Gaussian 09 GINC-KIMIK2022 CBGUSER 000240205 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,11,12,8,9,14,13,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s4;s1s6;s5;s5;s2;s7;s7;s3;s10s13;s10;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28716.inp" -scrdir="/scratch/" chk=000240205.chk nprocshared=4 mem=7GB #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 000240205 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 16 16 16 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 1 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 5 7 4 10 4 13 5 6 8 9 7 16 17 11 12 18 19 20 21 22 23 14 15 24 25 26 27 28 29 30 14 33 34 31 32 35 36 37 1.4528 1.4598 1.4246 1.4561 1.428 1.4432 1.5794 1.5368 1.5224 1.5213 1.5448 1.1003 1.1043 1.5251 1.5281 1.0979 1.0972 1.0953 1.0959 1.0986 1.0956 1.5348 1.5206 1.1129 1.0972 1.0981 1.0927 1.0977 1.0922 1.0978 1.5274 1.1032 1.1053 1.1098 1.103 1.0992 1.094 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 4 4 2 2 2 3 3 5 1 1 1 4 4 8 4 4 4 7 7 16 1 1 1 6 6 11 5 5 5 18 18 19 5 5 5 21 21 22 2 2 2 14 14 15 7 7 7 25 25 26 7 7 7 28 28 29 3 3 3 14 14 33 10 10 10 13 13 31 10 10 10 35 35 36 1 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 13 3 5 6 5 6 6 4 8 9 8 9 9 7 16 17 16 17 17 6 11 12 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 14 15 24 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 33 34 33 34 34 13 31 32 31 32 32 35 36 37 36 37 37 112.9764 116.4365 115.7093 109.6986 107.4518 112.6873 107.3559 112.5803 106.7529 104.8798 105.8145 107.6018 112.0021 112.5499 113.289 104.9946 112.2359 110.0492 111.7683 111.2325 106.6399 105.995 104.6286 107.1886 113.4947 112.2392 112.559 110.8634 111.0943 111.035 107.3096 107.4017 108.9873 111.2083 111.1231 110.7442 107.1121 108.9902 107.5144 108.8745 103.4066 107.4568 113.4899 111.2816 111.8235 110.9908 110.5667 112.0041 106.1952 108.6785 108.1907 111.0329 112.2552 110.2514 108.3667 106.5868 108.1372 110.1988 108.8835 101.8466 112.6168 112.7241 109.9956 109.0654 109.417 111.2204 109.3417 111.4089 106.3306 111.0881 111.8296 110.8784 108.2246 106.2211 108.3837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 7 7 5 5 5 10 10 10 4 4 4 13 13 13 4 4 4 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 4 4 4 16 16 16 17 17 17 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 11 11 11 2 2 2 15 15 15 24 24 24 2 2 2 14 14 14 24 24 24 3 3 3 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 5 5 5 7 7 7 4 4 4 10 10 10 4 4 4 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 4 8 9 6 11 12 3 5 6 14 15 24 2 5 6 14 33 34 1 8 9 1 8 9 1 8 9 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 11 12 1 11 12 1 11 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 32 13 31 32 13 31 32 35 36 37 35 36 37 35 36 37 10 31 32 10 31 32 10 31 32 -8.6695 -127.2341 111.3688 19.0863 139.3137 -100.9662 54.2956 170.6991 -71.9836 -55.5273 -176.4932 65.1104 -53.7895 -170.2535 72.5505 55.5381 -68.443 175.3884 115.827 -129.8744 -0.8604 -126.2397 -11.9411 117.0729 -5.2953 109.0032 -121.9827 -101.6378 19.9815 138.5701 133.6454 -104.7352 13.8533 16.0921 137.7115 -103.7 56.4588 175.688 -62.8473 -57.2639 61.9654 -176.57 174.1105 -66.6603 54.8043 176.311 -64.4624 54.9644 -68.6369 50.5897 170.0165 59.7065 178.9331 -61.6401 -21.1107 -135.3835 95.5902 -143.0351 102.6921 -26.3342 97.8902 -16.3825 -145.4088 -57.2217 60.3614 -178.8911 57.8652 175.4483 -63.8043 -173.2716 -55.6885 65.059 69.2366 -169.2891 -48.6592 -46.7461 74.7282 -164.6419 -176.2588 -54.7846 65.8454 52.8045 -66.7584 176.068 167.3715 47.8087 -69.3649 -65.4509 174.9862 57.8127 56.0475 177.0821 -61.8264 -61.7403 59.2943 -179.6141 171.3658 -67.5996 53.4919 -53.4666 66.1429 -176.6178 68.3265 -172.064 -54.8247 -166.4978 -46.8884 70.3509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8633 LenP2D= 28835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.56D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00242 0.00395 0.00439 0.00475 0.00491 0.00655 0.00827 0.01168 0.02133 0.03435 0.03566 0.03650 0.03816 0.04169 0.04403 0.04485 0.05045 0.05154 0.05372 0.05526 0.05579 0.05594 0.05668 0.05690 0.05702 0.05731 0.05772 0.05834 0.05844 0.05986 0.06201 0.07000 0.07233 0.07773 0.07794 0.07966 0.08301 0.08524 0.08893 0.09053 0.11251 0.11581 0.11766 0.12751 0.13949 0.14401 0.15491 0.15729 0.15922 0.15935 0.15989 0.16000 0.16000 0.16003 0.16008 0.16018 0.16032 0.16046 0.16092 0.16101 0.16187 0.16237 0.16790 0.18321 0.19955 0.20761 0.25127 0.27653 0.27902 0.28434 0.28977 0.29713 0.29996 0.30258 0.30649 0.31279 0.32333 0.32655 0.33102 0.33261 0.33352 0.33366 0.33689 0.33780 0.33888 0.33902 0.33918 0.33946 0.33991 0.34003 0.34030 0.34148 0.34189 0.34194 0.34337 0.34380 0.34573 0.34681 0.35085 0.35703 0.36356 0.37429 0.39539 0.40905 RFO step: Lambda=-4.10820043D-08. 1 2 0.00066319 0.00000063 0.00000108 0.00000089 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.82146 2.84917 2.77836 2.81069 2.76512 2.79196 2.96123 2.93511 2.91987 2.89769 2.94089 2.08310 2.08738 2.91050 2.91387 2.08541 2.08378 2.08593 2.08704 2.07790 2.08664 2.91529 2.88872 2.10534 2.08672 2.08665 2.09114 2.08428 2.09155 2.08632 2.90772 2.10048 2.08198 2.08938 2.09318 2.08627 2.08883 2.08557 1.93532 1.99855 1.96416 1.93617 1.88225 1.94813 1.89337 1.98977 1.80589 1.80530 1.90442 1.87593 1.93976 1.99097 1.93992 1.82450 1.97741 1.89252 1.94176 1.93473 1.89234 1.83572 1.88502 1.85862 1.96560 1.96441 1.94593 1.95280 1.93581 1.88948 1.88583 1.89027 1.90889 1.92139 1.92965 1.90791 1.89932 1.90039 1.90484 1.90603 1.84550 1.90198 1.99006 1.90281 1.91534 1.93189 1.92085 1.93503 1.88644 1.89731 1.89110 1.91874 1.93996 1.91125 1.90922 1.89113 1.89271 1.92627 1.91708 1.82984 1.93198 1.95826 1.89760 1.91118 1.90453 1.92187 1.91183 1.92239 1.89184 1.92324 1.92880 1.92849 1.89794 1.88849 1.89598 0.37595 -1.69007 2.48770 -0.00949 2.09326 -2.09784 0.96107 3.03221 -1.27866 -0.95389 -3.10234 1.12303 -0.97204 -3.03646 1.24501 1.00512 -1.12982 3.11729 1.47596 -2.76591 -0.55605 -2.70893 -0.66761 1.54225 -0.58995 1.45137 -2.62196 -1.42944 0.68750 2.78909 2.64291 -1.52334 0.57825 0.59016 2.70710 -1.47449 1.09827 -3.07778 -0.98341 -0.88150 1.22563 -2.96318 -3.11916 -1.01204 1.08234 -3.08963 -0.99050 1.10682 -1.09907 1.00006 3.09737 1.11070 -3.07335 -0.97604 -0.36617 -2.41495 1.65039 -2.50652 1.72789 -0.48996 1.66950 -0.37927 -2.59712 -1.03690 1.04729 3.13926 0.98246 3.06665 -1.12456 -3.07308 -0.98889 1.10308 1.11629 -3.05042 -0.95955 -0.88643 1.23005 -2.96227 -3.11472 -0.99824 1.09264 0.94263 -1.14983 3.05887 3.00245 0.90998 -1.16449 -1.13377 3.05695 0.98247 1.05764 -3.12748 -1.02846 -1.03655 1.06151 -3.12266 3.10651 -1.07862 1.02040 -0.98297 1.10501 -3.09890 1.14318 -3.05202 -0.97275 -3.01674 -0.92875 1.15052 0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00100 -0.00088 -0.00082 -0.00082 0.00019 0.00018 0.00023 0.00013 0.00012 0.00017 0.00024 0.00023 0.00028 -0.00009 -0.00008 -0.00006 0.00001 0.00002 0.00004 -0.00008 -0.00008 -0.00006 0.00054 0.00046 0.00049 0.00043 0.00036 0.00038 0.00051 0.00043 0.00045 -0.00008 -0.00011 -0.00007 -0.00012 -0.00015 -0.00010 -0.00016 -0.00019 -0.00015 -0.00006 -0.00004 -0.00005 0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00024 0.00022 0.00018 0.00028 0.00026 0.00022 0.00018 0.00016 0.00013 0.00002 -0.00009 -0.00012 -0.00002 -0.00001 0.00004 0.00014 -0.00004 0.00002 -0.00009 -0.00010 0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00004 0.00000 0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00010 0.00000 -0.00006 0.00002 0.00015 -0.00005 -0.00005 0.00001 0.00002 -0.00021 0.00007 0.00013 -0.00003 0.00005 0.00008 -0.00006 0.00004 0.00005 -0.00016 0.00005 -0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00011 0.00000 0.00006 0.00009 -0.00011 0.00006 0.00009 0.00014 -0.00014 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00007 0.00007 0.00001 -0.00007 0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00000 0.00005 -0.00004 -0.00002 -0.00004 0.00001 -0.00002 0.00011 0.00001 -0.00008 -0.00002 0.00008 -0.00005 0.00003 -0.00004 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00006 -0.00015 -0.00001 0.00003 -0.00001 0.00001 0.00007 0.00021 0.00013 -0.00006 0.00002 0.00001 0.00006 0.00004 0.00004 -0.00023 -0.00024 -0.00026 0.00005 0.00010 0.00023 0.00009 0.00015 0.00027 0.00008 0.00014 0.00026 0.00004 0.00017 -0.00002 0.00007 0.00020 0.00001 -0.00005 0.00007 -0.00011 -0.00176 -0.00171 -0.00160 -0.00181 -0.00177 -0.00166 -0.00202 -0.00197 -0.00186 -0.00221 -0.00208 -0.00215 -0.00226 -0.00213 -0.00220 -0.00209 -0.00196 -0.00202 -0.00002 0.00001 0.00005 -0.00017 -0.00014 -0.00011 -0.00003 -0.00001 0.00003 0.00041 0.00038 0.00043 0.00043 0.00040 0.00045 0.00038 0.00035 0.00040 0.00043 0.00041 0.00039 0.00036 0.00034 0.00032 0.00043 0.00041 0.00039 -0.00007 -0.00005 0.00001 -0.00011 -0.00009 -0.00003 -0.00010 -0.00007 -0.00001 -0.00017 -0.00016 -0.00014 -0.00012 -0.00011 -0.00009 -0.00017 -0.00016 -0.00014 0.00024 0.00021 0.00014 0.00023 0.00019 0.00013 0.00016 0.00012 0.00006 2.82148 2.84908 2.77824 2.81067 2.76511 2.79200 2.96137 2.93508 2.91989 2.89760 2.94079 2.08311 2.08741 2.91050 2.91385 2.08544 2.08375 2.08597 2.08704 2.07792 2.08664 2.91533 2.88871 2.10532 2.08676 2.08667 2.09112 2.08429 2.09156 2.08635 2.90769 2.10047 2.08199 2.08939 2.09318 2.08628 2.08882 2.08558 1.93531 1.99855 1.96426 1.93617 1.88219 1.94815 1.89352 1.98972 1.80584 1.80530 1.90444 1.87572 1.93983 1.99110 1.93990 1.82455 1.97749 1.89246 1.94179 1.93478 1.89219 1.83577 1.88500 1.85865 1.96555 1.96440 1.94594 1.95270 1.93581 1.88954 1.88592 1.89016 1.90895 1.92148 1.92979 1.90778 1.89931 1.90036 1.90478 1.90602 1.84551 1.90198 1.98999 1.90288 1.91534 1.93182 1.92092 1.93502 1.88642 1.89733 1.89110 1.91878 1.93995 1.91130 1.90918 1.89112 1.89267 1.92627 1.91706 1.82994 1.93199 1.95817 1.89758 1.91126 1.90448 1.92190 1.91179 1.92240 1.89180 1.92322 1.92881 1.92852 1.89796 1.88847 1.89597 0.37589 -1.69023 2.48769 -0.00945 2.09325 -2.09783 0.96114 3.03242 -1.27854 -0.95395 -3.10232 1.12304 -0.97199 -3.03641 1.24505 1.00489 -1.13005 3.11703 1.47600 -2.76581 -0.55582 -2.70883 -0.66746 1.54253 -0.58987 1.45151 -2.62169 -1.42939 0.68767 2.78908 2.64298 -1.52314 0.57827 0.59011 2.70717 -1.47460 1.09652 -3.07950 -0.98501 -0.88331 1.22386 -2.96484 -3.12118 -1.01401 1.08048 -3.09183 -0.99258 1.10467 -1.10133 0.99793 3.09517 1.10862 -3.07531 -0.97806 -0.36619 -2.41494 1.65044 -2.50668 1.72775 -0.49006 1.66947 -0.37928 -2.59709 -1.03649 1.04767 3.13969 0.98289 3.06705 -1.12412 -3.07271 -0.98854 1.10347 1.11672 -3.05001 -0.95915 -0.88607 1.23039 -2.96195 -3.11428 -0.99783 1.09303 0.94256 -1.14988 3.05889 3.00234 0.90990 -1.16452 -1.13387 3.05687 0.98245 1.05748 -3.12763 -1.02860 -1.03667 1.06140 -3.12275 3.10634 -1.07877 1.02026 -0.98273 1.10522 -3.09876 1.14340 -3.05183 -0.97262 -3.01659 -0.92863 1.15057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.004319 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.201778e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 5 7 4 10 4 13 5 6 8 9 7 16 17 11 12 18 19 20 21 22 23 14 15 24 25 26 27 28 29 30 14 33 34 31 32 35 36 37 1.4931 1.5077 1.4702 1.4874 1.4632 1.4774 1.567 1.5532 1.5451 1.5334 1.5563 1.1023 1.1046 1.5402 1.542 1.1036 1.1027 1.1038 1.1044 1.0996 1.1042 1.5427 1.5286 1.1141 1.1042 1.1042 1.1066 1.103 1.1068 1.104 1.5387 1.1115 1.1017 1.1057 1.1077 1.104 1.1054 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 4 4 2 2 2 3 3 5 1 1 1 4 4 8 4 4 4 7 7 16 1 1 1 6 6 11 5 5 5 18 18 19 5 5 5 21 21 22 2 2 2 14 14 15 7 7 7 25 25 26 7 7 7 28 28 29 3 3 3 14 14 33 10 10 10 13 13 31 10 10 10 35 35 36 1 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 13 3 5 6 5 6 6 4 8 9 8 9 9 7 16 17 16 17 17 6 11 12 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 14 15 24 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 33 34 33 34 34 13 31 32 31 32 32 35 36 37 36 37 37 110.8859 114.5083 112.5378 110.9346 107.8451 111.6199 108.4822 114.0052 103.4697 103.4359 109.1154 107.4827 111.1399 114.0743 111.1494 104.5359 113.2972 108.4333 111.2544 110.8517 108.4232 105.1789 108.0038 106.4912 112.6204 112.5523 111.4936 111.8874 110.9137 108.259 108.0499 108.3043 109.3713 110.0877 110.561 109.3155 108.823 108.8843 109.1391 109.2076 105.7394 108.9757 114.0219 109.0228 109.7407 110.6893 110.0569 110.8688 108.0853 108.7076 108.3518 109.9357 111.1514 109.5065 109.3901 108.354 108.4441 110.3669 109.8406 104.8418 110.6943 112.1999 108.7246 109.5023 109.1216 110.115 109.5398 110.1448 108.3942 110.1937 110.5122 110.4944 108.7441 108.2028 108.6315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 7 5 5 5 10 10 10 4 4 4 13 13 13 4 4 4 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 4 4 4 16 16 16 17 17 17 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 11 11 11 2 2 2 15 15 15 24 24 24 2 2 2 14 14 14 24 24 24 3 3 3 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 5 5 5 7 7 7 4 4 4 10 10 10 4 4 4 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 4 8 9 6 11 12 3 5 6 14 15 24 2 5 6 14 33 34 1 8 9 1 8 9 1 8 9 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 11 12 1 11 12 1 11 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 32 13 31 32 13 31 32 35 36 37 35 36 37 35 36 37 10 31 32 10 31 32 10 31 21.5403 -96.8341 142.5347 -0.5435 119.9349 -120.1972 55.0652 173.7328 -73.262 -54.6537 -177.751 64.3447 -55.6939 -173.9761 71.3341 57.5889 -64.7337 178.6078 84.566 -158.475 -31.8593 -155.2101 -38.2511 88.3646 -33.8016 83.1574 -150.227 -81.9007 39.3909 159.8033 151.4275 -87.281 33.1314 33.8138 155.1054 -84.4822 62.9265 -176.344 -56.3451 -50.5063 70.2231 -169.7779 -178.7149 -57.9854 62.0135 -177.0225 -56.7513 63.416 -62.9721 57.2991 177.4664 63.6386 -176.0902 -55.9228 -20.9801 -138.3662 94.5604 -143.6129 99.001 -28.0724 95.6553 -21.7308 -148.8043 -59.4101 60.0051 179.8663 56.2909 175.7061 -64.4328 -176.0747 -56.6594 63.2017 63.9586 -174.7761 -54.9779 -50.7889 70.4764 -169.7254 -178.46 -57.1948 62.6034 54.0088 -65.8807 175.2605 172.0277 52.1382 -66.7206 -64.9604 175.1501 56.2913 60.5985 -179.1913 -58.9266 -59.39 60.8201 -178.9152 177.9897 -61.8002 58.4646 -56.3202 63.3127 -177.5539 65.4992 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,11,12,8,9,14,13,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s4;s1s6;s5;s5;s2;s7;s7;s3;s10s13;s10;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.338315 0.000000 3.427642 2.332392 0.000000 2.404924 1.424636 1.427952 0.000000 1.452838 2.423559 2.424671 1.579384 0.000000 2.400050 2.465775 2.466955 1.536754 2.501056 0.000000 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0.000000 2.433898 2.501360 2.530343 1.553196 2.449858 0.000000 1.507718 3.120107 3.746960 2.459205 2.471334 1.556252 0.000000 2.475390 3.797057 2.749543 2.566979 1.545129 3.165463 3.322532 0.000000 2.440507 2.752482 3.291108 2.601379 1.533394 3.799623 3.687830 2.539371 0.000000 4.393667 1.487352 2.897136 2.487589 3.829028 3.140683 4.098537 5.000092 4.172796 0.000000 2.465927 4.617525 4.777728 3.731034 3.530026 2.576403 1.540171 3.826178 4.839976 5.520684 0.000000 2.443508 3.314086 4.739096 3.326790 3.513649 2.576863 1.541956 4.679018 4.322316 4.090028 2.547558 0.000000 4.822665 2.857064 1.477442 2.445639 3.806152 3.117534 4.574519 4.200542 4.548976 2.516439 5.620220 5.321248 0.000000 5.219755 2.470209 2.476450 2.905503 4.289548 3.753981 5.022211 5.094004 4.649703 1.542707 6.313482 5.362785 1.538697 0.000000 5.281751 2.404679 4.268063 3.767993 4.838659 4.467061 5.120617 6.166874 4.777161 1.528647 6.612204 4.725526 3.903809 2.576185 0.000000 3.332441 2.675749 3.059856 2.232006 3.418853 1.102330 2.209259 4.238276 4.613695 2.803795 3.166578 2.643864 3.138540 3.540689 4.083512 0.000000 2.995701 3.410103 2.603375 2.171986 2.873113 1.104594 2.205861 3.024051 4.359145 3.951521 2.611721 3.473325 3.199585 4.219542 5.384650 1.790219 0.000000 2.775606 4.180499 2.862533 2.764013 2.208289 2.854037 3.149285 1.103552 3.510109 5.211878 3.323783 4.654133 4.149734 5.262278 6.528524 3.906122 2.361641 0.000000 3.441667 4.049548 2.551230 2.906511 2.195388 3.804737 4.258522 1.102691 2.784670 5.114689 4.854681 5.563335 3.964165 4.902436 6.272479 4.790590 3.605756 1.785453 0.000000 2.667180 4.599223 3.832678 3.504706 2.162081 3.995002 3.764477 1.103825 2.776922 5.915662 4.041161 5.059394 5.294157 6.117664 6.972672 5.092073 3.881683 1.789244 1.800501 0.000000 3.410218 2.988593 3.080402 2.878614 2.175848 4.307581 4.525381 2.815486 1.104412 4.201474 5.689716 5.220220 4.265548 4.340425 4.791022 5.069597 4.763094 3.818443 2.609847 3.193189 0.000000 2.662367 2.428677 3.762933 2.839492 2.178229 3.962206 3.742393 3.497524 1.099575 3.807828 5.063642 3.969683 4.796099 4.567987 4.111348 4.582094 4.743167 4.357732 3.812674 3.759632 1.792323 0.000000 2.700909 3.807984 4.215630 3.542922 2.165794 4.550779 4.155474 2.740843 1.104203 5.254785 5.074447 4.815155 5.558274 5.745034 5.805869 5.450459 5.015263 3.770079 3.065754 2.519790 1.796772 1.795684 0.000000 4.510750 2.128631 3.312521 2.780002 4.218455 2.836068 3.838919 5.334346 4.852273 1.114099 5.130477 3.719370 2.788194 2.177517 2.174498 2.141236 3.627637 5.337096 5.590929 6.260652 5.037359 4.511274 5.887392 0.000000 2.712544 4.951633 4.581888 3.801862 3.453561 2.806924 2.189342 3.286991 4.851737 5.897922 1.104245 3.508454 5.537530 6.454024 7.119851 3.591068 2.448170 2.589598 4.280713 3.458025 5.592932 5.303960 5.013491 5.598779 0.000000 2.707849 5.252194 5.654987 4.508409 4.026009 3.528266 2.181260 4.355988 5.125701 6.269519 1.104206 2.769096 6.586948 7.180990 7.212146 4.106041 3.678372 4.010174 5.444430 4.312370 6.087051 5.284594 5.163089 5.931480 1.787640 0.000000 3.442706 5.107320 5.259350 4.291056 4.414965 2.875148 2.193379 4.724075 5.770676 5.760378 1.106582 2.834888 5.857788 6.554071 6.867594 3.118823 2.816204 4.085071 5.684410 5.049658 6.572648 5.920825 6.103477 5.167976 1.796588 1.792546 0.000000 2.711594 2.587553 4.473295 3.063345 3.437688 2.753405 2.180343 4.823468 3.965525 3.298623 3.501637 1.102953 4.945558 4.702137 3.716972 2.693299 3.815597 4.975938 5.563215 5.296785 4.769819 3.400005 4.608575 3.079147 4.345466 3.788986 3.827971 0.000000 3.426573 3.982771 5.290637 3.989522 4.431806 2.929501 2.198693 5.489753 5.354504 4.429853 2.791869 1.106798 5.642495 5.692682 5.069087 2.636348 3.704095 5.289899 6.360518 5.936670 6.194679 5.006173 5.893520 3.793539 3.825298 3.087945 2.628153 1.803353 0.000000 2.629686 4.095826 5.578351 4.133457 3.947270 3.518451 2.175641 5.069200 4.554133 5.016301 2.808813 1.104036 6.301336 6.321246 5.487645 3.724555 4.331776 5.134257 6.027710 5.222932 5.566313 4.156248 4.820261 4.746503 3.795309 2.576766 3.226962 1.789491 1.793626 0.000000 5.522288 2.756296 2.752674 3.305269 4.417955 4.467691 5.608456 5.192669 4.439269 2.172531 6.955617 5.970416 2.174412 1.105651 2.763512 4.437083 4.941676 5.555429 4.835871 6.152713 3.911066 4.368859 5.508423 3.088244 7.042180 7.755501 7.329003 5.230967 6.445608 6.832094 0.000000 6.205112 3.433473 3.435697 3.906288 5.355054 4.515606 5.841484 6.123869 5.748454 2.186821 7.076907 6.067818 2.183675 1.107661 2.892262 4.083333 4.921125 6.196399 5.917877 7.170112 5.430439 5.611962 6.846639 2.490893 7.253361 7.983055 7.178452 5.401272 6.235766 7.073030 1.795072 0.000000 4.947095 3.284776 2.129104 2.747420 4.197459 2.816774 4.366699 4.557252 5.192759 2.815527 5.243065 5.095167 1.111529 2.193596 4.275546 2.592939 2.754381 4.254993 4.511118 5.647526 5.093280 5.406613 6.169357 2.627640 5.200616 6.279907 5.283464 4.867652 5.214130 6.142136 3.101786 2.508940 0.000000 5.670051 3.836814 2.056831 3.350101 4.513249 4.067418 5.524578 4.617678 5.168781 3.492818 6.463109 6.377447 1.101734 2.205098 4.750677 4.158409 3.945734 4.554021 4.143860 5.699709 4.697011 5.541594 6.121614 3.824789 6.237328 7.446439 6.710680 6.026007 6.707072 7.337759 2.501566 2.591387 1.798766 0.000000 5.498829 2.649066 4.393493 4.026973 4.875254 5.028095 5.627577 6.172291 4.491603 2.172722 7.156212 5.343801 4.187841 2.830635 1.104007 4.844939 5.914844 6.695272 6.151677 6.919464 4.335348 3.809045 5.485596 3.093693 7.583135 7.706577 7.548079 4.311414 5.852636 5.999981 2.565803 3.276167 4.798288 4.894485 0.000000 6.285863 3.385984 4.956973 4.633701 5.836727 5.197628 5.976036 7.097928 5.844709 2.177785 7.412310 5.532170 4.285832 2.847231 1.105359 4.641208 6.044829 7.379685 7.151254 7.959878 5.788808 5.210369 6.889113 2.529807 7.931093 8.064831 7.544571 4.562159 5.704469 6.343909 3.108224 2.723432 4.552728 5.031516 1.795811 0.000000 5.080432 2.639304 4.857920 4.044361 4.938745 4.538961 4.878203 6.389596 4.855738 2.176261 6.357088 4.179484 4.686797 3.526227 1.103635 4.134835 5.565939 6.755538 6.661645 7.089651 5.091593 4.029455 5.790103 2.506916 7.005703 6.826431 6.600990 3.109580 4.505512 4.819928 3.779820 3.885227 4.934280 5.629635 1.788313 1.794243 0.000000 0.8477954 0.4930908 0.4342497 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8641 LenP2D= 28767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.84D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.826547984541 -694.949198223332 -0.122650238790 -695.206799306129 -0.257601082798 -695.215462968842 -0.008663662713 -695.220253376040 -0.004790407198 -695.220343298363 -0.000089922323 -695.220352893348 -0.000009594984 -695.220354084247 -0.000001190900 -695.220586122645 -0.000232038398 -695.220586991622 -0.000000868977 -695.220586907764 0.000000083858 -695.220587073134 -0.000000165370 -695.220587076254 -0.000000003120 -695.220587076607 -0.000000000353 -695.220587076593 0.000000000013 -695.220587076599 -0.000000000005 -695.220587077 16 6.925283578181e+02 -4.000764583337e+03 1.424036538156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23006033e+00 -6.65793935e-01 -7.53556644e-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 8 8 8 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 1 0.017832277 0.004904385 0.002195290 0.000730239 -0.006625604 0.022074254 0.007633435 0.023152091 -0.002011098 0.006111075 0.003909332 0.000825493 -0.002043693 0.001540075 -0.001193005 0.003178321 -0.004298536 -0.008783062 0.003599016 -0.006380082 -0.003906744 -0.003455666 0.009679224 -0.002284721 -0.005834887 -0.001363487 0.009264008 -0.005854802 -0.001524308 0.002547104 0.005016434 -0.001199079 -0.002536842 -0.000066018 -0.005249674 0.005355044 -0.004559229 0.008293647 -0.006326064 -0.007813296 0.002127517 -0.000394946 -0.002462396 -0.005696953 0.002836547 0.000049086 -0.002599014 0.001341041 0.002151090 0.002676683 0.000728833 0.000046985 -0.000909295 -0.002891192 -0.002628443 0.002554850 0.001453799 0.004258961 -0.000756830 0.005480924 -0.003921777 0.003432436 0.001995049 -0.000441536 -0.001391783 -0.000067887 0.005592304 0.003943234 -0.000188012 -0.005783539 -0.000727644 -0.002209546 -0.002722747 0.003995470 -0.002388478 0.002873456 -0.001886162 0.003553802 -0.000908872 -0.006929142 -0.005410734 -0.004992939 0.000253220 0.001416817 -0.000598422 -0.007951117 -0.005440258 0.004804069 0.001051872 0.000437040 0.002902796 -0.002090753 0.000121157 -0.000727432 -0.002639691 -0.002877726 -0.003423101 -0.004366363 -0.005267940 -0.004672497 -0.005233732 -0.003918513 0.000225294 0.004889548 -0.000646780 -0.006400572 -0.002563005 -0.003096957 0.002307027 -0.004021328 0.000214301 0.023152091 0.005253878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.234909012912 -695.234930744927 -0.000021732015 -695.234930396581 0.000000348346 -695.234931003345 -0.000000606764 -695.234931018789 -0.000000015443 -695.234931022739 -0.000000003951 -695.234931022753 -0.000000000014 -695.234931022753 0.000000000000 -695.234931023 8 6.917421011115e+02 -3.979126146379e+03 1.413741425955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13244 0.85927 0.94496 0.94640 1.18417 1.06165 1.14656 0.39667 0.26719 0.36667 1.13240 0.85927 0.94084 0.95083 1.04856 1.22268 1.13633 0.26044 0.37157 0.35982 1.13239 0.85929 0.94336 0.92861 1.07626 1.10955 1.22630 0.26787 0.33443 0.37050 1.17464 0.81371 0.75910 0.49290 0.82163 0.77529 0.83170 -0.00462 0.03565 0.04315 1.17453 0.81379 0.74740 0.48652 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0.51118 0.26627 0.50942 0.26102 0.50976 0.28737 0.50868 0.23905 0.51000 0.30028 0.50949 0.26122 0.50955 0.26556 0.50980 0.28941 0.51552 0.29091 0.51652 0.25339 0.50809 0.26315 0.50864 0.28763 0.50866 0.25873 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 O O O 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 H -0.305987 -0.282747 -0.248572 0.256843 0.279261 -0.610540 0.396333 -0.712979 -0.724900 0.029159 -0.728101 -0.737507 -0.341643 -0.393413 -0.718102 0.227876 0.245396 0.214365 0.231267 0.222308 0.210771 0.251719 0.214979 0.183527 0.222546 0.229563 0.202874 0.252263 0.189713 0.229286 0.224888 0.200788 0.193576 0.230091 0.228756 0.203732 0.232611 0.00000 -1.11733679e+00 -4.71462938e-01 -1.04359210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8400 -1.1983 -2.6525 4.0666 -87.9054 -92.3457 -92.0796 0.9987 -0.2866 2.0629 2.8715 -1.5688 -1.3027 0.9987 -0.2866 2.0629 -36.7339 2.5753 -4.5006 -0.8303 0.4537 -11.4005 -7.1034 4.1463 2.5006 3.4662 -2242.8449 -1163.7600 -757.5983 -4.5544 37.2093 -1.2822 -0.9945 30.3217 -8.8883 -548.5575 -500.3607 -310.0562 -7.7040 16.4444 -1.4653 0 -695.234931 6.208E-9 1.94E-5 2.1348955,-1.1663771,-0.9685185,0.7425328,-0.2131048,1.5337504 C01 [X(C12H22O3)] -1.1173368 -0.4714629 -1.0435921 @ 0.000038593 -0.000052229 0.000001440 0.000035445 0.000024881 -0.000021917 0.000022370 -0.000056754 0.000002931 -0.000069467 0.000013429 0.000008338 -0.000027810 0.000054458 0.000009941 0.000045458 -0.000028275 0.000054694 -0.000045738 0.000039641 -0.000011647 -0.000020289 0.000022483 0.000001535 0.000034126 -0.000026487 -0.000046355 0.000020646 -0.000016993 0.000006803 0.000003497 -0.000013748 -0.000027607 0.000003267 0.000022945 -0.000010188 -0.000014499 0.000014167 0.000009218 0.000001174 0.000007054 -0.000001487 -0.000007144 0.000002976 -0.000002714 -0.000006712 0.000004182 -0.000019159 -0.000019393 0.000007626 -0.000016335 0.000008543 -0.000006350 0.000000073 -0.000000454 -0.000010724 0.000002868 0.000010631 0.000004669 0.000003807 0.000006311 0.000002812 0.000010916 -0.000004256 -0.000006293 0.000012380 0.000007007 -0.000009028 0.000003043 -0.000000609 0.000001023 0.000013365 -0.000005637 0.000021041 -0.000008965 0.000005605 0.000002999 -0.000007237 -0.000007685 0.000007718 -0.000003692 -0.000004377 -0.000005448 -0.000006390 0.000001407 -0.000001826 -0.000012383 0.000006647 -0.000008392 -0.000004690 -0.000000818 -0.000002998 0.000013383 -0.000005388 0.000002179 0.000007028 -0.000007095 0.000007512 0.000006404 -0.000025321 -0.000000843 0.000009570 0.000007900 -0.000004466 0.000010632 0.000005789 -0.000004881 0.000005638 0.000008276 -0.000008065 0.000006757 192.12659999999994 AuxInfo=1/0/N:15,11,12,8,9,14,13,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s4;s1s6;s5;s5;s2;s7;s7;s3;s10s13;s10;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000240205 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,11,12,8,9,14,13,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s4;s1s6;s5;s5;s2;s7;s7;s3;s10s13;s10;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29559.inp" -scrdir="/scratch/" chk=000240205-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240205 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 16 16 16 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 1 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000154 0.000038 0.015746 0.005158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.4077170756 194 448 194 59 59 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 37 37 37 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 0 192.12659999999994 AuxInfo=1/0/N:15,11,12,8,9,14,13,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s4;s1s6;s5;s5;s2;s7;s7;s3;s10s13;s10;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.045218 0.000000 3.653472 2.416617 0.000000 2.402500 1.470247 1.463239 0.000000 1.493053 2.455442 2.459747 1.567015 0.000000 2.433898 2.501360 2.530343 1.553195 2.449859 0.000000 1.507718 3.120106 3.746960 2.459204 2.471334 1.556252 0.000000 2.475389 3.797057 2.749543 2.566979 1.545128 3.165463 3.322532 0.000000 2.440507 2.752482 3.291108 2.601379 1.533393 3.799623 3.687830 2.539370 0.000000 4.393666 1.487352 2.897136 2.487588 3.829028 3.140683 4.098536 5.000091 4.172795 0.000000 2.465926 4.617524 4.777728 3.731034 3.530027 2.576403 1.540171 3.826178 4.839975 5.520683 0.000000 2.443508 3.314085 4.739095 3.326789 3.513649 2.576863 1.541955 4.679018 4.322315 4.090027 2.547557 0.000000 4.822665 2.857065 1.477442 2.445638 3.806152 3.117534 4.574518 4.200542 4.548976 2.516439 5.620220 5.321248 0.000000 5.219756 2.470210 2.476450 2.905503 4.289549 3.753982 5.022212 5.094004 4.649704 1.542707 6.313482 5.362785 1.538697 0.000000 5.281751 2.404679 4.268063 3.767993 4.838659 4.467061 5.120616 6.166874 4.777161 1.528647 6.612203 4.725525 3.903809 2.576186 0.000000 3.332441 2.675749 3.059856 2.232006 3.418854 1.102331 2.209259 4.238276 4.613695 2.803795 3.166578 2.643864 3.138540 3.540690 4.083512 0.000000 2.995701 3.410103 2.603375 2.171985 2.873113 1.104594 2.205860 3.024051 4.359145 3.951520 2.611722 3.473325 3.199585 4.219542 5.384650 1.790219 0.000000 2.775605 4.180498 2.862533 2.764013 2.208289 2.854037 3.149284 1.103553 3.510109 5.211878 3.323783 4.654133 4.149734 5.262278 6.528524 3.906122 2.361640 0.000000 3.441667 4.049549 2.551230 2.906512 2.195388 3.804737 4.258522 1.102691 2.784670 5.114689 4.854681 5.563334 3.964165 4.902436 6.272480 4.790590 3.605756 1.785453 0.000000 2.667180 4.599223 3.832678 3.504706 2.162081 3.995001 3.764477 1.103825 2.776922 5.915662 4.041162 5.059393 5.294157 6.117664 6.972672 5.092073 3.881683 1.789244 1.800501 0.000000 3.410219 2.988593 3.080402 2.878615 2.175848 4.307581 4.525381 2.815486 1.104413 4.201474 5.689716 5.220220 4.265547 4.340425 4.791022 5.069598 4.763094 3.818443 2.609847 3.193189 0.000000 2.662367 2.428676 3.762933 2.839492 2.178229 3.962206 3.742393 3.497524 1.099575 3.807827 5.063641 3.969683 4.796099 4.567988 4.111348 4.582094 4.743167 4.357732 3.812675 3.759632 1.792324 0.000000 2.700909 3.807984 4.215630 3.542923 2.165793 4.550779 4.155474 2.740843 1.104203 5.254784 5.074447 4.815155 5.558274 5.745034 5.805868 5.450459 5.015263 3.770079 3.065754 2.519790 1.796772 1.795684 0.000000 4.510750 2.128631 3.312521 2.780002 4.218456 2.836068 3.838919 5.334346 4.852272 1.114099 5.130477 3.719370 2.788194 2.177517 2.174498 2.141237 3.627637 5.337096 5.590929 6.260652 5.037358 4.511273 5.887392 0.000000 2.712544 4.951633 4.581888 3.801862 3.453561 2.806924 2.189342 3.286991 4.851737 5.897922 1.104246 3.508454 5.537530 6.454025 7.119851 3.591068 2.448170 2.589597 4.280712 3.458024 5.592932 5.303960 5.013491 5.598780 0.000000 2.707849 5.252193 5.654987 4.508409 4.026010 3.528266 2.181260 4.355988 5.125701 6.269518 1.104205 2.769096 6.586948 7.180990 7.212146 4.106041 3.678372 4.010174 5.444430 4.312370 6.087052 5.284594 5.163089 5.931480 1.787640 0.000000 3.442706 5.107320 5.259350 4.291055 4.414966 2.875147 2.193379 4.724075 5.770676 5.760378 1.106582 2.834888 5.857787 6.554071 6.867593 3.118823 2.816204 4.085070 5.684409 5.049658 6.572648 5.920825 6.103477 5.167975 1.796588 1.792546 0.000000 2.711594 2.587552 4.473295 3.063345 3.437688 2.753405 2.180343 4.823468 3.965525 3.298623 3.501637 1.102953 4.945558 4.702138 3.716972 2.693300 3.815597 4.975938 5.563215 5.296785 4.769819 3.400004 4.608575 3.079147 4.345466 3.788986 3.827971 0.000000 3.426573 3.982771 5.290638 3.989522 4.431807 2.929502 2.198693 5.489752 5.354504 4.429853 2.791869 1.106798 5.642495 5.692683 5.069087 2.636348 3.704095 5.289898 6.360518 5.936670 6.194679 5.006173 5.893519 3.793540 3.825298 3.087944 2.628152 1.803353 0.000000 2.629685 4.095825 5.578351 4.133457 3.947270 3.518451 2.175640 5.069199 4.554132 5.016300 2.808812 1.104036 6.301335 6.321246 5.487644 3.724555 4.331775 5.134256 6.027709 5.222931 5.566313 4.156247 4.820261 4.746503 3.795308 2.576766 3.226962 1.789491 1.793625 0.000000 5.522288 2.756297 2.752674 3.305269 4.417955 4.467691 5.608456 5.192668 4.439270 2.172531 6.955617 5.970416 2.174412 1.105651 2.763513 4.437083 4.941676 5.555428 4.835871 6.152713 3.911066 4.368859 5.508423 3.088244 7.042180 7.755501 7.329002 5.230967 6.445608 6.832094 0.000000 6.205112 3.433473 3.435697 3.906288 5.355054 4.515606 5.841484 6.123869 5.748454 2.186822 7.076907 6.067818 2.183675 1.107661 2.892263 4.083334 4.921125 6.196399 5.917878 7.170112 5.430439 5.611962 6.846639 2.490894 7.253361 7.983055 7.178453 5.401273 6.235767 7.073031 1.795072 0.000000 4.947095 3.284777 2.129104 2.747420 4.197460 2.816774 4.366698 4.557252 5.192759 2.815526 5.243065 5.095167 1.111528 2.193596 4.275546 2.592938 2.754381 4.254992 4.511119 5.647526 5.093280 5.406613 6.169357 2.627640 5.200616 6.279907 5.283464 4.867652 5.214130 6.142136 3.101786 2.508941 0.000000 5.670050 3.836814 2.056831 3.350100 4.513249 4.067417 5.524577 4.617678 5.168781 3.492818 6.463109 6.377446 1.101734 2.205098 4.750677 4.158408 3.945733 4.554020 4.143860 5.699709 4.697011 5.541594 6.121614 3.824789 6.237327 7.446438 6.710679 6.026006 6.707072 7.337759 2.501566 2.591387 1.798765 0.000000 5.498830 2.649066 4.393493 4.026973 4.875254 5.028095 5.627577 6.172291 4.491603 2.172722 7.156212 5.343801 4.187841 2.830635 1.104007 4.844940 5.914844 6.695272 6.151678 6.919464 4.335348 3.809045 5.485596 3.093692 7.583135 7.706577 7.548079 4.311414 5.852637 5.999981 2.565803 3.276167 4.798287 4.894485 0.000000 6.285863 3.385985 4.956973 4.633701 5.836727 5.197628 5.976036 7.097928 5.844709 2.177786 7.412310 5.532170 4.285832 2.847231 1.105360 4.641208 6.044829 7.379685 7.151254 7.959878 5.788808 5.210368 6.889113 2.529807 7.931093 8.064831 7.544571 4.562160 5.704470 6.343910 3.108224 2.723431 4.552728 5.031515 1.795810 0.000000 5.080432 2.639304 4.857920 4.044361 4.938745 4.538961 4.878203 6.389596 4.855738 2.176261 6.357088 4.179484 4.686796 3.526227 1.103634 4.134836 5.565939 6.755537 6.661646 7.089651 5.091593 4.029455 5.790102 2.506916 7.005703 6.826431 6.600990 3.109581 4.505513 4.819928 3.779819 3.885227 4.934280 5.629634 1.788313 1.794243 0.000000 C12H22O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,11,12,8,9,14,13,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s4;s1s6;s5;s5;s2;s7;s7;s3;s10s13;s10;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8477955 0.4930908 0.4342498 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= 9045 NPrTT= 44932 LenC2= 8641 LenP2D= 28767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.84D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.859312483304 -694.972490422172 -0.113177938868 -695.216708491364 -0.244218069193 -695.228039815901 -0.011331324537 -695.234709016540 -0.006669200639 -695.234924969137 -0.000215952597 -695.234938005539 -0.000013036402 -695.234940461367 -0.000002455829 -695.234893291976 0.000047169391 -695.234893687595 -0.000000395619 -695.234893661526 0.000000026069 -695.234893814701 -0.000000153175 -695.234893816761 -0.000000002060 -695.234893816906 -0.000000000144 -695.234893816966 -0.000000000060 -695.234893816945 0.000000000021 -695.234893817 16 6.917422301472e+02 -3.979126292484e+03 1.413741451444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616133. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.18D+02 2.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.70D+01 4.82D-01. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 3.22D-02 1.79D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 8.39D-06 1.79D-04. 51 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 5.16D-10 1.55D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 2.47D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 498 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.231 -0.029 135.823 1.106 -0.547 123.832 216.355 -0.684 216.123 -5.116 -3.371 206.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2648.300S Fri Feb 2 01:18:36 2018 -18.76751 -18.76340 -18.73599 -9.99866 -9.95797 -9.95071 -9.95043 -9.94632 -9.90499 -9.89754 -9.89001 -9.87707 -9.87088 -9.86852 -9.86311 -0.97058 -0.91120 -0.90402 -0.74102 -0.72099 -0.68709 -0.66157 -0.64597 -0.61273 -0.60288 -0.58862 -0.56570 -0.51852 -0.49097 -0.48486 -0.45864 -0.43498 -0.42182 -0.40603 -0.40016 -0.39617 -0.38769 -0.38247 -0.37297 -0.35640 -0.34847 -0.34732 -0.34306 -0.33372 -0.33107 -0.32108 -0.31857 -0.31407 -0.30813 -0.30358 -0.29828 -0.29147 -0.28462 -0.27557 -0.25915 -0.24765 -0.21536 -0.21268 -0.18219 0.04633 0.06042 0.06600 0.07476 0.08505 0.09673 0.10078 0.10770 0.11116 0.12264 0.12605 0.12840 0.13330 0.13842 0.14138 0.14603 0.15468 0.15882 0.16011 0.16785 0.17488 0.17975 0.18196 0.18925 0.19343 0.19547 0.19861 0.20690 0.21016 0.21361 0.21933 0.22267 0.22921 0.23065 0.23781 0.24291 0.24877 0.25801 0.26592 0.27067 0.28966 0.29302 0.30254 0.31065 0.31703 0.32012 0.32620 0.33816 0.34790 0.35401 0.36387 0.36952 0.37790 0.38643 0.39759 0.40102 0.40870 0.41495 0.42459 0.43801 0.44724 0.46214 0.47204 0.48144 0.49716 0.51132 0.52414 0.54709 0.55439 0.57569 0.61804 0.64705 0.68711 0.69470 0.75239 0.83081 0.84025 0.85204 0.85719 0.88848 0.91106 0.92060 0.94700 0.95889 0.96373 0.96601 0.99560 1.00380 1.00570 1.02024 1.03928 1.05056 1.07154 1.07748 1.08935 1.09664 1.10854 1.11540 1.13173 1.13718 1.14179 1.15200 1.16945 1.18652 1.19686 1.21363 1.21720 1.24802 1.25183 1.27161 1.29183 1.31550 1.33474 1.36508 1.42280 1.45130 1.46711 1.80673 1.84990 1.86220 22.43138 22.49460 22.55301 22.56342 22.61638 22.63567 22.64649 22.65624 22.67114 22.67952 22.68211 22.69322 41.58250 41.60950 41.62396 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 O O O 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 H -0.306008 -0.282764 -0.248606 0.257090 0.279182 -0.610708 0.396503 -0.712953 -0.724916 0.029130 -0.728149 -0.737593 -0.341704 -0.393325 -0.718109 0.227884 0.245399 0.214360 0.231264 0.222305 0.210770 0.251724 0.214982 0.183519 0.222554 0.229572 0.202879 0.252273 0.189717 0.229294 0.224860 0.200774 0.193584 0.230096 0.228761 0.203740 0.232618 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 O O O C C C C C C C C C C C C -0.306008 -0.282764 -0.248606 0.257090 0.279182 -0.137426 0.396503 -0.045024 -0.047440 0.212649 -0.073143 -0.066309 0.081977 0.032309 -0.052990 0.00000 1.08758898e+00 4.89061990e-01 -1.06664764e+00 1.49231025e+02 -2.89579751e-02 1.35823343e+02 1.10614746e+00 -5.46647282e-01 1.23831550e+02 -8.2063 0.0006 0.0007 0.0012 1.1181 16.1897 61.4381 78.1120 106.6249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.0791 78.0591 106.5387 117.6079 178.8215 181.0100 191.9021 199.5511 209.8054 228.8477 244.1838 257.9679 270.7774 288.4471 306.2045 314.6519 335.3478 351.1239 393.8489 407.9278 422.3141 452.2558 460.8830 497.7951 520.3943 536.2400 561.8764 622.7210 721.5151 750.1108 782.1515 816.3363 833.8750 854.8723 883.6195 889.8507 914.6721 928.8655 942.6831 952.1959 956.3565 964.1259 972.8813 993.4659 1011.1071 1018.3439 1045.0066 1072.3202 1090.1187 1134.1351 1137.7960 1152.4919 1165.9770 1168.2663 1210.4856 1216.6295 1229.5396 1236.5594 1264.7639 1281.0688 1297.5894 1303.7906 1328.2079 1355.0705 1363.3941 1367.7971 1374.2034 1384.0650 1387.5254 1390.5254 1437.1941 1448.0789 1451.7891 1457.0721 1458.8766 1462.6215 1466.1004 1468.0418 1470.7011 1475.9787 1478.0896 1482.5687 1487.1429 2923.5278 2953.6558 2976.3106 2981.2184 2989.2949 2993.9876 2995.1656 3000.4469 3024.2946 3062.6140 3072.3523 3078.7337 3082.1597 3084.2918 3089.0845 3090.2200 3091.0351 3095.0504 3097.3315 3099.0810 3105.3597 3129.4889 3.2757 3.2370 2.8815 2.8945 1.5702 1.2287 1.3325 1.2921 1.4752 1.5890 1.4731 1.2645 2.6836 2.3776 2.6067 2.8376 2.8304 2.6313 2.9076 3.0319 3.3879 2.5322 3.0046 2.7586 3.1931 2.8460 3.6335 3.6503 3.7369 4.3496 3.2289 2.7844 2.3992 3.0057 3.1227 3.3688 1.8213 1.5474 1.6440 1.9927 1.6588 1.8199 1.3918 1.2977 1.5932 2.4104 2.3116 2.8434 4.0423 2.1567 1.8845 1.9137 2.2221 2.1641 1.3802 2.9180 1.9421 1.6124 2.3811 2.9123 1.8811 1.2873 1.2292 1.3043 1.5725 1.2452 1.2357 1.2196 1.2447 1.2166 1.0943 1.0548 1.0549 1.0482 1.0484 1.0556 1.0702 1.0703 1.0783 1.0598 1.0598 1.0579 1.0555 1.0831 1.0683 1.0359 1.0361 1.0384 1.0576 1.0350 1.0364 1.0598 1.1008 1.0982 1.0999 1.0981 1.1009 1.0993 1.1002 1.1001 1.0996 1.1003 1.1005 1.0998 1.0988 0.0072 0.0116 0.0193 0.0236 0.0296 0.0237 0.0289 0.0303 0.0383 0.0490 0.0518 0.0496 0.1159 0.1166 0.1440 0.1655 0.1875 0.1911 0.2657 0.2973 0.3560 0.3052 0.3760 0.4028 0.5095 0.4822 0.6759 0.8340 1.1462 1.4420 1.1638 1.0933 0.9829 1.2942 1.4365 1.5717 0.8978 0.7866 0.8608 1.0645 0.8939 0.9967 0.7761 0.7546 0.9596 1.4728 1.4873 1.9264 2.8302 1.6345 1.4374 1.4976 1.7799 1.7403 1.1915 2.5448 1.7298 1.4527 2.2442 2.8160 1.8661 1.2893 1.2776 1.4111 1.7222 1.3726 1.3748 1.3765 1.4119 1.3860 1.3317 1.3031 1.3100 1.3112 1.3147 1.3305 1.3553 1.3591 1.3742 1.3603 1.3642 1.3700 1.3753 5.4543 5.4912 5.4064 5.4256 5.4671 5.5855 5.4704 5.4972 5.7110 6.0836 6.1076 6.1424 6.1461 6.1701 6.1806 6.1900 6.1930 6.2060 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