Gaussian 09 GINC-KIMIK2152 CBGUSER 000007784 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,5,6,7,8,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;;s1s9;s2s10;s1s3s7;s2s4s8;s9;s10;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9191.inp" -scrdir="/scratch/" chk=000007784.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007784 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 11 13 12 14 13 14 6 7 19 20 8 21 22 13 23 24 14 25 26 11 15 27 28 12 16 29 30 31 32 33 34 17 35 36 18 37 38 39 40 41 42 43 44 1.4311 1.366 1.4309 1.3635 1.2234 1.2244 1.5337 1.529 1.0968 1.096 1.5265 1.0968 1.0961 1.5129 1.0962 1.0959 1.5087 1.0961 1.0956 1.5222 1.5259 1.0973 1.0968 1.5221 1.526 1.0974 1.0968 1.0962 1.0963 1.0962 1.0963 1.5203 1.0963 1.0962 1.5202 1.0962 1.0962 1.0948 1.0944 1.0947 1.0948 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 13 13 23 6 6 6 14 14 25 11 11 11 15 15 27 12 12 12 16 16 29 1 1 1 9 9 31 2 2 2 10 10 33 1 1 3 2 2 4 9 9 9 17 17 35 10 10 10 18 18 37 15 15 15 39 39 40 16 16 16 42 42 43 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 7 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 3 7 7 4 8 8 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.5 115.482 112.3494 109.161 110.1142 108.4221 109.8835 106.7341 112.3779 109.1686 110.0278 108.4698 109.908 106.7116 113.0906 110.0217 110.4345 108.1109 107.9458 107.0182 112.5273 110.0774 110.556 108.3554 108.056 107.0837 111.677 109.1302 109.5386 110.1765 110.4405 105.6955 111.6768 109.1314 109.5533 110.1743 110.4274 105.6954 108.8542 109.2299 109.228 110.0498 110.1479 109.3108 108.8501 109.2371 109.2322 110.0522 110.1489 109.3003 125.8677 108.9572 125.16 126.1848 110.1262 123.6887 111.5009 109.8075 109.9171 109.2005 109.0678 107.2454 111.503 109.8063 109.9166 109.2016 109.0692 107.2422 110.9432 110.2688 111.0265 108.0716 108.3183 108.1075 110.9486 110.2722 111.0261 108.0779 108.3168 108.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 14 14 14 12 12 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 23 23 24 24 6 6 25 25 26 26 15 15 15 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 16 16 16 29 29 29 30 30 30 12 12 12 29 29 29 30 30 30 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 13 13 12 12 12 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 31 32 3 7 10 33 34 4 8 8 21 22 8 21 22 8 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 1 3 1 3 1 3 2 4 2 4 2 4 1 31 32 1 31 32 1 31 32 17 35 36 17 35 36 17 35 36 2 33 34 2 33 34 2 33 34 18 37 38 18 37 38 18 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 179.9989 -59.8158 59.6952 0.0007 178.6421 179.995 -59.8149 59.69 -0.0061 -179.7953 -177.1015 -56.7145 60.0769 -56.7981 63.589 -179.6197 60.0657 -179.5472 -62.7558 -63.1495 57.8498 175.7666 176.1206 -62.8802 55.0366 59.8131 -179.1877 -61.2709 -62.9955 57.974 176.0802 176.2146 -62.8159 55.2902 59.8935 -179.137 -61.0309 -56.2799 122.3734 -178.3553 0.298 66.2021 -115.1446 -57.4336 122.7708 -179.3841 0.8203 64.9125 -114.8831 -179.35 60.9728 -59.6161 -57.2951 -176.9723 62.4389 57.9778 -61.6994 177.7117 178.2353 -60.5946 57.1581 56.7841 177.9542 -64.293 -59.6092 61.5609 179.3137 -179.3466 60.9685 -59.6094 -57.2939 -176.9787 62.4433 57.9877 -61.6972 177.7249 178.2386 -60.5893 57.1586 56.7877 177.9598 -64.2923 -59.5964 61.5757 179.3235 60.1682 179.8651 -60.3394 -61.3549 58.342 178.1375 -178.2606 -58.5637 61.2317 60.1662 179.8767 -60.3429 -61.3576 58.3529 178.1333 -178.261 -58.5505 61.23 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11503 LenP2D= 35772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.86D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00370 0.00398 0.00419 0.00441 0.00461 0.00486 0.00493 0.00499 0.00635 0.00693 0.01255 0.01608 0.02154 0.02344 0.03505 0.03605 0.03614 0.03667 0.03681 0.03733 0.03841 0.04415 0.04532 0.04792 0.04839 0.04887 0.04899 0.04914 0.04931 0.05260 0.05380 0.05421 0.05475 0.05562 0.05564 0.05567 0.05603 0.05613 0.05643 0.08230 0.08244 0.08314 0.08350 0.08361 0.08378 0.09341 0.09478 0.10159 0.10710 0.11316 0.12109 0.12166 0.12209 0.12222 0.12306 0.12459 0.12895 0.13589 0.13619 0.15909 0.15999 0.16000 0.16001 0.16003 0.16098 0.16294 0.20631 0.21816 0.21891 0.21899 0.21908 0.21935 0.22041 0.22270 0.22546 0.24282 0.24923 0.25019 0.25037 0.25255 0.28990 0.29306 0.29463 0.29760 0.29799 0.29973 0.30099 0.30185 0.30345 0.30663 0.31314 0.33741 0.33845 0.33977 0.33992 0.34033 0.34038 0.34040 0.34056 0.34093 0.34098 0.34101 0.34102 0.34104 0.34109 0.34114 0.34121 0.34128 0.34174 0.34194 0.34238 0.34262 0.34278 0.34286 0.34295 0.34309 0.34737 0.35490 0.37238 0.40853 0.49880 0.51987 0.57049 0.89492 0.93659 RFO step: Lambda=-5.95982014D-08. 1 2 3 0.00124176 0.00000104 0.00000000 0.00000063 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.82163 2.64479 2.82160 2.64442 2.36796 2.36799 2.91883 2.93364 2.09340 2.08955 2.93319 2.09335 2.08937 2.87402 2.08552 2.09068 2.87442 2.08557 2.09096 2.88863 2.92373 2.09195 2.09315 2.88877 2.92367 2.09185 2.09314 2.09074 2.09029 2.09062 2.09033 2.91713 2.09696 2.09530 2.91726 2.09687 2.09535 2.09114 2.08837 2.09009 2.09118 2.08841 2.09012 2.02791 2.02905 1.96971 1.91255 1.92119 1.89400 1.89631 1.86706 1.96883 1.91262 1.92158 1.89442 1.89642 1.86697 1.96881 1.93508 1.90331 1.87340 1.89077 1.89042 1.96980 1.93623 1.90365 1.87240 1.89045 1.88911 1.95173 1.90722 1.90594 1.91700 1.91621 1.86359 1.95236 1.90881 1.90312 1.91735 1.91613 1.86390 1.86936 1.89274 1.89500 1.96082 1.95946 1.88456 1.86833 1.89367 1.89440 1.96001 1.96041 1.88512 2.14214 1.93311 2.20792 2.14232 1.93373 2.20713 1.96241 1.91131 1.91022 1.91055 1.91160 1.85463 1.96222 1.91061 1.91092 1.91103 1.91100 1.85498 1.93715 1.94341 1.93788 1.88116 1.87935 1.88225 1.93727 1.94355 1.93769 1.88125 1.87925 1.88219 -3.11683 -0.99683 1.04671 -0.02199 3.11607 -3.08150 -0.96254 1.08184 -0.02761 3.11073 3.12801 -1.04248 1.00638 -1.04249 1.07020 3.11907 1.00620 3.11890 -1.11542 -1.09627 1.00540 3.08536 3.06371 -1.11780 0.96216 1.03954 3.14121 -1.06202 -1.08410 1.01780 3.09706 3.07606 -1.10522 0.97404 1.05170 -3.12958 -1.05032 -1.04863 2.08926 3.09789 -0.04740 1.06009 -2.08520 -1.02424 2.11395 3.12090 -0.02410 1.08532 -2.05968 3.14054 1.06401 -1.06413 -1.01642 -3.09296 1.06209 1.01620 -1.06034 3.09471 -3.12279 -0.99477 1.03182 1.03981 -3.11536 -1.08877 -1.00436 1.12365 -3.13294 3.11604 1.03949 -1.08948 -1.03898 -3.11553 1.03869 0.99331 -1.08324 3.07098 -3.13325 -1.00525 1.02176 1.02668 -3.12851 -1.10150 -1.01804 1.10996 3.13697 1.05651 -3.13092 -1.03329 -1.07194 1.02382 3.12145 -3.09888 -1.00312 1.09451 1.05372 -3.13342 -1.03590 -1.07404 1.02201 3.11953 -3.10134 -1.00529 1.09223 -0.00002 0.00005 -0.00001 0.00006 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 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0.00126 -0.00038 -0.00059 0.00053 0.00051 0.00049 -0.00026 -0.00012 0.00010 0.00008 0.00010 0.00006 0.00004 0.00006 0.00009 0.00006 0.00008 -0.00039 -0.00043 -0.00054 -0.00033 -0.00037 -0.00048 -0.00037 -0.00042 -0.00052 -0.00007 -0.00013 -0.00017 -0.00006 -0.00012 -0.00016 -0.00008 -0.00014 -0.00018 -0.00012 -0.00034 -0.00003 -0.00026 0.00004 -0.00019 -0.00015 0.00000 -0.00009 0.00007 -0.00009 0.00006 -0.00095 -0.00107 -0.00101 -0.00087 -0.00098 -0.00093 -0.00090 -0.00101 -0.00096 -0.00051 -0.00047 -0.00048 -0.00062 -0.00058 -0.00059 -0.00063 -0.00059 -0.00060 0.00018 0.00022 0.00025 0.00023 0.00028 0.00031 0.00020 0.00025 0.00028 0.00065 0.00063 0.00063 0.00061 0.00059 0.00059 0.00063 0.00061 0.00060 -0.00047 -0.00048 -0.00045 -0.00050 -0.00050 -0.00047 -0.00048 -0.00049 -0.00046 -0.00044 -0.00045 -0.00045 -0.00047 -0.00048 -0.00047 -0.00045 -0.00046 -0.00045 -0.00016 0.00020 -0.00013 0.00020 0.00004 0.00002 0.00000 0.00012 -0.00008 0.00001 0.00012 -0.00007 0.00000 -0.00017 -0.00002 -0.00003 -0.00019 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00008 0.00001 -0.00001 -0.00008 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00013 -0.00011 -0.00005 0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00006 0.00003 -0.00001 -0.00001 -0.00006 -0.00001 -0.00003 -0.00013 0.00006 -0.00001 0.00011 0.00000 -0.00005 -0.00007 -0.00002 0.00002 0.00010 0.00004 -0.00001 0.00007 -0.00012 -0.00002 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00021 -0.00010 0.00008 -0.00004 -0.00014 -0.00003 0.00012 -0.00003 0.00008 -0.00001 -0.00014 -0.00009 0.00005 0.00004 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00004 0.00230 0.00251 0.00241 -0.00056 -0.00039 0.00168 0.00183 0.00172 -0.00010 -0.00017 -0.00011 -0.00006 -0.00006 -0.00007 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 -0.00018 -0.00030 -0.00034 -0.00022 -0.00034 -0.00038 -0.00021 -0.00033 -0.00037 0.00017 0.00011 0.00009 0.00010 0.00004 0.00002 0.00015 0.00009 0.00007 -0.00147 -0.00128 -0.00129 -0.00110 -0.00134 -0.00115 -0.00082 -0.00090 -0.00071 -0.00078 -0.00081 -0.00089 -0.00078 -0.00107 -0.00093 -0.00076 -0.00106 -0.00091 -0.00073 -0.00103 -0.00088 -0.00051 -0.00045 -0.00048 -0.00058 -0.00052 -0.00055 -0.00063 -0.00058 -0.00061 0.00055 0.00037 0.00049 0.00056 0.00038 0.00050 0.00059 0.00041 0.00053 0.00069 0.00072 0.00070 0.00066 0.00070 0.00067 0.00063 0.00067 0.00064 -0.00058 -0.00058 -0.00054 -0.00059 -0.00059 -0.00055 -0.00058 -0.00058 -0.00054 -0.00064 -0.00066 -0.00061 -0.00069 -0.00070 -0.00066 -0.00066 -0.00068 -0.00064 2.82147 2.64499 2.82147 2.64462 2.36800 2.36801 2.91883 2.93376 2.09332 2.08955 2.93331 2.09328 2.08937 2.87385 2.08550 2.09065 2.87424 2.08554 2.09093 2.88860 2.92371 2.09192 2.09311 2.88872 2.92365 2.09182 2.09310 2.09076 2.09029 2.09063 2.09034 2.91705 2.09697 2.09530 2.91718 2.09687 2.09534 2.09112 2.08834 2.09008 2.09118 2.08837 2.09010 2.02777 2.02894 1.96966 1.91259 1.92121 1.89403 1.89629 1.86704 1.96890 1.91265 1.92157 1.89441 1.89636 1.86696 1.96878 1.93495 1.90337 1.87339 1.89088 1.89042 1.96975 1.93616 1.90363 1.87242 1.89055 1.88915 1.95173 1.90729 1.90583 1.91698 1.91624 1.86363 1.95237 1.90883 1.90308 1.91734 1.91612 1.86393 1.86935 1.89295 1.89490 1.96090 1.95942 1.88442 1.86830 1.89379 1.89437 1.96009 1.96040 1.88498 2.14205 1.93316 2.20796 2.14227 1.93374 2.20717 1.96241 1.91129 1.91023 1.91060 1.91157 1.85461 1.96220 1.91064 1.91090 1.91105 1.91101 1.85495 1.93713 1.94339 1.93790 1.88119 1.87932 1.88228 1.93724 1.94352 1.93770 1.88127 1.87923 1.88223 -3.11453 -0.99432 1.04912 -0.02256 3.11568 -3.07983 -0.96071 1.08356 -0.02770 3.11056 3.12790 -1.04254 1.00632 -1.04256 1.07018 3.11904 1.00615 3.11889 -1.11543 -1.09646 1.00510 3.08502 3.06349 -1.11814 0.96178 1.03933 3.14089 -1.06238 -1.08393 1.01790 3.09715 3.07616 -1.10518 0.97406 1.05185 -3.12949 -1.05025 -1.05010 2.08798 3.09660 -0.04850 1.05875 -2.08636 -1.02505 2.11305 3.12019 -0.02488 1.08451 -2.06057 3.13977 1.06293 -1.06506 -1.01719 -3.09402 1.06118 1.01546 -1.06137 3.09383 -3.12329 -0.99523 1.03134 1.03924 -3.11588 -1.08931 -1.00500 1.12307 -3.13355 3.11658 1.03985 -1.08899 -1.03842 -3.11515 1.03919 0.99390 -1.08283 3.07151 -3.13256 -1.00453 1.02246 1.02734 -3.12782 -1.10083 -1.01740 1.11063 3.13762 1.05593 -3.13149 -1.03382 -1.07253 1.02324 3.12090 -3.09947 -1.00370 1.09397 1.05308 -3.13408 -1.03651 -1.07472 1.02131 3.11888 -3.10200 -1.00597 1.09160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.005755 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.616926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 11 13 12 14 13 14 6 7 19 20 8 21 22 13 23 24 14 25 26 11 15 27 28 12 16 29 30 31 32 33 34 17 35 36 18 37 38 39 40 41 42 43 44 1.4931 1.3996 1.4931 1.3994 1.2531 1.2531 1.5446 1.5524 1.1078 1.1057 1.5522 1.1078 1.1056 1.5209 1.1036 1.1063 1.5211 1.1036 1.1065 1.5286 1.5472 1.107 1.1076 1.5287 1.5471 1.107 1.1076 1.1064 1.1061 1.1063 1.1062 1.5437 1.1097 1.1088 1.5437 1.1096 1.1088 1.1066 1.1051 1.106 1.1066 1.1051 1.106 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 13 13 23 6 6 6 14 14 25 11 11 11 15 15 27 12 12 12 16 16 29 1 1 1 9 9 31 2 2 2 10 10 33 1 1 3 2 2 4 9 9 9 17 17 35 10 10 10 18 18 37 15 15 15 39 39 40 16 16 16 42 42 43 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 7 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 3 7 7 4 8 8 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.1905 116.2559 112.8558 109.5812 110.0759 108.518 108.6507 106.9744 112.8059 109.585 110.0985 108.5425 108.6567 106.9698 112.8044 110.8718 109.0516 107.3378 108.3333 108.3133 112.8611 110.938 109.0712 107.2807 108.3149 108.2382 111.8262 109.2756 109.2025 109.836 109.7908 106.7757 111.8621 109.3665 109.0408 109.856 109.7864 106.7934 107.1062 108.4463 108.5753 112.3464 112.2691 107.9772 107.0473 108.4994 108.5409 112.3004 112.323 108.0092 122.7357 110.7592 126.5047 122.7458 110.7946 126.4593 112.438 109.5101 109.4474 109.4663 109.5266 106.2625 112.4269 109.4697 109.4874 109.4938 109.4921 106.2827 110.9907 111.3489 111.0326 107.7827 107.6787 107.8448 110.9971 111.3571 111.0213 107.788 107.673 107.8416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 14 14 14 12 12 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 23 23 24 24 6 6 25 25 26 26 15 15 15 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 16 16 16 29 29 29 30 30 30 12 12 12 29 29 29 30 30 30 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 11 11 13 13 12 12 12 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 31 32 3 7 10 33 34 4 8 8 21 22 8 21 22 8 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 1 3 1 3 1 3 2 4 2 4 2 4 1 31 32 1 31 32 1 31 32 17 35 36 17 35 36 17 35 36 2 33 34 2 33 34 2 33 34 18 37 38 18 37 38 18 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -178.5811 -57.1143 59.9718 -1.2601 178.5375 -176.5571 -55.1495 61.9849 -1.5817 178.2316 179.2215 -59.73 57.6615 -59.7304 61.3181 178.7095 57.6511 178.6996 -63.9089 -62.8118 57.6054 176.7781 175.5375 -64.0452 55.1274 59.5611 179.9783 -60.849 -62.1146 58.3156 177.4484 176.2454 -63.3244 55.8084 60.2581 -179.3118 -60.179 -60.0823 119.7059 177.4962 -2.7156 60.7385 -119.4733 -58.6843 121.1204 178.8145 -1.3808 62.1845 -118.0108 179.9398 60.9631 -60.9701 -58.2368 -177.2136 60.8532 58.2238 -60.753 177.3139 -178.9225 -56.9964 59.1188 59.577 -178.4969 -62.3817 -57.5457 64.3804 -179.5044 178.5357 59.5581 -62.4228 -59.5292 -178.5067 59.5123 56.9125 -62.065 175.954 -179.522 -57.5968 58.5425 58.8242 -179.2506 -63.1113 -58.3291 63.596 179.7353 60.5334 -179.3883 -59.2031 -61.4176 58.6608 178.846 -177.5529 -57.4745 62.7106 60.3736 -179.5315 -59.3524 -61.5378 58.557 178.7361 -177.6935 -57.5987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 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2.6103 0.0324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,5,6,7,8,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;;s1s9;s2s10;s1s3s7;s2s4s8;s9;s10;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273741 0.000000 2.329314 5.297608 0.000000 5.342303 2.329259 6.651450 0.000000 2.957983 3.619214 3.566015 3.737816 0.000000 3.652251 2.946379 3.726933 3.575055 1.544577 0.000000 2.404308 4.752438 2.480048 5.218427 1.552417 2.580390 0.000000 4.784468 2.404839 5.204404 2.479765 2.579443 1.552176 3.968009 0.000000 2.430802 4.913247 4.245864 6.200006 5.084033 5.588261 4.818381 6.352020 0.000000 4.826508 2.429928 6.091463 4.246129 5.513028 5.052245 6.262132 4.816670 4.217809 0.000000 1.493141 4.763722 2.751197 6.233003 4.341123 4.738137 3.791426 5.783952 1.528598 4.579984 0.000000 4.751818 1.493126 6.184518 2.752709 4.703039 4.331094 5.747434 3.792257 4.659956 1.528674 4.968114 0.000000 1.399564 4.641865 1.253072 5.701832 2.559925 3.112140 1.520863 4.533766 3.733118 5.621289 2.456196 5.478121 0.000000 4.671596 1.399366 5.684972 1.253084 3.105241 2.560743 4.529758 1.521078 5.720131 3.732025 5.514039 2.456888 4.870494 0.000000 3.829587 5.907870 5.223818 7.413576 6.542686 6.880974 6.231299 7.600040 1.547172 4.621508 2.547338 5.454582 4.991754 6.909274 0.000000 5.795723 3.829107 7.290392 5.225312 6.796447 6.507903 7.494908 6.229843 4.570236 1.547137 5.342107 2.547912 6.793464 4.991382 4.616851 0.000000 4.999312 6.541376 6.665930 7.813475 7.516579 7.921175 7.377131 8.438686 2.569020 4.949712 3.925991 5.758963 6.286126 7.520063 1.543680 4.464220 0.000000 6.391570 4.998097 7.655513 6.666509 7.819644 7.472235 8.307012 7.373779 4.837700 2.568882 5.596761 3.926420 7.371481 6.284544 4.393547 1.543748 4.194643 0.000000 3.928685 4.315900 4.482341 3.852185 1.107779 2.181692 2.174755 2.822905 6.033422 6.375947 5.366916 5.388043 3.496282 3.474489 7.530495 7.624592 8.428725 8.744801 0.000000 2.627952 3.166789 3.943574 3.188158 1.105741 2.186528 2.174989 2.813396 4.393645 4.847002 3.956981 3.972747 2.793280 2.749116 5.883734 5.995982 6.702154 7.092446 1.779059 0.000000 4.347705 3.925548 3.849301 4.486700 2.181723 1.107754 2.824048 2.174846 6.446653 6.014667 5.424868 5.363544 3.485505 3.497454 7.706830 7.507694 8.841985 8.398181 2.522716 3.099070 0.000000 3.211968 2.621590 3.172079 3.958982 2.186746 1.105645 2.814900 2.174785 4.942688 4.365163 4.021209 3.954473 2.758307 2.799838 6.101252 5.854135 7.215131 6.660924 3.099176 2.552832 1.778909 0.000000 3.328667 5.427110 2.596054 5.910693 2.201988 2.827775 1.103610 4.282381 5.757688 7.059126 4.577407 6.569362 2.128696 5.143744 7.095241 8.373256 8.326411 9.136528 2.548892 3.099695 2.621414 3.142872 0.000000 2.657981 5.463167 3.161145 5.639352 2.180653 3.522653 1.106342 4.755663 4.917892 6.864573 4.075628 6.292732 2.143716 5.157106 6.375586 7.964489 7.417974 8.808357 2.464308 2.502772 3.809882 3.833530 1.791435 0.000000 5.457688 3.328812 5.901941 2.594091 2.833091 2.202634 4.286604 1.103637 7.140370 5.755805 6.603328 4.577646 5.150752 2.128152 8.468497 7.093559 9.257224 8.322909 2.626772 3.150732 2.545225 3.100066 4.514084 4.929053 0.000000 5.497545 2.669895 5.623853 3.153334 3.522510 2.180803 4.756764 1.106487 6.964669 4.940698 6.333461 4.086166 5.161932 2.143771 8.085137 6.400615 8.959504 7.446479 3.812343 3.829953 2.469193 2.498508 4.926411 5.651110 1.790725 0.000000 2.646221 5.556594 4.646173 6.492151 5.233663 6.011654 4.876119 6.800486 1.107014 5.065088 2.163171 5.287578 3.981420 6.164854 2.186684 5.323009 2.815248 5.697023 6.061036 4.490882 6.864653 5.528923 5.861067 4.723034 7.464915 7.537370 0.000000 2.645238 4.040216 4.631971 5.274036 4.768450 5.172182 4.851598 5.695990 1.107648 3.287818 2.162700 3.619325 3.966420 4.874123 2.186576 3.648590 2.798783 4.181861 5.691613 3.945373 6.138407 4.569003 5.847301 5.032576 6.486070 6.305733 1.777690 0.000000 5.469479 2.657366 6.371112 4.664995 5.953281 5.215048 6.720542 4.896461 5.050591 1.106960 5.192666 2.164369 6.064284 3.999421 5.346827 2.186870 5.780837 2.809376 6.818573 5.450011 6.058592 4.461703 7.393606 7.449374 5.887292 4.769066 5.979955 4.223598 0.000000 3.919151 2.630709 5.145361 4.611000 5.060688 4.710513 5.569706 4.824752 3.274705 1.107643 3.519220 2.160675 4.744592 3.943582 3.710476 2.186484 4.299427 2.804662 6.028904 4.436073 5.647530 3.899996 6.370756 6.166506 5.814536 5.036605 4.213710 2.480044 1.777846 0.000000 2.121074 4.386100 2.684181 6.184382 4.501546 4.525026 4.099409 5.519812 2.201519 4.094392 1.106374 4.681661 2.702504 5.312328 2.838349 4.995952 4.267862 5.130032 5.594082 4.229900 5.163703 3.620009 4.754852 4.635444 6.452978 5.890301 3.103688 2.539275 4.509349 3.000849 0.000000 2.122555 5.821634 2.708944 7.258351 4.995589 5.471234 4.129346 6.661207 2.200373 5.630904 1.106132 6.072750 2.725080 6.524698 2.837132 6.330753 4.277760 6.432572 5.972847 4.746744 6.014878 4.781955 4.772639 4.295831 7.443084 7.201926 2.539442 3.102717 6.194611 4.548082 1.789697 0.000000 4.411289 2.121696 6.178528 2.662514 4.498540 4.500809 5.503046 4.091878 4.217249 2.200965 4.729910 1.106309 5.311278 2.690408 5.147747 2.827308 5.323349 4.263545 5.121758 3.582368 5.595691 4.251974 6.436873 5.866646 4.736918 4.636754 4.649455 3.134403 3.104390 2.544639 4.694723 5.823635 0.000000 5.822823 2.122118 7.211047 2.735834 5.460811 4.994599 6.645333 4.140362 5.712939 2.201128 6.073703 1.106157 6.499661 2.740317 6.438015 2.850211 6.597610 4.284027 6.008891 4.764835 5.975844 4.741146 7.426451 7.188012 4.792738 4.303653 6.303488 4.646346 2.533128 3.101246 5.767059 7.178350 1.790027 0.000000 4.133825 5.640776 5.208187 7.413230 6.691415 6.778070 6.458880 7.445326 2.184456 4.147945 2.769726 5.218496 5.143000 6.789739 1.109662 4.201352 2.180826 3.744756 7.738551 6.109117 7.568517 5.881510 7.247989 6.780901 8.399263 7.786234 3.100924 2.548426 4.694156 3.224820 2.605368 3.149899 5.138448 6.174212 0.000000 4.143347 6.808141 5.241863 8.317290 7.035330 7.445593 6.487229 8.323461 2.182993 5.655953 2.785190 6.480472 5.168931 7.766062 1.108786 5.704392 2.180952 5.375076 8.017434 6.475392 8.178730 6.663960 7.272152 6.561976 9.177715 8.817727 2.534012 3.099838 6.319214 4.689096 3.176149 2.621108 6.169681 7.491984 1.774785 0.000000 5.528384 4.128457 7.298880 5.200278 6.682134 6.647955 7.331951 6.443792 4.100013 2.183869 5.117462 2.774498 6.675082 5.132566 4.215743 1.109616 3.834369 2.181205 7.467794 5.766873 7.703344 6.079997 8.294971 7.654398 7.227748 6.791626 4.675524 3.146955 3.100711 2.542429 5.003608 6.088501 2.597496 3.176083 4.064482 5.320347 0.000000 6.715736 4.148657 8.206914 5.254466 7.383049 7.016254 8.240612 6.501192 5.617835 2.183498 6.381801 2.781934 7.668313 5.180205 5.704067 1.108810 5.439063 2.180583 8.121440 6.580998 8.011072 6.455283 9.104372 8.721638 7.290763 6.598942 6.311528 4.644617 2.539724 3.100164 6.026685 7.396147 3.152539 2.631758 5.300305 6.795456 1.775003 0.000000 5.152880 5.945682 6.953656 7.142479 7.355807 7.674823 7.447364 7.996181 2.839510 4.198839 4.249288 4.982297 6.470243 6.937248 2.198019 3.513783 1.106582 3.392287 8.238900 6.468225 8.660255 7.001013 8.434991 7.546823 8.805361 8.491397 3.189635 2.616933 5.080113 3.747137 4.477575 4.836218 4.550722 5.722151 2.542292 3.107418 2.800182 4.423871 0.000000 5.946897 7.398054 7.421000 8.784119 8.529604 8.854376 8.345828 9.372981 3.532996 5.597726 4.742624 6.573640 7.171278 8.458129 2.201436 4.956946 1.105117 4.356895 9.470792 7.748496 9.747929 8.082759 9.254538 8.418223 10.233125 9.824329 3.826261 3.819281 6.316324 4.989941 4.961546 4.965835 6.235079 7.360140 2.529181 2.522193 4.442343 5.887506 1.786834 0.000000 5.150983 7.059554 6.974440 8.068479 7.659700 8.263906 7.461484 8.813619 2.829455 5.695404 4.254073 6.289032 6.483070 7.889039 2.198132 5.222441 1.106029 5.145171 8.489573 6.803714 9.192494 7.666036 8.446454 7.337372 9.543000 9.442553 2.624140 3.148017 6.615492 5.064385 4.831588 4.504709 5.683013 7.121758 3.107751 2.551544 4.430381 6.139876 1.786386 1.787092 0.000000 5.773442 5.146316 6.968214 6.945707 7.553607 7.296480 7.841899 7.429697 4.059550 2.838185 4.797768 4.251969 6.768366 6.458843 3.422334 2.198179 3.381568 1.106607 8.540704 6.860738 8.191539 6.417318 8.661546 8.315310 8.413207 7.562823 4.968096 3.603983 3.178418 2.621845 4.343995 5.534749 4.483422 4.843751 2.689996 4.344197 2.543639 3.107284 2.790179 3.507285 4.417531 0.000000 7.241981 5.946103 8.623342 7.422450 8.750309 8.484964 9.236567 8.343064 5.466885 3.532988 6.404329 4.743335 8.305524 7.170375 4.857199 2.201614 4.316383 1.105136 9.646599 7.958012 9.439185 7.708173 10.107707 9.665649 9.251639 8.447800 6.215380 4.848184 3.822766 3.822964 6.039051 7.189464 4.953112 4.977016 4.321159 5.800511 2.529118 2.522647 3.463227 4.299747 5.203352 1.786929 0.000000 6.917139 5.154197 7.908176 6.981995 8.175190 7.625058 8.693089 7.470494 5.591596 2.830284 6.127391 4.251814 7.745255 6.489784 5.150520 2.198059 5.139661 1.106043 9.113147 7.554843 8.471868 6.764478 9.433738 9.304803 8.459294 7.378697 6.536396 4.968656 2.618731 3.159243 5.487177 6.946853 4.825561 4.500270 4.339203 6.066496 3.107914 2.550083 4.428166 5.228785 6.141455 1.786352 1.787084 0.000000 0.3627936 0.2735629 0.1735858 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11490 LenP2D= 35686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.17D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -848.378099531032 -848.554305583227 -0.176206052194 -848.692210211975 -0.137904628749 -847.742102046521 0.950108165454 -848.805565667880 -1.063463621359 -848.885274756609 -0.079709088729 -848.897512226703 -0.012237470095 -848.897740235431 -0.000228008727 -848.897756352426 -0.000016116995 -848.897962925768 -0.000206573342 -848.897961902330 0.000001023438 -848.897963471164 -0.000001568834 -848.897963507659 -0.000000036494 -848.897963520205 -0.000000012546 -848.897963520664 -0.000000000458 -848.897963520712 -0.000000000048 -848.897963520735 -0.000000000023 -848.897963521 17 8.458846321627e+02 -4.803190199676e+03 1.697393649661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778744. IVT= 184286 IEndB= 184286 NGot= 2818572288 MDV= 2453118097 LenX= 2453118097 LenY= 2453063832 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.10130346e-01 -1.99842102e-02 3.14479627e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001173907 0.007604673 -0.015807290 -0.002584458 -0.008775378 0.016303412 0.006358452 -0.023190367 0.036695061 0.010810219 0.021861362 -0.037713048 -0.000757511 0.003480604 -0.000454708 -0.002015661 -0.005078460 0.001417160 -0.004442349 -0.004813773 0.000848776 -0.002999575 0.002840242 0.001462148 -0.006776810 -0.000873724 -0.001096979 -0.006587153 0.001301967 0.001184025 0.026934495 -0.004095753 0.003963989 0.027404406 0.001997327 -0.004383753 -0.028769633 0.022031708 -0.027318816 -0.032850698 -0.013716542 0.024734158 -0.001459536 0.001156101 -0.001406533 -0.001634222 -0.001065114 0.001395698 0.005570043 -0.000670311 0.000299737 0.005649094 0.000310038 -0.000251049 -0.005565699 0.002456025 -0.004225131 0.005162896 0.000360076 -0.003356729 -0.005736418 -0.002229747 0.004154699 0.005085735 -0.000757337 0.003533134 -0.003268041 -0.001863054 0.003932249 -0.000083045 -0.002031092 -0.007294251 -0.002473175 0.002299981 -0.004155471 0.000052406 0.001974573 0.007546851 -0.000476307 -0.003746040 -0.005888240 0.000476740 0.007571909 0.000522827 -0.000226119 0.003746405 0.005892938 -0.000092335 -0.007597570 -0.000531980 0.000044195 -0.000271243 0.008115195 0.000001002 -0.006601509 0.004125603 0.000125851 0.000323694 -0.008083585 0.000301850 0.006581301 -0.004089156 0.000449164 0.001932071 0.008090807 -0.000982049 -0.007496124 0.002544432 0.000338251 -0.001957632 -0.008138943 -0.000469868 0.007595755 -0.002529737 0.001075281 0.007284217 -0.001901450 0.007510866 -0.001236691 0.000802779 -0.000092984 -0.002242261 -0.006741109 0.000585275 -0.007331613 0.001881325 0.007535010 0.000700655 -0.000818137 0.000046324 0.002230656 0.006739089 0.037713048 0.009445778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.912608484364 -848.912636251613 -0.000027767249 -848.912636404244 -0.000000152631 -848.912636453884 -0.000000049640 -848.912636487831 -0.000000033947 -848.912636497233 -0.000000009402 -848.912636497386 -0.000000000153 -848.912636497429 -0.000000000044 -848.912636497 8 8.446703673375e+02 -4.775277286768e+03 1.684354341743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778744. IVT= 184286 IEndB= 184286 NGot= 2818572288 MDV= 2453118097 LenX= 2453118097 LenY= 2453063832 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801249 -18.801221 -18.756644 -18.756581 -10.023965 -10.023957 -9.952745 -9.952704 -9.912526 -9.912525 -9.903561 -9.903535 -9.902741 -9.902514 -9.901953 -9.901896 -9.889858 -9.889734 -1.002318 -1.002199 -0.924815 -0.924771 -0.745858 -0.733231 -0.728410 -0.700879 -0.670393 -0.660022 -0.617960 -0.585451 -0.575957 -0.543300 -0.529304 -0.529294 -0.503900 -0.499692 -0.449355 -0.442937 -0.441673 -0.422921 -0.422383 -0.417801 -0.404913 -0.404532 -0.393553 -0.387235 -0.383919 -0.380048 -0.368160 -0.361625 -0.358497 -0.347663 -0.343757 -0.340260 -0.324911 -0.315618 -0.312885 -0.312267 -0.308492 -0.301838 -0.301355 -0.295932 -0.294561 -0.293270 -0.290917 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2.538593 2.535690 2.617395 2.442397 2.573412 2.907987 2.673608 2.828693 2.885866 3.048954 2.923574 2.880370 2.949486 3.051702 2.766070 2.985281 2.900789 2.762116 2.832653 2.976042 2.831539 2.677127 2.882243 2.700089 2.619926 2.662652 2.717839 2.848461 2.720509 2.595276 2.640123 2.573757 2.652676 2.726369 2.669776 2.763564 2.658701 2.742098 2.713765 2.892560 2.741903 2.717115 2.795659 2.675387 2.951846 2.963713 2.765213 2.824060 2.900323 5.132280 5.118047 5.178090 5.253954 57.406394 57.402549 57.410933 57.409585 57.410651 57.404804 57.405484 57.402444 57.390514 57.390694 57.374680 57.384305 57.371264 57.373260 105.848609 105.849889 105.842287 105.842269 8.446703673375D+02 PT5772.100S 2017-04-14T21:03:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.228494 -0.226780 -0.216473 -0.219049 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80125 -18.80122 -18.75664 -18.75658 -10.02396 -10.02396 -9.95274 -9.95270 -9.91253 -9.91252 -9.90356 -9.90354 -9.90274 -9.90251 -9.90195 -9.90190 -9.88986 -9.88973 -1.00232 -1.00220 -0.92482 -0.92477 -0.74586 -0.73323 -0.72841 -0.70088 -0.67039 -0.66002 -0.61796 -0.58545 -0.57596 -0.54330 -0.52930 -0.52929 -0.50390 -0.49969 -0.44935 -0.44294 -0.44167 -0.42292 -0.42238 -0.41780 -0.40491 -0.40453 -0.39355 -0.38723 -0.38392 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0.00205 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 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 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 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 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 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13242 0.85926 0.95151 0.89897 0.97494 1.24136 1.19641 0.15377 0.45091 0.40518 1.13241 0.85927 0.95142 0.89909 0.97330 1.24244 1.19713 0.15366 0.45045 0.40545 1.13254 0.85915 0.97672 0.85498 1.31315 1.01965 1.04259 0.44698 0.34584 0.24984 1.13254 0.85915 0.97673 0.85492 1.31542 1.01791 1.04204 0.44642 0.34345 0.25279 1.17429 0.81426 0.72391 0.63654 0.93723 0.83427 0.88554 0.20288 0.04186 0.12497 1.17429 0.81426 0.72388 0.63617 0.93669 0.83476 0.88582 0.20209 0.04261 0.12470 1.17425 0.81416 0.72433 0.67396 0.87750 0.88148 0.92549 0.15334 0.09991 0.17907 1.17425 0.81416 0.72435 0.67343 0.87369 0.88442 0.92620 0.14984 0.10276 0.18071 1.17428 0.81421 0.72518 0.61964 0.85651 0.91996 0.89096 0.04829 0.18103 0.14297 1.17428 0.81420 0.72516 0.62012 0.85738 0.91746 0.89260 0.04982 0.17681 0.14486 1.17444 0.81415 0.74818 0.61817 0.72103 0.94949 0.90586 0.01465 0.18750 0.12387 1.17444 0.81415 0.74825 0.61783 0.71162 0.95553 0.90915 0.01218 0.18677 0.12712 1.17469 0.81392 0.80947 0.25642 0.84720 0.74922 0.82473 0.04767 0.14637 0.08082 1.17469 0.81392 0.80943 0.25668 0.85341 0.74605 0.82166 0.04542 0.14685 0.08311 1.17430 0.81431 0.72357 0.60991 0.84887 0.91306 0.88990 0.05681 0.17694 0.14077 1.17430 0.81431 0.72360 0.60952 0.84887 0.91249 0.89046 0.05888 0.17434 0.14244 1.17426 0.81436 0.72442 0.69152 0.89055 0.91364 0.89703 0.17514 0.21698 0.19109 1.17426 0.81435 0.72431 0.69232 0.89293 0.91028 0.89796 0.17914 0.21122 0.19279 0.51335 0.27890 0.51235 0.24882 0.51334 0.27939 0.51230 0.24848 0.50885 0.26489 0.50736 0.26013 0.50885 0.26440 0.50726 0.26007 0.51175 0.27493 0.51271 0.28399 0.51190 0.27471 0.51273 0.28325 0.51240 0.26787 0.51250 0.26513 0.51222 0.26741 0.51266 0.26569 0.51346 0.29489 0.51346 0.28584 0.51335 0.29414 0.51344 0.28653 0.51130 0.27472 0.51093 0.27007 0.51050 0.27557 0.51150 0.27427 0.51091 0.27015 0.51048 0.27536 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264719 -0.264627 -0.241441 -0.241387 -0.375754 -0.375274 -0.503473 -0.503812 -0.373027 -0.372695 -0.257334 -0.257048 0.249484 0.248789 -0.348436 -0.349218 -0.688984 -0.689563 0.207750 0.238827 0.207262 0.239218 0.226262 0.232505 0.226753 0.232667 0.213319 0.203305 0.213388 0.204016 0.219726 0.222366 0.220369 0.221649 0.191651 0.200701 0.192514 0.200026 0.213982 0.219006 0.213938 0.214227 0.218935 0.214157 0.00000 8.17648264e-01 -5.05604765e-02 -7.71877024e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0783 -0.1285 -0.0196 2.0823 -98.8897 -118.7968 -119.4874 -0.5969 0.5379 13.7768 13.5016 -6.4055 -7.0961 -0.5969 0.5379 13.7768 -78.9540 -8.6632 -0.8980 25.8561 3.6083 -2.0716 -2.2536 -0.9064 3.1671 -28.8372 -4631.2548 -3309.9291 -572.1060 54.7041 11.5777 62.5588 141.8519 8.3545 43.9914 -1326.5419 -916.6409 -713.0767 57.0729 0.1479 18.6164 0 -848.9126365 5.399E-9 1.67E-5 10.0381267,-4.7623311,-5.2757956,-0.44377,0.3999179,10.242735 C01 [X(C14H26O4)] 0.8176483 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0.000013418 0.000003212 0.000004814 -0.000009659 -0.000007341 0.000005302 -0.000001409 -0.000002224 -0.000004384 0.000001991 0.000007580 -0.000001335 0.000008263 -0.000016180 0.000009023 -0.000003608 0.000005038 -0.000011076 0.000002553 0.000004724 -0.000003524 -0.000000018 -0.000005535 -0.000003167 -0.000000188 0.000000947 0.000002134 0.000000254 0.000003312 0.000000115 0.000001601 0.000007979 -0.000001052 -0.000002947 -0.000000972 0.000007469 -0.000002775 -0.000000270 0.000000164 -0.000006391 0.000006236 0.000001663 0.000004613 0.000003060 0.000003566 -0.000003622 0.000000621 0.000001786 -0.000009093 -0.000002519 0.000001435 0.000000285 -0.000000788 -0.000001633 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,5,6,7,8,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;;s1s9;s2s10;s1s3s7;s2s4s8;s9;s10;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000007784 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,5,6,7,8,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;;s1s9;s2s10;s1s3s7;s2s4s8;s9;s10;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22239.inp" -scrdir="/scratch/" chk=000007784-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007784 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 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 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| 0.000187 0.000041 0.072327 0.026021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463018e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.3399158093 232 536 232 71 71 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,5,6,7,8,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;;s1s9;s2s10;s1s3s7;s2s4s8;s9;s10;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273741 0.000000 2.329314 5.297609 0.000000 5.342303 2.329259 6.651450 0.000000 2.957983 3.619213 3.566016 3.737816 0.000000 3.652250 2.946380 3.726933 3.575056 1.544576 0.000000 2.404308 4.752438 2.480048 5.218428 1.552418 2.580390 0.000000 4.784468 2.404839 5.204405 2.479765 2.579443 1.552177 3.968010 0.000000 2.430801 4.913247 4.245863 6.200006 5.084032 5.588261 4.818381 6.352019 0.000000 4.826508 2.429927 6.091463 4.246129 5.513028 5.052245 6.262132 4.816669 4.217809 0.000000 1.493141 4.763723 2.751197 6.233004 4.341123 4.738137 3.791426 5.783952 1.528598 4.579985 0.000000 4.751818 1.493126 6.184518 2.752710 4.703039 4.331095 5.747434 3.792257 4.659956 1.528673 4.968115 0.000000 1.399564 4.641865 1.253073 5.701832 2.559925 3.112139 1.520863 4.533766 3.733118 5.621289 2.456196 5.478121 0.000000 4.671596 1.399365 5.684972 1.253085 3.105241 2.560743 4.529758 1.521078 5.720130 3.732024 5.514039 2.456888 4.870493 0.000000 3.829587 5.907870 5.223818 7.413577 6.542686 6.880974 6.231299 7.600041 1.547172 4.621508 2.547338 5.454582 4.991754 6.909274 0.000000 5.795723 3.829107 7.290392 5.225313 6.796447 6.507904 7.494909 6.229843 4.570236 1.547138 5.342108 2.547912 6.793464 4.991382 4.616851 0.000000 4.999312 6.541376 6.665930 7.813476 7.516579 7.921175 7.377131 8.438685 2.569021 4.949712 3.925991 5.758962 6.286126 7.520063 1.543680 4.464219 0.000000 6.391570 4.998097 7.655513 6.666510 7.819644 7.472235 8.307012 7.373779 4.837700 2.568883 5.596762 3.926420 7.371481 6.284544 4.393547 1.543748 4.194642 0.000000 3.928685 4.315899 4.482342 3.852185 1.107779 2.181692 2.174756 2.822904 6.033422 6.375947 5.366916 5.388043 3.496281 3.474488 7.530495 7.624592 8.428725 8.744801 0.000000 2.627951 3.166789 3.943573 3.188158 1.105741 2.186528 2.174989 2.813396 4.393644 4.847001 3.956980 3.972747 2.793279 2.749116 5.883734 5.995982 6.702153 7.092446 1.779060 0.000000 4.347705 3.925548 3.849301 4.486701 2.181722 1.107754 2.824048 2.174847 6.446653 6.014667 5.424867 5.363544 3.485505 3.497454 7.706830 7.507694 8.841984 8.398181 2.522715 3.099069 0.000000 3.211967 2.621591 3.172079 3.958982 2.186745 1.105645 2.814901 2.174785 4.942687 4.365163 4.021209 3.954473 2.758306 2.799838 6.101252 5.854135 7.215131 6.660924 3.099175 2.552831 1.778909 0.000000 3.328667 5.427110 2.596055 5.910693 2.201988 2.827774 1.103610 4.282382 5.757687 7.059125 4.577406 6.569362 2.128696 5.143744 7.095241 8.373256 8.326411 9.136528 2.548891 3.099694 2.621414 3.142872 0.000000 2.657980 5.463167 3.161146 5.639352 2.180653 3.522653 1.106342 4.755663 4.917891 6.864573 4.075627 6.292732 2.143716 5.157105 6.375586 7.964489 7.417974 8.808357 2.464309 2.502772 3.809882 3.833530 1.791435 0.000000 5.457688 3.328812 5.901941 2.594091 2.833090 2.202634 4.286604 1.103637 7.140369 5.755805 6.603327 4.577647 5.150751 2.128152 8.468497 7.093559 9.257224 8.322909 2.626772 3.150732 2.545225 3.100066 4.514083 4.929052 0.000000 5.497546 2.669895 5.623853 3.153334 3.522509 2.180804 4.756765 1.106487 6.964669 4.940698 6.333462 4.086166 5.161932 2.143772 8.085138 6.400616 8.959504 7.446480 3.812342 3.829954 2.469193 2.498509 4.926411 5.651110 1.790725 0.000000 2.646221 5.556595 4.646173 6.492152 5.233664 6.011654 4.876119 6.800487 1.107014 5.065088 2.163171 5.287578 3.981420 6.164855 2.186684 5.323009 2.815248 5.697023 6.061037 4.490882 6.864653 5.528923 5.861067 4.723034 7.464915 7.537371 0.000000 2.645238 4.040216 4.631971 5.274037 4.768450 5.172182 4.851598 5.695990 1.107648 3.287818 2.162700 3.619325 3.966419 4.874122 2.186576 3.648590 2.798783 4.181860 5.691613 3.945373 6.138407 4.569002 5.847301 5.032575 6.486070 6.305733 1.777690 0.000000 5.469478 2.657366 6.371111 4.664995 5.953280 5.215048 6.720542 4.896461 5.050591 1.106960 5.192666 2.164369 6.064283 3.999420 5.346827 2.186871 5.780837 2.809376 6.818572 5.450010 6.058592 4.461702 7.393605 7.449374 5.887292 4.769066 5.979955 4.223598 0.000000 3.919150 2.630709 5.145361 4.611000 5.060688 4.710513 5.569706 4.824751 3.274705 1.107643 3.519221 2.160674 4.744592 3.943581 3.710477 2.186484 4.299426 2.804662 6.028904 4.436073 5.647530 3.899995 6.370756 6.166506 5.814536 5.036605 4.213710 2.480044 1.777846 0.000000 2.121074 4.386100 2.684181 6.184383 4.501546 4.525026 4.099409 5.519812 2.201518 4.094392 1.106374 4.681661 2.702505 5.312328 2.838349 4.995952 4.267862 5.130032 5.594082 4.229900 5.163703 3.620009 4.754852 4.635444 6.452978 5.890302 3.103688 2.539275 4.509348 3.000849 0.000000 2.122555 5.821634 2.708943 7.258351 4.995589 5.471234 4.129345 6.661207 2.200373 5.630904 1.106132 6.072750 2.725080 6.524698 2.837133 6.330753 4.277761 6.432572 5.972847 4.746743 6.014877 4.781955 4.772638 4.295831 7.443083 7.201926 2.539442 3.102717 6.194611 4.548082 1.789697 0.000000 4.411288 2.121696 6.178527 2.662514 4.498539 4.500809 5.503045 4.091878 4.217248 2.200965 4.729910 1.106309 5.311277 2.690407 5.147747 2.827308 5.323349 4.263545 5.121757 3.582367 5.595690 4.251973 6.436872 5.866645 4.736918 4.636754 4.649456 3.134403 3.104391 2.544639 4.694723 5.823635 0.000000 5.822822 2.122118 7.211047 2.735835 5.460811 4.994600 6.645333 4.140362 5.712939 2.201127 6.073703 1.106157 6.499660 2.740316 6.438016 2.850211 6.597610 4.284027 6.008891 4.764835 5.975845 4.741146 7.426451 7.188012 4.792739 4.303654 6.303488 4.646346 2.533128 3.101246 5.767059 7.178350 1.790028 0.000000 4.133825 5.640776 5.208187 7.413230 6.691414 6.778069 6.458879 7.445325 2.184456 4.147945 2.769725 5.218495 5.143000 6.789738 1.109663 4.201352 2.180826 3.744756 7.738550 6.109116 7.568516 5.881510 7.247988 6.780900 8.399262 7.786234 3.100923 2.548426 4.694155 3.224820 2.605367 3.149899 5.138447 6.174211 0.000000 4.143347 6.808141 5.241862 8.317290 7.035330 7.445592 6.487228 8.323461 2.182993 5.655953 2.785190 6.480472 5.168931 7.766062 1.108786 5.704392 2.180952 5.375076 8.017433 6.475391 8.178729 6.663960 7.272151 6.561976 9.177714 8.817728 2.534011 3.099838 6.319214 4.689096 3.176148 2.621108 6.169680 7.491984 1.774786 0.000000 5.528384 4.128457 7.298880 5.200279 6.682134 6.647956 7.331951 6.443792 4.100013 2.183869 5.117463 2.774498 6.675082 5.132566 4.215743 1.109615 3.834369 2.181205 7.467794 5.766873 7.703344 6.079997 8.294971 7.654398 7.227749 6.791627 4.675525 3.146956 3.100711 2.542428 5.003608 6.088501 2.597497 3.176083 4.064482 5.320347 0.000000 6.715736 4.148656 8.206914 5.254467 7.383048 7.016254 8.240612 6.501192 5.617836 2.183498 6.381801 2.781934 7.668313 5.180205 5.704068 1.108810 5.439063 2.180584 8.121440 6.580998 8.011071 6.455283 9.104372 8.721638 7.290763 6.598942 6.311528 4.644617 2.539724 3.100164 6.026685 7.396147 3.152540 2.631758 5.300305 6.795456 1.775003 0.000000 5.152880 5.945682 6.953656 7.142480 7.355807 7.674823 7.447365 7.996181 2.839510 4.198840 4.249288 4.982298 6.470243 6.937248 2.198019 3.513783 1.106581 3.392287 8.238900 6.468225 8.660255 7.001012 8.434991 7.546823 8.805362 8.491397 3.189635 2.616933 5.080113 3.747138 4.477575 4.836218 4.550723 5.722152 2.542292 3.107417 2.800183 4.423872 0.000000 5.946897 7.398054 7.421000 8.784120 8.529605 8.854377 8.345828 9.372981 3.532997 5.597726 4.742624 6.573640 7.171278 8.458128 2.201436 4.956946 1.105117 4.356895 9.470792 7.748496 9.747929 8.082758 9.254538 8.418223 10.233125 9.824330 3.826261 3.819282 6.316324 4.989941 4.961546 4.965836 6.235080 7.360140 2.529181 2.522193 4.442343 5.887506 1.786833 0.000000 5.150982 7.059554 6.974440 8.068479 7.659700 8.263906 7.461484 8.813619 2.829455 5.695404 4.254073 6.289031 6.483069 7.889039 2.198131 5.222441 1.106030 5.145171 8.489572 6.803713 9.192493 7.666036 8.446453 7.337371 9.542999 9.442553 2.624139 3.148017 6.615492 5.064385 4.831588 4.504709 5.683013 7.121758 3.107751 2.551543 4.430382 6.139876 1.786386 1.787093 0.000000 5.773442 5.146316 6.968213 6.945707 7.553607 7.296480 7.841899 7.429697 4.059550 2.838186 4.797768 4.251969 6.768366 6.458843 3.422334 2.198179 3.381568 1.106607 8.540704 6.860737 8.191538 6.417317 8.661545 8.315309 8.413206 7.562823 4.968095 3.603983 3.178418 2.621845 4.343994 5.534749 4.483422 4.843751 2.689996 4.344197 2.543639 3.107285 2.790179 3.507285 4.417531 0.000000 7.241981 5.946104 8.623342 7.422451 8.750309 8.484965 9.236567 8.343064 5.466885 3.532989 6.404330 4.743336 8.305524 7.170376 4.857199 2.201614 4.316383 1.105136 9.646599 7.958012 9.439185 7.708173 10.107707 9.665649 9.251640 8.447801 6.215380 4.848184 3.822767 3.822964 6.039051 7.189464 4.953113 4.977017 4.321159 5.800511 2.529118 2.522648 3.463227 4.299747 5.203352 1.786930 0.000000 6.917139 5.154196 7.908176 6.981996 8.175190 7.625058 8.693089 7.470493 5.591597 2.830284 6.127392 4.251813 7.745255 6.489784 5.150521 2.198059 5.139661 1.106043 9.113147 7.554843 8.471867 6.764478 9.433738 9.304803 8.459293 7.378697 6.536396 4.968656 2.618730 3.159243 5.487177 6.946854 4.825562 4.500269 4.339203 6.066497 3.107914 2.550083 4.428166 5.228785 6.141455 1.786353 1.787084 0.000000 C14H26O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,5,6,7,8,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;;s1s9;s2s10;s1s3s7;s2s4s8;s9;s10;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3627936 0.2735629 0.1735858 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= 12880 NPrTT= 64002 LenC2= 11490 LenP2D= 35686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.17D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -848.416284954454 -848.576025260811 -0.159740306357 -848.659410061184 -0.083384800373 -847.939129829221 0.720280231963 -848.856215788522 -0.917085959301 -848.909212008543 -0.052996220021 -848.912315228962 -0.003103220419 -848.912449317391 -0.000134088429 -848.912460502778 -0.000011185387 -848.912596453363 -0.000135950586 -848.912596744343 -0.000000290980 -848.912596671790 0.000000072554 -848.912596858612 -0.000000186822 -848.912596877728 -0.000000019116 -848.912596878239 -0.000000000511 -848.912596878300 -0.000000000061 -848.912596878286 0.000000000014 -848.912596878 17 8.446705106699e+02 -4.775277420990e+03 1.684354397632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778208. IVT= 183750 IEndB= 183750 NGot= 2818572288 MDV= 2453118633 LenX= 2453118633 LenY= 2453064368 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607210. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.59D+02 3.67D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.92D+01 1.52D+00. 132 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.65D-02 2.12D-02. 132 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.74D-05 3.23D-04. 56 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.13D-09 3.39D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 7.10D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 587 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.628 1.367 155.936 0.380 -7.200 139.870 264.636 1.407 234.700 1.363 -31.501 272.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2647.200S 2017-04-14T21:09:25.000+02:00 -18.80127 -18.80119 -18.75666 -18.75657 -10.02397 -10.02395 -9.95275 -9.95270 -9.91253 -9.91252 -9.90356 -9.90353 -9.90274 -9.90251 -9.90195 -9.90190 -9.88986 -9.88973 -1.00232 -1.00219 -0.92482 -0.92476 -0.74586 -0.73323 -0.72841 -0.70088 -0.67039 -0.66002 -0.61796 -0.58545 -0.57596 -0.54330 -0.52930 -0.52929 -0.50390 -0.49969 -0.44935 -0.44294 -0.44167 -0.42292 -0.42238 -0.41780 -0.40491 -0.40453 -0.39355 -0.38723 -0.38392 -0.38005 -0.36816 -0.36163 -0.35850 -0.34766 -0.34376 -0.34026 -0.32491 -0.31562 -0.31288 -0.31227 -0.30849 -0.30184 -0.30136 -0.29593 -0.29456 -0.29327 -0.29092 -0.28959 -0.28813 -0.25411 -0.25284 -0.22151 -0.22065 -0.04433 -0.04320 0.03748 0.04417 0.05017 0.06393 0.07440 0.09228 0.10592 0.10786 0.10964 0.12289 0.12399 0.12796 0.12993 0.13138 0.13486 0.13768 0.14505 0.14901 0.15727 0.15984 0.16125 0.16411 0.16867 0.17058 0.17303 0.17386 0.17435 0.18467 0.18609 0.19206 0.19329 0.19862 0.19920 0.20238 0.20904 0.21605 0.21944 0.22664 0.23367 0.23625 0.24242 0.24331 0.25289 0.26107 0.26355 0.26500 0.27999 0.29304 0.29906 0.30216 0.30515 0.31375 0.32318 0.32719 0.33136 0.34138 0.34814 0.35619 0.36471 0.36496 0.37154 0.37971 0.38865 0.39497 0.40470 0.41419 0.41623 0.42070 0.43466 0.44261 0.45147 0.46044 0.46542 0.47272 0.47735 0.47939 0.48323 0.50609 0.50690 0.51121 0.52082 0.55758 0.58070 0.59710 0.59812 0.67619 0.69124 0.71185 0.75949 0.76222 0.78348 0.79429 0.82311 0.83411 0.84076 0.84367 0.86651 0.88130 0.89465 0.90626 0.91729 0.92423 0.94616 0.95377 0.96748 0.97626 0.98498 0.99341 0.99509 1.03136 1.03540 1.03735 1.05456 1.06778 1.07189 1.07912 1.09612 1.09834 1.13207 1.13408 1.14423 1.14744 1.15453 1.16178 1.17118 1.18611 1.19338 1.20542 1.21135 1.24534 1.24929 1.25689 1.33914 1.34932 1.40214 1.43709 1.44664 1.65992 1.69554 1.72958 1.75663 22.38033 22.43446 22.47826 22.48809 22.55649 22.56548 22.58044 22.61162 22.63034 22.63734 22.65556 22.65718 22.66209 22.66573 41.51383 41.51946 41.54170 41.54328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264695 -0.264707 -0.241381 -0.241465 -0.375776 -0.375127 -0.503464 -0.503860 -0.373046 -0.372717 -0.257336 -0.256991 0.249342 0.248990 -0.348382 -0.349194 -0.689053 -0.689518 0.207731 0.238836 0.207235 0.239165 0.226274 0.232518 0.226739 0.232657 0.213323 0.203326 0.213383 0.203998 0.219741 0.222356 0.220330 0.221661 0.191646 0.200698 0.192500 0.200017 0.213994 0.219019 0.213954 0.214212 0.218927 0.214141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.264695 -0.264707 -0.241381 -0.241465 0.070790 0.071273 -0.044672 -0.044464 0.043603 0.044664 0.184760 0.185001 0.249342 0.248990 0.043962 0.043322 -0.042086 -0.042238 0.00000 8.19116931e-01 1.65267353e-02 -5.33991648e-03 1.96628339e+02 1.36667372e+00 1.55936392e+02 3.80221180e-01 -7.20003337e+00 1.39869529e+02 -4.9313 0.0005 0.0007 0.0010 3.4510 7.7405 15.1674 20.5306 30.1914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9847 19.3940 30.1277 36.7745 45.3623 51.3330 54.1877 79.6152 86.1189 95.3065 97.4880 111.8298 127.3997 168.3059 172.7136 191.6205 199.6261 232.1922 234.1279 234.8058 243.2154 268.4857 306.6592 328.5486 403.1175 407.3265 422.1371 451.0620 482.2358 585.4615 587.1338 659.2777 669.5951 737.2958 740.8257 786.4236 795.6863 796.8634 808.5097 819.4106 826.6399 898.3376 907.3790 911.2099 914.0999 929.8702 930.6218 947.6253 989.3923 1036.4046 1040.4329 1040.7274 1053.3632 1054.9767 1081.9428 1082.5477 1123.7556 1123.8058 1136.1440 1144.6364 1145.7583 1147.6435 1210.5115 1210.9458 1211.4384 1219.1868 1242.7499 1266.1903 1270.0121 1270.7305 1272.0335 1283.6875 1284.0302 1286.1248 1321.2976 1322.8288 1325.3734 1342.6416 1344.0461 1367.6431 1371.7985 1376.2876 1390.8903 1392.7598 1447.2936 1449.8288 1460.7241 1464.0201 1469.7467 1470.7941 1471.0271 1472.5706 1474.2683 1479.2895 1480.3961 1483.5089 1488.9514 1492.6458 1635.9123 1636.4644 2966.2186 2966.6869 2974.2186 2974.7797 2987.3670 2988.0555 2988.2756 2993.2807 2998.0152 2998.8420 3008.9294 3009.7554 3009.8646 3010.0681 3039.6312 3039.8162 3041.0382 3063.3088 3065.4799 3066.9957 3073.0263 3075.4001 3076.6564 3076.9932 3084.0430 3086.2226 4.5637 4.5935 5.5362 3.7050 7.4803 2.1581 2.9536 2.8699 1.9353 3.0338 3.1177 2.1105 2.1582 2.8921 2.4570 2.7818 3.4961 1.1991 3.8066 3.6234 1.1292 2.5196 2.7610 3.3868 2.8908 2.9748 3.3742 3.4088 4.4662 4.6258 4.2501 1.9774 3.5950 1.0700 1.0687 2.1141 1.1406 1.1620 5.5110 2.6431 3.0702 1.8142 1.8097 2.1403 2.8107 1.1656 1.1642 5.1702 3.0795 2.4056 3.3368 3.2224 2.1154 2.9607 2.1741 2.1726 2.6165 2.5913 2.1889 1.5533 1.4924 1.5303 2.0488 1.3584 1.3563 1.6618 1.5422 1.2111 1.2721 1.2028 1.2266 1.2345 1.1260 1.0846 1.3289 1.3106 1.1764 1.4406 1.4498 1.5136 1.5732 1.5525 1.2176 1.2176 1.0872 1.0903 1.0780 1.0820 1.0777 1.0767 1.0776 1.0713 1.0465 1.0691 1.0424 1.0635 1.0899 1.0871 10.4319 10.3109 1.0595 1.0588 1.0371 1.0362 1.0606 1.0600 1.0601 1.0620 1.0570 1.0570 1.0614 1.0990 1.0613 1.0990 1.1019 1.0996 1.1031 1.1036 1.1035 1.1041 1.1045 1.1024 1.1006 1.1006 1.1006 1.1010 0.0006 0.0010 0.0030 0.0030 0.0091 0.0034 0.0051 0.0107 0.0085 0.0162 0.0175 0.0156 0.0206 0.0483 0.0432 0.0602 0.0821 0.0381 0.1229 0.1177 0.0394 0.1070 0.1530 0.2154 0.2768 0.2908 0.3543 0.4086 0.6119 0.9342 0.8632 0.5064 0.9497 0.3427 0.3456 0.7704 0.4255 0.4347 2.1225 1.0456 1.2361 0.8626 0.8779 1.0471 1.3837 0.5938 0.5940 2.7355 1.7761 1.5224 2.1282 2.0564 1.3829 1.9414 1.4995 1.5001 1.9468 1.9282 1.6647 1.1990 1.1543 1.1875 1.7688 1.1736 1.1727 1.4554 1.4033 1.1440 1.2089 1.1443 1.1694 1.1985 1.0938 1.0571 1.3669 1.3512 1.2175 1.5300 1.5431 1.6681 1.7443 1.7326 1.3878 1.3916 1.3417 1.3503 1.3552 1.3664 1.3716 1.3723 1.3739 1.3687 1.3401 1.3784 1.3460 1.3790 1.4237 1.4270 16.4488 16.2689 5.4925 5.4903 5.4052 5.4028 5.5767 5.5764 5.5776 5.6064 5.5977 5.6006 5.6618 5.8658 5.6646 5.8670 5.9985 5.9864 6.0104 6.1019 6.1096 6.1190 6.1452 6.1430 6.1383 6.1394 6.1675 6.1788 0.8837 0.3649 0.6857 0.0066 0.0264 0.5623 0.1241 0.7355 0.2700 1.5217 0.2217 0.0106 0.0111 0.1517 9.1191 3.5102 1.3563 0.6410 4.4980 5.9417 0.0569 2.9107 1.7846 5.0144 6.8112 2.2393 6.6905 1.6665 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