128 6.721800 7.414191 4.970239 7.302636 8.178847 7.605168 2.670588 9.648119 2.165694 3.440450 1.094774 3.919517 2.185913 3.444381 4.700043 6.098215 7.644139 6.102395 8.327292 7.652752 5.320128 4.873181 6.583868 8.035717 10.099877 10.254101 9.852571 9.086976 0.000000 4.907281 10.438063 5.152242 9.102004 5.790470 2.626026 3.822998 6.729081 6.060544 8.212523 6.266279 6.273173 6.138337 9.177499 4.718654 7.505876 3.438584 2.165903 3.918858 1.094058 3.444667 2.184711 2.711084 6.830729 6.749549 5.046155 8.666037 8.446886 6.422240 7.013440 5.750197 7.351047 8.236222 7.583196 7.968591 11.098153 5.013433 0.000000 5.659453 11.047912 8.678508 9.247107 5.090155 6.149300 6.160729 8.020850 8.200612 9.421634 7.017323 8.764064 9.294462 9.776020 4.671038 10.789355 3.442249 3.929752 2.175346 3.441488 1.095075 2.181129 5.423727 7.859834 9.037361 7.340258 10.209609 9.722133 7.366790 7.132467 8.071191 9.668437 11.358126 11.180460 11.106668 11.390028 2.519479 4.352945 0.000000 6.045902 11.732973 7.573107 10.082238 6.241928 4.964670 5.696066 8.227237 7.927107 9.738140 7.513225 8.349884 8.465259 10.419586 5.420886 9.894991 3.926298 3.442330 3.439303 2.175514 2.180452 1.095225 4.692680 8.141019 8.658942 6.913952 10.338380 10.040443 7.793218 7.969882 7.744308 9.387193 10.570527 10.051946 10.320701 12.240559 4.353060 2.517037 2.514914 0.000000 3.979311 8.138918 1.593029 7.402975 5.773771 1.034842 2.452916 4.525700 3.275660 5.744275 4.678794 3.107035 2.598292 7.061225 4.677950 3.954298 4.422225 3.307849 5.696656 3.910764 6.065308 5.307977 1.997645 4.950946 3.813101 2.536401 5.905042 5.884558 4.670122 5.740221 2.969385 4.182141 4.657428 4.109291 4.540887 8.977566 6.576582 3.583311 7.147801 5.981408 0.000000 C16H18O7 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 0 304.1669999999998 AuxInfo=1/0/N:16,22,21,20,19,12,9,10,11,13,8,18,17,14,23,15,3,2,4,6,7,5,1/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OOO1O1O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s3s12;s2s4s10;s1s5;s13;s15;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s2;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3145273 0.1734888 0.1197717 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= 15225 NPrTT= 78352 LenC2= 13011 LenP2D= 40631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.99D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1145.17871772374 -1144.95398599982 0.224731723926 -1145.46842201789 -0.514436018076 -1145.51733848878 -0.048916470882 -1145.69515365512 -0.177815166344 -1145.70567911517 -0.010525460053 -1145.70833148187 -0.002652366693 -1145.70853919504 -0.000207713178 -1145.70860748039 -0.000068285344 -1145.70861537304 -0.000007892651 -1145.70880523238 -0.000189859342 -1145.70880851900 -0.000003286616 -1145.70880637914 0.000002139857 -1145.70880914611 -0.000002766971 -1145.70880921394 -0.000000067824 -1145.70880921646 -0.000000002523 -1145.70880921658 -0.000000000123 -1145.70880921668 -0.000000000098 -1145.70880921670 -0.000000000020 -1145.70880922 19 1.140421120875e+03 -6.599739997433e+03 2.354190995194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.72D+02 6.06D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.47D+02 2.44D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 6.18D-01 6.51D-02. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.23D-04 9.07D-04. 89 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 5.28D-08 2.26D-05. 9 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.45D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.75D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 593 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.657 13.519 208.521 26.551 -8.718 125.559 408.561 17.684 373.172 82.377 -40.013 261.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7011.900S Mon Oct 9 13:06:38 2017 -18.82400 -18.80228 -18.79180 -18.78220 -18.78138 -18.75845 -18.75056 -10.05358 -10.02885 -10.02821 -10.02438 -9.95535 -9.93632 -9.93566 -9.93466 -9.92904 -9.92250 -9.92150 -9.92123 -9.92091 -9.91997 -9.91988 -9.91743 -1.03082 -1.00592 -0.99756 -0.98267 -0.95114 -0.92929 -0.91418 -0.79683 -0.77048 -0.72846 -0.71143 -0.70093 -0.69191 -0.67015 -0.62422 -0.60287 -0.58155 -0.56752 -0.54715 -0.52069 -0.51630 -0.49581 -0.48334 -0.47059 -0.45906 -0.44798 -0.44104 -0.43693 -0.42880 -0.42438 -0.42201 -0.41775 -0.41073 -0.40470 -0.39714 -0.39414 -0.39122 -0.38288 -0.37505 -0.37354 -0.36205 -0.35701 -0.35048 -0.34890 -0.34326 -0.33216 -0.33008 -0.32611 -0.31846 -0.30813 -0.30671 -0.30467 -0.29394 -0.29019 -0.26197 -0.24942 -0.24758 -0.24470 -0.24271 -0.23646 -0.22324 -0.21757 -0.09642 -0.08775 -0.06617 -0.06335 -0.02300 -0.00547 0.02585 0.04766 0.05941 0.07276 0.08537 0.09144 0.09393 0.09790 0.11111 0.11193 0.11519 0.12522 0.12799 0.13070 0.13722 0.13840 0.14142 0.14534 0.15200 0.15394 0.16204 0.16774 0.17557 0.18179 0.18820 0.19295 0.19641 0.20113 0.21236 0.21833 0.22383 0.23073 0.23408 0.24096 0.24711 0.25325 0.25433 0.26333 0.26777 0.27866 0.28083 0.28665 0.29109 0.30243 0.30521 0.31383 0.31600 0.32392 0.33108 0.33766 0.34328 0.35409 0.35988 0.36112 0.36707 0.37260 0.37285 0.37990 0.38180 0.39004 0.39418 0.39654 0.41065 0.41314 0.41968 0.42758 0.43355 0.44506 0.44908 0.45763 0.46035 0.46726 0.47190 0.48144 0.48517 0.49310 0.50259 0.51819 0.53281 0.53530 0.56486 0.56655 0.57260 0.59053 0.59285 0.60927 0.61194 0.61984 0.62976 0.64420 0.65633 0.66546 0.67632 0.68745 0.71345 0.72292 0.72914 0.73611 0.74868 0.76057 0.77847 0.79003 0.79834 0.81356 0.83634 0.85075 0.86244 0.87267 0.87984 0.88327 0.89829 0.91425 0.92976 0.93898 0.94726 0.97219 0.98216 0.98528 1.00184 1.01287 1.02219 1.03078 1.03637 1.05192 1.06687 1.07486 1.10267 1.10823 1.12313 1.13274 1.14892 1.16186 1.17653 1.18666 1.20028 1.22371 1.25464 1.27846 1.29253 1.30223 1.31474 1.37518 1.40439 1.46112 1.46449 1.56264 1.62375 1.66612 1.69528 1.70583 1.77800 1.82000 22.27460 22.36627 22.40510 22.48025 22.50276 22.54968 22.56742 22.58268 22.59632 22.59955 22.62558 22.64727 22.67436 22.67483 22.68653 22.77448 41.44217 41.50159 41.51017 41.52081 41.53734 41.55056 41.59647 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.280012 -0.414310 -0.278589 -0.223658 -0.232393 -0.434621 -0.283492 -0.051473 -0.440176 -0.549205 -0.311663 -0.534052 0.319886 0.164856 0.169866 -0.777434 0.168143 0.223679 -0.370447 -0.342675 -0.223291 -0.217442 0.087523 0.262013 0.206716 0.266781 0.262654 0.257886 0.224230 0.264025 0.308641 0.223990 0.240829 0.262936 0.252685 0.382726 0.266623 0.267062 0.237223 0.236183 0.407778 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 O O O O O O O C C C C C C C C C C C C C C C C -0.280012 -0.031584 -0.278589 -0.223658 -0.232393 -0.026843 -0.283492 0.210540 0.033321 -0.028665 0.176592 -0.001421 0.319886 0.164856 0.169866 -0.020984 0.168143 0.223679 -0.103825 -0.075613 0.013932 0.018741 0.087523 0.00000 1.56620321e+00 8.74130037e-01 -3.99032894e-01 2.52656523e+02 1.35191181e+01 2.08520523e+02 2.65509558e+01 -8.71754582e+00 1.25559455e+02 -1.7022 -0.0005 0.0001 0.0005 6.4568 13.1454 24.8087 29.7515 37.8861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7454 29.7352 37.8739 54.4432 59.7069 76.1080 83.9674 87.9759 115.8057 125.7841 138.1861 143.1919 153.7958 165.6137 177.1283 199.5626 202.4000 232.4356 242.3609 260.6942 272.9644 341.4097 355.2790 364.8732 391.4076 406.2741 408.0121 485.7169 498.4359 507.5235 533.3028 544.0751 564.4549 577.5306 619.8132 629.3713 646.2190 658.7720 670.9349 708.8611 758.7211 764.0112 782.7450 788.9285 808.2473 827.1077 851.2766 863.3451 882.9305 900.5198 943.5782 950.3287 957.8639 972.5548 993.4047 1001.6926 1005.3740 1022.6301 1030.3127 1041.1124 1046.5683 1081.2120 1084.8474 1117.7554 1123.9966 1131.8430 1175.9750 1190.2907 1202.7247 1216.6846 1227.9995 1241.4726 1247.9334 1253.5583 1276.5188 1278.3258 1310.8406 1313.0822 1339.1681 1354.1125 1371.4337 1373.5501 1379.9558 1383.2000 1409.7160 1431.8511 1436.5847 1436.9849 1447.6214 1450.3844 1471.7233 1474.7873 1478.7737 1579.2888 1595.1644 1607.4863 1613.3309 1628.8506 1668.2366 2816.1733 2963.3679 2981.3165 2983.7687 2990.5281 2997.1238 3011.5925 3048.0432 3053.2746 3061.5747 3073.8861 3077.9797 3129.9346 3137.0294 3150.9719 3164.4192 3174.7898 3511.5783 4.6110 8.1860 7.5834 6.2611 7.1168 5.3596 4.8048 5.4667 6.8936 2.1945 3.2914 4.4126 1.8788 3.2840 3.4028 4.4226 6.8584 5.5099 4.9572 3.9597 4.4398 8.0196 2.6472 4.4386 3.0235 5.6562 3.7199 3.5813 3.0358 2.2673 2.7886 4.4629 4.4566 3.9511 3.6625 6.4345 1.4001 5.8413 6.0686 3.9574 3.5641 1.5948 2.4746 2.0282 5.6014 2.6895 3.1726 3.2494 2.5321 1.4619 4.5057 1.7110 2.1923 1.4150 1.7380 1.3539 1.2365 1.6930 3.1136 3.1389 3.9029 2.6509 3.0351 2.0360 1.9749 2.0759 1.0614 1.5890 1.1863 1.4747 2.6624 1.6981 1.4997 1.8771 1.4940 1.5145 1.2473 1.4832 1.4063 1.3886 1.4955 1.4104 6.4796 1.6636 1.6449 2.2600 1.0947 1.0917 1.1053 1.0514 1.1203 1.7333 1.3562 7.1109 5.6067 6.2079 6.6102 11.8704 8.2171 1.0730 1.0624 1.0397 1.0647 1.0620 1.0635 1.0801 1.0967 1.0956 1.0953 1.1037 1.0971 1.1003 1.0860 1.0906 1.0952 1.1001 1.0640 0.0017 0.0043 0.0064 0.0109 0.0149 0.0183 0.0200 0.0249 0.0545 0.0205 0.0370 0.0533 0.0262 0.0531 0.0629 0.1038 0.1655 0.1754 0.1716 0.1586 0.1949 0.5507 0.1969 0.3482 0.2729 0.5501 0.3649 0.4978 0.4444 0.3441 0.4673 0.7784 0.8366 0.7765 0.8290 1.5017 0.3445 1.4936 1.6095 1.1716 1.2088 0.5485 0.8933 0.7438 2.1559 1.0841 1.3546 1.4270 1.1630 0.6985 2.3636 0.9104 1.1851 0.7886 1.0105 0.8004 0.7364 1.0432 1.9474 2.0046 2.5187 1.8258 2.1045 1.4987 1.4700 1.5669 0.8648 1.3264 1.0110 1.2862 2.3655 1.5421 1.3760 1.7379 1.4343 1.4582 1.2627 1.5068 1.4859 1.5001 1.6572 1.5677 7.2699 1.8753 1.9260 2.7300 1.3311 1.3282 1.3648 1.3031 1.4297 2.2212 1.7473 10.4496 8.4056 9.4512 10.1370 18.5557 13.4737 5.0137 5.4971 5.4448 5.5847 5.5960 5.6286 5.7717 6.0031 6.0180 6.0490 6.1444 6.1237 6.3510 6.2970 6.3796 6.4617 6.5327 7.7303 0.8758 2.9042 2.0877 1.0586 0.8320 4.2375 0.9879 0.5523 0.3172 0.8222 5.3075 3.8224 5.5208 0.4682 1.9748 10.0615 2.8303 2.3267 3.1048 2.7617 23.3926 2.5261 6.0148 2.8991 11.2610 1.5436 8.5665 22.5907 10.9522 25.1359 7.1050 15.7921 7.0170 20.5012 18.6756 7.8851 126.3023 19.3749 4.0032 48.8239 12.4158 14.7203 30.9490 31.8553 4.2049 1.9949 16.2141 1.3901 3.7494 1.9511 8.4328 26.5628 1.8526 2.2972 15.7868 2.6224 194.5299 46.7657 192.6410 160.0850 18.9883 171.2172 193.5503 13.6645 15.0465 1.8384 1.5168 31.4084 5.7515 6.7992 104.3294 41.6886 55.4050 267.8877 55.5274 14.6045 7.0110 104.7124 16.6362 13.2983 44.8992 91.7981 6.2576 3.9138 51.1239 6.7042 53.5273 20.3072 4.2551 21.7981 22.5319 33.1647 0.9560 24.5013 95.5111 152.8912 133.4972 201.3554 192.5677 1709.0789 88.7100 3.0455 22.7011 14.3464 14.0314 15.7928 5.9742 9.2989 5.9300 14.5020 14.3004 14.2228 2.0903 8.0162 8.7498 19.1350 28.3886 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.03 -0.05 0.00 0.17 -0.03 0.04 0.07 0.05 0.04 -0.01 0.00 -0.09 -0.12 -0.05 0.05 0.16 0.00 -0.08 0.09 0.01 0.01 0.00 0.00 0.01 -0.02 0.00 0.02 0.03 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.02 0.02 -0.07 0.00 0.02 0.05 0.00 -0.04 -0.07 0.13 -0.02 -0.32 0.00 -0.02 -0.04 -0.01 0.00 0.05 0.00 -0.02 -0.10 -0.02 0.02 0.08 0.00 0.00 -0.07 -0.01 0.02 0.02 -0.02 -0.02 0.10 0.03 0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 0.03 -0.02 0.04 0.03 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