Gaussian 09 GINC-KIMIK2028 CBGUSER 000195556 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 393.1610095999998 0 1 AuxInfo=1/0/N:21,24,20,26,19,22,25,23,28,13,15,14,17,18,16,27,1,2,3,12,6,8,7,9,10,5,11,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,20.1,25.1/rA:41FFFOOOOOOO1OO1CCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s8s13;s4s5s14;s4s15;s9s10s17;s5;s19;s19;;s11s20s22;s21s22;s22;s25;s1s2s3s25;s11s12s26;s13;s14;s15;s16;s17;s6;s7;s8;s20;s21;s24;s9;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1861.inp" -scrdir="/scratch/" chk=000195556.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 000195556 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 19 19 19 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 22 24 25 25 26 26 27 27 27 16 17 16 19 13 34 14 35 15 36 18 40 18 23 28 28 14 15 29 16 30 17 31 32 18 33 20 21 23 37 24 38 23 24 25 39 26 27 28 41 1.3427 1.3424 1.3425 1.4139 1.4472 1.4524 1.3694 1.4286 0.9818 1.4211 1.0009 1.4305 0.9981 1.3713 0.9992 1.2015 1.3625 1.4404 1.197 1.5479 1.5488 1.1168 1.5509 1.1191 1.5411 1.115 1.114 1.5234 1.1239 1.3885 1.4229 1.4059 1.0912 1.3781 1.0896 1.4201 1.4227 1.4434 1.0924 1.3528 1.5225 1.4562 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 14 15 18 23 6 6 6 14 14 15 7 7 7 13 13 16 8 8 8 13 13 17 4 4 4 5 5 14 4 4 4 15 15 18 9 9 10 5 5 20 19 19 23 19 19 24 23 23 24 11 11 20 21 21 22 22 22 26 25 25 28 1 1 1 2 2 3 11 11 12 4 5 6 7 8 9 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 17 19 34 35 36 40 28 14 15 29 15 29 29 13 16 30 16 30 30 13 17 31 17 31 31 5 14 32 14 32 32 15 18 33 18 33 33 10 17 17 20 21 21 23 37 37 24 38 38 24 25 25 20 22 22 22 39 39 26 27 27 28 41 41 2 3 25 3 25 25 12 26 26 115.5618 120.3361 110.9383 110.0326 110.9255 113.1125 121.2387 111.1532 103.708 110.2121 112.0991 109.3026 110.2686 109.3351 107.1597 104.0438 115.289 111.2208 109.118 104.7699 112.971 107.0039 108.5614 111.088 112.2184 109.1035 116.7307 102.9164 103.1215 111.2292 113.8709 108.4207 104.0317 109.2004 113.5636 110.9437 110.372 121.7115 109.8632 128.4091 125.2566 112.7743 121.9683 117.2106 123.2381 119.5226 119.3683 118.8601 121.7714 116.9203 117.207 125.8721 114.4791 122.3912 123.1297 121.3984 118.3383 120.2633 120.9377 119.631 119.4313 122.1835 124.1046 113.7119 103.4478 104.6584 114.0313 103.4801 115.7893 114.0591 112.5105 116.0412 131.4482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 17 16 16 16 19 19 19 16 16 34 34 34 35 35 35 36 36 36 40 40 28 28 23 23 6 6 6 15 15 15 29 29 29 6 6 6 14 14 14 29 29 29 7 7 7 13 13 13 30 30 30 8 8 8 13 13 13 31 31 31 4 4 15 15 33 33 5 5 21 21 5 5 20 20 19 19 37 37 19 19 38 38 24 24 25 25 23 23 25 25 23 23 24 24 22 22 27 27 22 22 22 26 26 26 25 25 41 41 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 26 26 26 26 16 16 16 17 17 17 16 16 16 19 19 13 13 13 14 14 14 15 15 15 18 18 23 23 28 28 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 5 14 32 15 18 33 4 14 32 20 21 14 15 29 13 16 30 13 17 31 10 17 20 22 12 26 7 16 30 7 16 30 7 16 30 8 17 31 8 17 31 8 17 31 4 5 32 4 5 32 4 5 32 4 18 33 4 18 33 4 18 33 9 10 9 10 9 10 23 37 23 37 24 38 24 38 11 22 11 22 22 39 22 39 11 20 11 20 21 39 21 39 26 27 26 27 28 41 28 41 1 2 3 1 2 3 11 12 11 12 -72.9571 43.3653 168.841 -61.9979 176.8339 58.995 -62.0568 173.2273 50.7933 7.5753 -172.7407 -69.8281 169.5347 51.5146 48.1555 -77.4468 167.0493 -129.7528 -11.7635 112.2304 2.9457 -178.4002 179.8065 -0.108 -179.826 0.2788 157.5776 -81.6525 43.2395 -86.8689 33.901 158.793 35.7041 156.474 -78.634 -170.9607 68.0902 -55.7589 69.0435 -51.9057 -175.7547 -52.9797 -173.9289 62.2221 93.3471 -147.0718 -26.4252 -28.5998 90.9813 -148.3721 -154.5774 -34.9963 85.6503 -50.4707 64.6204 -170.38 65.2778 -179.6312 -54.6315 -171.5509 -56.4599 68.5398 49.5938 -131.8675 -68.0736 110.4652 166.6207 -14.8406 -179.6501 2.3102 0.6933 -177.3463 179.8001 -0.3404 -0.5041 179.3554 179.7988 -0.2875 -2.0855 177.8283 -0.1231 179.9408 -179.9783 0.0855 179.6124 -0.2946 -0.1428 179.9501 0.5004 -179.5647 -179.7683 0.1667 0.2136 -179.7268 -179.517 0.5426 -0.0355 179.942 179.905 -0.1175 59.5948 179.4785 -60.571 -120.3465 -0.4628 119.4877 -0.2081 179.9211 179.8123 -0.0585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 99417 LenC2= 14852 LenP2D= 46320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.91D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00437 0.00470 0.00871 0.00983 0.01113 0.01255 0.01383 0.01457 0.01475 0.01729 0.01813 0.01864 0.01902 0.01981 0.02010 0.02034 0.02061 0.02074 0.02100 0.02146 0.02154 0.02188 0.02868 0.03265 0.03781 0.04027 0.04418 0.04541 0.05003 0.05260 0.05436 0.05573 0.05932 0.06613 0.07052 0.07092 0.07211 0.07966 0.08810 0.09610 0.10307 0.10544 0.11166 0.11479 0.13871 0.15721 0.15903 0.15961 0.16001 0.16067 0.16422 0.16824 0.17096 0.18270 0.19234 0.20365 0.20613 0.21487 0.22445 0.23398 0.23607 0.24386 0.24598 0.24633 0.24977 0.24994 0.25032 0.25054 0.25111 0.25127 0.25897 0.26504 0.27194 0.27848 0.28991 0.29540 0.30389 0.31189 0.31682 0.31989 0.32042 0.32235 0.32326 0.33574 0.34170 0.34552 0.34739 0.34856 0.35794 0.37763 0.38566 0.38818 0.39434 0.40261 0.40546 0.41002 0.41854 0.42242 0.43764 0.44396 0.45975 0.46727 0.47670 0.47970 0.48419 0.48658 0.50319 0.50479 0.51436 0.52043 0.54113 0.55504 0.56633 0.57768 1.00477 1.05166 RFO step: Lambda=-1.96684749D-07. 1 2 0.00132513 0.00000098 0.00000064 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.68430 2.65639 2.68399 2.74282 2.81654 2.81732 2.66060 2.76726 1.88054 2.74615 1.90299 2.77909 1.88514 2.66634 1.88026 2.34499 2.64128 2.75007 2.34786 2.93446 2.93915 2.08294 2.93019 2.08610 2.92451 2.09318 2.08419 2.88508 2.08903 2.66144 2.68779 2.66109 2.06255 2.64079 2.06603 2.70086 2.69814 2.74608 2.06492 2.60379 2.85899 2.76253 2.06306 1.97442 2.07883 1.90467 1.85608 1.89480 1.93103 2.12939 1.96932 1.91135 1.87058 1.91789 1.90003 1.89265 1.95558 1.90383 1.86540 1.93478 1.91463 1.88713 1.85009 1.96751 1.93629 1.89832 1.90361 1.90617 1.93628 1.99170 1.82730 1.84750 1.92700 1.93568 1.93206 1.83780 1.91594 2.01540 1.89356 1.86656 2.13417 1.94637 2.20257 2.15727 2.01098 2.11493 2.06028 2.14659 2.07548 2.09170 2.07793 2.11352 2.05135 2.04019 2.19163 2.01921 2.12595 2.13796 2.11007 2.08002 2.09308 2.12291 2.08910 2.07118 2.13549 2.12644 2.02125 1.85875 1.85035 1.95616 1.85844 1.97443 1.95730 2.05040 2.01243 2.22035 -1.16350 0.92144 3.04095 -1.00487 3.08876 1.08511 -1.22454 2.88928 0.79320 0.18377 -2.96029 0.41576 -1.72641 2.50709 0.65490 -1.49409 2.75270 -2.83846 -0.76359 1.38048 0.05236 -3.10102 3.13076 0.00066 -3.14112 0.00132 2.93200 -1.21977 0.86311 -1.21268 0.91874 3.00162 0.85772 2.98914 -1.21117 -3.00063 1.16259 -0.91482 1.11011 -1.00985 -3.08726 -0.96483 -3.08479 1.12098 1.28392 -2.86492 -0.77452 -0.87742 1.25693 -2.93586 -2.97675 -0.84240 1.24800 -1.00343 1.08226 -3.10678 1.04312 3.12881 -1.06024 3.11894 -1.07856 1.01558 1.38370 -1.77025 -0.75306 2.37618 -2.86189 0.26734 -3.13126 0.05473 0.01294 -3.08426 3.13832 0.00651 -0.00568 -3.13749 3.14087 -0.01229 -0.04325 3.08677 -0.00280 -3.13862 3.12881 -0.00702 3.13352 0.00420 -0.00240 -3.13172 0.00352 3.13930 3.13889 -0.00851 0.00218 -3.13957 -3.13323 0.00821 -0.00020 3.14159 3.14155 0.00015 1.03786 3.13976 -1.04109 -2.10388 -0.00198 2.10036 -0.00154 3.14099 3.13986 -0.00078 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00011 0.00005 -0.00007 0.00007 -0.00003 0.00004 0.00005 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00011 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00005 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 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0.00017 -0.00002 0.00000 0.00012 -0.00002 -0.00014 0.00000 -0.00018 0.00000 0.00014 -0.00003 0.00031 0.00045 0.00027 0.00008 0.00001 0.00016 -0.00012 -0.00019 -0.00004 -0.00034 -0.00041 -0.00026 -0.00023 0.00001 -0.00002 -0.00001 0.00024 0.00020 -0.00002 0.00022 0.00018 -0.00021 -0.00035 -0.00017 -0.00004 -0.00018 0.00000 -0.00017 -0.00031 -0.00013 -0.00155 -0.00158 -0.00144 -0.00147 -0.00143 -0.00146 -0.00035 -0.00036 -0.00001 -0.00002 0.00034 0.00034 0.00003 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00003 0.00003 -0.00004 0.00003 -0.00005 -0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00003 -0.00009 0.00001 -0.00010 0.00006 -0.00004 -0.00003 -0.00002 0.00008 0.00009 0.00001 0.00001 0.00000 -0.00009 -0.00009 -0.00011 0.00003 -0.00013 0.00002 -0.00014 0.00003 0.00004 0.00002 -0.00001 -0.00002 -0.00015 0.00004 0.00032 0.00006 -0.00016 0.00013 -0.00006 0.00010 0.00013 -0.00002 0.00005 0.00002 -0.00002 0.00000 0.00002 0.00015 -0.00005 0.00014 -0.00001 0.00021 -0.00003 0.00001 -0.00019 -0.00004 0.00001 -0.00006 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00022 -0.00073 0.00006 0.00007 0.00003 -0.00001 0.00018 0.00002 -0.00045 0.00001 0.00002 0.00020 -0.00036 0.00044 0.00007 -0.00011 0.00018 -0.00020 0.00023 -0.00005 0.00008 -0.00016 -0.00003 -0.00008 0.00013 0.00020 -0.00025 -0.00012 -0.00004 0.00008 -0.00008 0.00007 0.00010 -0.00025 -0.00011 0.00030 -0.00006 -0.00019 0.00025 -0.00017 0.00008 0.00008 -0.00003 -0.00013 0.00016 -0.00007 0.00012 -0.00005 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 -0.00032 -0.00024 -0.00020 0.00002 0.00033 -0.00010 -0.00058 -0.00083 -0.00084 0.00136 0.00108 0.00125 0.00110 0.00110 0.00015 0.00023 0.00020 0.00179 0.00172 0.00164 0.00028 0.00032 -0.00004 -0.00002 0.00002 0.00005 -0.00036 -0.00013 -0.00033 -0.00020 0.00003 -0.00017 0.00007 0.00030 0.00010 -0.00012 -0.00011 0.00009 -0.00037 -0.00036 -0.00016 -0.00053 -0.00051 -0.00031 0.00004 0.00024 0.00017 0.00028 0.00048 0.00041 0.00025 0.00045 0.00038 0.00012 -0.00002 0.00011 0.00028 0.00013 0.00027 0.00011 -0.00004 0.00010 -0.00205 -0.00202 -0.00184 -0.00181 -0.00176 -0.00173 -0.00031 -0.00037 -0.00002 -0.00008 0.00029 0.00032 0.00002 0.00005 0.00003 0.00002 0.00008 0.00007 -0.00002 0.00004 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00007 0.00002 -0.00007 0.00004 -0.00005 0.00001 0.00002 0.00010 0.00011 -0.00003 -0.00003 -0.00004 -0.00011 -0.00011 -0.00012 -0.00005 -0.00001 -0.00005 -0.00002 2.68433 2.65642 2.68401 2.74281 2.81652 2.81717 2.66064 2.76758 1.88059 2.74599 1.90312 2.77904 1.88524 2.66647 1.88025 2.34504 2.64130 2.75005 2.34787 2.93449 2.93930 2.08289 2.93033 2.08609 2.92472 2.09315 2.08420 2.88489 2.08899 2.66144 2.68773 2.66109 2.06255 2.64084 2.06602 2.70085 2.69812 2.74612 2.06492 2.60378 2.85899 2.76255 2.06306 1.97446 2.07905 1.90394 1.85614 1.89487 1.93107 2.12938 1.96950 1.91137 1.87014 1.91791 1.90006 1.89285 1.95522 1.90427 1.86547 1.93467 1.91481 1.88693 1.85032 1.96746 1.93638 1.89816 1.90359 1.90609 1.93641 1.99190 1.82705 1.84739 1.92696 1.93576 1.93198 1.83788 1.91604 2.01515 1.89345 1.86686 2.13411 1.94618 2.20283 2.15710 2.01106 2.11502 2.06025 2.14647 2.07564 2.09163 2.07804 2.11346 2.05138 2.04019 2.19160 2.01923 2.12596 2.13794 2.11008 2.08000 2.09309 2.12289 2.08910 2.07119 2.13550 2.12643 2.02126 1.85873 1.85035 1.95620 1.85844 1.97443 1.95727 2.05042 2.01245 2.22032 -1.16382 0.92120 3.04076 -1.00485 3.08909 1.08501 -1.22513 2.88845 0.79236 0.18513 -2.95921 0.41702 -1.72531 2.50818 0.65505 -1.49386 2.75290 -2.83666 -0.76188 1.38212 0.05265 -3.10070 3.13072 0.00063 -3.14109 0.00137 2.93164 -1.21990 0.86278 -1.21287 0.91877 3.00145 0.85779 2.98944 -1.21107 -3.00075 1.16249 -0.91473 1.10975 -1.01020 -3.08742 -0.96535 -3.08530 1.12067 1.28396 -2.86467 -0.77434 -0.87715 1.25740 -2.93545 -2.97650 -0.84195 1.24838 -1.00330 1.08224 -3.10667 1.04340 3.12894 -1.05997 3.11905 -1.07860 1.01567 1.38165 -1.77227 -0.75490 2.37437 -2.86365 0.26562 -3.13157 0.05435 0.01293 -3.08434 3.13861 0.00683 -0.00565 -3.13744 3.14091 -0.01227 -0.04317 3.08683 -0.00282 -3.13858 3.12876 -0.00700 3.13349 0.00419 -0.00241 -3.13171 0.00354 3.13926 3.13889 -0.00858 0.00219 -3.13964 -3.13319 0.00816 -0.00019 -3.14158 -3.14154 0.00026 1.03783 3.13974 -1.04112 -2.10399 -0.00209 2.10023 -0.00159 3.14098 3.13981 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000021 0.006525 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892028e-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 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 22 24 25 25 26 26 27 27 27 16 17 16 19 13 34 14 35 15 36 18 40 18 23 28 28 14 15 29 16 30 17 31 32 18 33 20 21 23 37 24 38 23 24 25 39 26 27 28 41 1.4205 1.4057 1.4203 1.4514 1.4904 1.4909 1.4079 1.4644 0.9951 1.4532 1.007 1.4706 0.9976 1.411 0.995 1.2409 1.3977 1.4553 1.2424 1.5529 1.5553 1.1022 1.5506 1.1039 1.5476 1.1077 1.1029 1.5267 1.1055 1.4084 1.4223 1.4082 1.0915 1.3974 1.0933 1.4292 1.4278 1.4532 1.0927 1.3779 1.5129 1.4619 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 16 16 13 14 15 18 23 6 6 6 14 14 15 7 7 7 13 13 16 8 8 8 13 13 17 4 4 4 5 5 14 4 4 4 15 15 18 9 9 10 5 5 20 19 19 23 19 19 24 23 23 24 11 11 20 21 21 22 22 22 26 25 25 28 1 1 1 2 2 3 11 11 12 4 5 6 7 8 9 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 17 19 34 35 36 40 28 14 15 29 15 29 29 13 16 30 16 30 30 13 17 31 17 31 31 5 14 32 14 32 32 15 18 33 18 33 33 10 17 17 20 21 21 23 37 37 24 38 38 24 25 25 20 22 22 22 39 39 26 27 27 28 41 41 2 3 25 3 25 25 12 26 26 113.126 119.108 109.1293 106.3457 108.5642 110.6401 122.0048 112.8337 109.5123 107.1766 109.8872 108.8639 108.4408 112.0467 109.0816 106.8798 110.855 109.7001 108.1245 106.0024 112.73 110.9415 108.7658 109.069 109.2152 110.9407 114.1159 104.6963 105.8542 110.4088 110.9062 110.699 105.2984 109.7752 115.474 108.4928 106.946 122.2792 111.5187 126.1982 123.6024 115.2207 121.1767 118.0454 122.9908 118.9161 119.8456 119.0565 121.0955 117.5337 116.8943 125.5711 115.6924 121.8082 122.496 120.8984 119.1761 119.9247 121.6338 119.6965 118.6697 122.3547 121.8362 115.8091 106.4984 106.0172 112.0795 106.4806 113.1266 112.1451 117.4795 115.3039 127.2165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 17 16 16 16 19 19 19 16 16 34 34 34 35 35 35 36 36 36 40 40 28 28 23 23 6 6 6 15 15 15 29 29 29 6 6 6 14 14 14 29 29 29 7 7 7 13 13 13 30 30 30 8 8 8 13 13 13 31 31 31 4 4 15 15 33 33 5 5 21 21 5 5 20 20 19 19 37 37 19 19 38 38 24 24 25 25 23 23 25 25 23 23 24 24 22 22 27 27 22 22 22 26 26 26 25 25 41 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 26 26 26 16 16 16 17 17 17 16 16 16 19 19 13 13 13 14 14 14 15 15 15 18 18 23 23 28 28 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 5 14 32 15 18 33 4 14 32 20 21 14 15 29 13 16 30 13 17 31 10 17 20 22 12 26 7 16 30 7 16 30 7 16 30 8 17 31 8 17 31 8 17 31 4 5 32 4 5 32 4 5 32 4 18 33 4 18 33 4 18 33 9 10 9 10 9 10 23 37 23 37 24 38 24 38 11 22 11 22 22 39 22 39 11 20 11 20 21 39 21 39 26 27 26 27 28 41 28 41 1 2 3 1 2 3 11 12 11 -66.6637 52.7945 174.2338 -57.5747 176.9729 62.1723 -70.1612 165.5436 45.447 10.5292 -169.6122 23.8214 -98.9158 143.6455 37.5229 -85.605 157.7183 -162.6317 -43.7507 79.0956 3.0002 -177.6755 179.3796 0.0376 -179.9728 0.0758 167.9912 -69.8876 49.4526 -69.4813 52.64 171.9802 49.1438 171.2651 -69.3948 -171.9236 66.6117 -52.4155 63.6048 -57.8599 -176.8871 -55.2806 -176.7453 64.2276 73.5631 -164.1476 -44.3766 -50.2727 72.0166 -168.2124 -170.5551 -48.2659 71.5051 -57.492 62.0091 -178.0056 59.7665 179.2675 -60.7472 178.702 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 393.1610095999998 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0.89897 0.91518 0.80867 -0.10389 -0.04974 0.16895 1.17426 0.81403 0.74515 0.60083 0.94312 0.90355 0.81046 0.22356 0.05186 0.19668 1.17462 0.81373 0.81948 0.27924 0.83185 0.79326 0.75523 0.10187 0.10527 0.08290 1.17451 0.81388 0.80258 0.20844 0.80752 0.88051 0.80869 0.16794 0.07659 0.14757 0.50891 0.21111 0.50740 0.23643 0.50950 0.22394 0.50807 0.20658 0.49649 0.19829 0.48806 0.15327 0.47021 0.16871 0.46444 0.14217 0.50508 0.17049 0.51172 0.22308 0.51449 0.22365 0.46258 0.13239 0.50287 0.21557 4.2777 -2.4282 -0.5331 4.9476 -163.8116 -154.8273 -173.4935 7.2445 -1.4359 2.0007 0.2325 9.2169 -9.4494 7.2445 -1.4359 2.0007 23.6875 -45.2991 38.3258 94.9360 30.2519 -9.1889 -37.2451 -5.3730 -37.4247 47.1941 -13374.0614 -2374.2837 -1245.3629 194.0270 -211.6662 543.0475 -66.4596 61.3601 29.1156 -2386.5537 -2475.5376 -730.0338 32.5010 45.9459 161.7081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.1610095999998 AuxInfo=1/0/N:21,24,20,26,19,22,25,23,28,13,15,14,17,18,16,27,1,2,3,12,6,8,7,9,10,5,11,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,20.1,25.1/rA:41FFFOOOOOOO1OO1CCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s8s13;s4s5s14;s4s15;s9s10s17;s5;s19;s19;;s11s20s22;s21s22;s22;s25;s1s2s3s25;s11s12s26;s13;s14;s15;s16;s17;s6;s7;s8;s20;s21;s24;s9;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264473 0.000000 2.268999 2.264077 0.000000 8.336804 9.182298 8.091985 0.000000 6.656558 7.958502 6.658163 2.424069 0.000000 8.973546 10.335969 8.665952 3.604847 2.847853 0.000000 9.999716 11.295949 10.259549 3.077178 3.694791 3.781868 0.000000 11.094856 12.069934 10.806898 2.955433 4.571545 3.710678 2.691010 0.000000 10.872991 11.349323 10.207178 3.004866 5.242162 5.166714 4.766743 2.693704 0.000000 9.484015 9.743901 8.449942 3.267652 4.843662 5.112253 5.978058 4.330857 2.323962 0.000000 5.050293 5.050610 5.052425 4.972930 4.857007 7.523910 7.280163 7.900955 6.994102 6.002485 0.000000 5.820966 4.982232 5.820028 7.061899 7.164816 9.804162 9.368355 9.902492 8.656810 7.623535 2.308696 0.000000 9.627400 10.920852 9.454068 2.945203 3.030028 1.464373 2.493434 2.417219 4.351925 4.923512 7.494215 9.733872 0.000000 8.942501 10.297719 9.081988 2.519942 2.426946 2.514077 1.453198 2.913825 4.722754 5.382954 6.666078 8.889090 1.552851 0.000000 10.114384 11.124766 9.687600 2.499405 3.631403 2.466762 3.078246 1.470633 2.888317 3.678213 7.357446 9.470944 1.555333 2.544319 0.000000 7.802251 8.970710 7.872993 1.451440 1.490862 3.117975 2.447322 3.462855 4.334958 4.573163 5.133071 7.356804 2.555399 1.550588 2.933317 0.000000 9.013420 9.823866 8.463018 1.490449 2.984732 2.984942 3.673092 2.513278 2.429401 2.471533 5.982452 8.046507 2.522448 2.943907 1.547583 2.455077 0.000000 9.697239 10.186337 8.917170 2.398555 4.297068 4.395651 4.824740 3.109862 1.410964 1.240915 6.158420 7.951374 3.929668 4.362017 2.599673 3.734184 1.526717 0.000000 5.389759 6.576729 5.390047 3.078850 1.407931 4.110180 4.871015 5.708672 5.860645 5.058531 3.664054 5.958071 4.400225 3.748102 4.787842 2.499424 3.794450 4.798019 0.000000 5.402243 6.202523 5.401421 3.072822 2.482046 5.192251 5.258347 5.992886 5.673425 4.874761 2.375538 4.682806 5.211508 4.423541 5.291698 2.924295 4.070578 4.718463 1.408373 0.000000 4.396469 5.823478 4.394520 4.416925 2.389943 4.605950 6.011778 6.878848 7.076571 6.002401 4.203440 6.340852 5.255887 4.766445 5.805171 3.762038 4.894297 5.900418 1.422316 2.465862 0.000000 3.048388 3.779427 3.051043 5.460007 4.243117 6.795245 7.545908 8.330909 7.879058 6.574422 2.470243 4.161604 7.215052 6.548751 7.433065 5.193697 6.189540 6.750615 2.838492 2.487613 2.457773 0.000000 4.375592 4.890888 4.379183 4.412174 3.735633 6.427150 6.634877 7.357458 6.780486 5.702157 1.397705 3.591934 6.575817 5.808392 6.630053 4.326873 5.326204 5.782909 2.414838 1.408187 2.806929 1.429231 0.000000 3.096282 4.429723 3.093328 5.428071 3.683095 5.966701 7.242088 8.086061 7.978419 6.681369 3.742649 5.584728 6.609277 6.072719 7.040194 4.930875 5.972601 6.771219 2.440115 2.846876 1.397446 1.427792 2.442940 0.000000 2.433571 2.436286 2.434372 6.775366 5.694531 8.223396 8.927998 9.687352 9.030189 7.602778 2.825335 3.652900 8.657011 7.979999 8.813579 6.595612 7.507044 7.915410 4.288214 3.775158 3.822845 1.453163 2.456286 2.562063 0.000000 3.484869 2.727356 3.484181 7.153879 6.479510 9.099007 9.416718 10.106841 9.195683 7.832610 2.464444 2.424411 9.369300 8.621064 9.371121 7.148336 7.985091 8.195660 5.090478 4.230522 4.927895 2.471948 2.824171 3.806342 1.377866 0.000000 1.420469 1.405700 1.420305 7.996695 6.624082 8.962463 10.038696 10.837241 10.282456 8.726377 4.338194 4.911587 9.581023 8.986086 9.852175 7.707511 8.608150 9.088661 5.265543 5.049814 4.434077 2.564937 3.849674 3.037099 1.512914 2.487495 0.000000 4.747097 4.184926 4.746977 6.409253 6.192644 8.856038 8.720549 9.333404 8.280769 7.129661 1.455274 1.242434 8.909485 8.095979 8.766176 6.570286 7.355575 7.432047 4.907762 3.740404 5.159004 2.922367 2.495486 4.347925 2.488267 1.461868 3.859379 0.000000 10.574908 11.950210 10.465029 3.924923 4.029181 2.076698 2.662644 2.596417 4.953993 5.794939 8.545064 10.779749 1.102245 2.175568 2.172232 3.497563 3.474033 4.751428 5.425814 6.260659 6.220378 8.255173 7.632120 7.596994 9.703392 10.432171 10.597243 9.968172 0.000000 8.653435 10.206171 8.989807 3.432647 2.539728 2.700776 2.064468 3.940005 5.813295 6.315543 6.962914 9.210859 2.187624 1.103917 3.500297 2.165163 3.895533 5.367789 3.818029 4.687445 4.600382 6.553882 5.989291 5.924890 7.982188 8.731244 8.868356 8.342096 2.570930 0.000000 10.698984 11.669961 10.090870 3.449966 4.396760 2.651197 4.077742 2.134037 3.182994 3.752289 8.128898 10.218086 2.184416 3.501626 1.107664 3.938182 2.179514 2.868746 5.512311 6.091688 6.381212 8.074335 7.368401 7.603076 9.433308 10.035836 10.394842 9.495691 2.524211 4.337644 0.000000 7.639751 8.792950 7.957741 2.033548 2.141461 4.156525 2.603367 4.115700 4.877928 5.240543 4.734447 6.867845 3.511298 2.200279 3.878689 1.102908 3.360563 4.430851 2.711638 2.772783 4.014889 5.078732 4.090620 5.015184 6.404657 6.833523 7.594552 6.157623 4.330708 2.590242 4.935899 0.000000 8.371798 9.214484 7.683410 2.135040 2.667215 2.614009 4.348153 3.444527 3.333112 2.596923 5.858892 7.974962 2.740813 3.303435 2.168491 2.737585 1.105467 2.129970 3.363946 3.875337 4.225644 5.674134 5.028244 5.299751 6.993988 7.609645 7.966368 7.165700 3.755598 4.042674 2.481373 3.731610 0.000000 7.982522 9.374866 7.734784 3.347787 2.014098 0.995137 3.916192 4.215849 5.386311 5.066319 6.721080 9.014850 2.022318 2.489403 2.965864 2.682799 3.011173 4.458743 3.199174 4.379308 3.617412 5.848976 5.557687 4.986163 7.278041 8.192799 7.995229 8.019124 2.839918 2.533298 3.336054 3.673656 2.469407 0.000000 10.582767 11.744789 10.668156 2.955778 4.139894 3.919400 1.007019 1.807361 3.993421 5.478844 7.540751 9.575665 2.485806 1.987352 2.573289 2.810243 3.315792 4.265307 5.306369 5.591981 6.514280 7.972039 6.982502 7.733650 9.343258 9.767933 10.505221 8.992343 2.607452 2.858427 3.534968 3.108343 4.162089 4.205762 0.000000 11.347243 12.148031 10.952973 3.043404 5.042854 4.457315 3.414682 0.997571 1.865810 3.850068 7.801180 9.669690 3.277699 3.686188 2.022879 3.903943 2.583707 2.655502 6.021274 6.105930 7.253045 8.468430 7.407083 8.366367 9.760245 10.064874 10.974601 9.198994 3.567319 4.763413 2.522842 4.472287 3.616988 4.887468 2.485404 0.000000 6.398211 7.048137 6.380048 2.477948 2.794301 5.311139 4.784007 5.396956 4.930473 4.445811 2.560467 4.724758 5.042872 4.195219 4.917906 2.651814 3.682170 4.168082 2.201995 1.091454 3.470635 3.460659 2.158843 3.937027 4.614573 4.818139 5.985133 4.015404 6.066462 4.658765 5.794452 2.356715 3.779491 4.640508 5.000332 5.399288 0.000000 4.886941 6.508608 4.888050 4.853709 2.572966 4.176525 6.079009 6.967680 7.459109 6.442665 5.295851 7.426880 5.051452 4.732355 5.803000 4.050538 5.126107 6.276528 2.174563 3.444361 1.093295 3.454832 3.899886 2.174001 4.729342 5.919598 5.102937 6.235722 5.915904 4.406323 6.277928 4.460905 4.366675 3.201645 6.620859 7.457249 4.365036 0.000000 2.536438 4.100891 2.532282 6.433408 4.542534 6.562505 8.132554 8.992284 8.942208 7.544202 4.647119 6.260425 7.360380 6.906455 7.874633 5.881076 6.871600 7.690264 3.427116 3.939507 2.153064 2.188428 3.440832 1.092710 2.828018 4.195195 2.713801 5.020912 8.303080 6.656683 8.360776 6.008176 6.108928 5.587068 8.656456 9.313269 5.029661 2.494860 0.000000 11.378147 11.676574 10.597866 3.837683 6.087641 6.087694 5.708654 3.613468 0.994993 2.427824 7.302300 8.763785 5.332719 5.703802 3.844984 5.227739 3.304141 1.992629 6.574008 6.251292 7.770450 8.358369 7.236192 8.568174 9.412542 9.468980 10.685554 8.498099 5.919587 6.792740 4.008636 5.704115 4.093563 6.289850 4.916503 2.707261 5.476797 8.213898 9.530912 0.000000 3.740827 2.353847 3.738947 8.222864 7.561981 10.162492 10.494175 11.173754 10.174358 8.754776 3.439829 2.688645 10.456501 9.710894 10.441274 8.238263 9.037092 9.183966 6.167524 5.320682 5.924401 3.473076 3.915283 4.718306 2.162718 1.091727 2.709262 2.172234 11.520873 9.807921 11.088183 7.904768 8.650191 9.251311 10.844052 11.105387 5.878909 6.874461 4.938826 10.395385 0.000000 0.3333356 0.0783158 0.0717430 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= 290 290 290 290 290 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 18915 NPrTT= 99417 LenC2= 14734 LenP2D= 45876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1591.67382953698 -1591.82327852038 -0.149448983407 -1591.91036965925 -0.087091138864 -1591.07644896788 0.833920691366 -1592.12114205114 -1.044693083253 -1592.15266565741 -0.031523606271 -1592.18803666956 -0.035371012149 -1592.19069575753 -0.002659087975 -1592.19097303842 -0.000277280888 -1592.19100314044 -0.000030102021 -1592.19100722929 -0.000004088848 -1592.19133176230 -0.000324533012 -1592.19133958504 -0.000007822746 -1592.19133678407 0.000002800979 -1592.19133984835 -0.000003064280 -1592.19133996694 -0.000000118590 -1592.19133996934 -0.000000002406 -1592.19133996973 -0.000000000388 -1592.19133996981 -0.000000000085 -1592.19133996983 -0.000000000016 -1592.19133997 20 1.587164348396e+03 -9.276147140857e+03 3.329854043377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68298458e+00 -9.55318407e-01 -2.09753484e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 9 9 9 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005481970 -0.058834097 0.043858016 -0.053199512 0.044978310 0.008966442 0.027455150 -0.010597847 -0.067529602 0.002377923 0.018456192 0.013459019 0.004839697 -0.015516407 -0.002711244 -0.008660338 -0.008751677 -0.023317021 0.022060721 0.006062153 0.030043896 0.006377781 0.017707379 0.027292602 0.012844200 0.016357152 0.026012695 -0.020841247 0.018053375 -0.064337366 0.002198912 0.001412250 0.000926247 -0.024805106 0.071809363 0.025457915 0.000338905 0.001092586 -0.007498810 -0.000938039 -0.000116511 0.007465685 0.007409402 -0.011546103 -0.010971134 -0.007169551 -0.013389928 -0.000661488 -0.005959198 -0.004208560 -0.018669418 0.012957249 -0.025354163 0.035021637 -0.005359388 -0.011416448 -0.006548275 -0.003308680 0.006281948 0.003302006 0.004665745 0.000625735 0.000580789 0.000622154 -0.003488976 -0.001514018 0.011772253 -0.010370997 -0.000972494 -0.013085263 -0.005051604 -0.004958681 -0.000437065 -0.019184818 -0.008402126 -0.013208855 0.026354748 0.008541046 0.022957082 0.025024744 0.015450525 0.013359552 -0.047069420 -0.017316078 -0.004355734 0.006533954 0.004471954 0.000281330 0.010361275 -0.005607797 -0.009142856 -0.005270080 0.000588474 0.004282970 -0.008411001 -0.002328639 0.011197922 0.007159069 0.002994397 -0.001349031 -0.005162731 -0.000126794 -0.002001057 -0.004754984 -0.003161819 0.002572970 0.000932915 -0.004054825 -0.001537973 0.000173506 -0.000354208 0.001207106 -0.001465511 -0.000152696 -0.001911890 0.000475296 -0.000025097 -0.000805093 -0.005607830 -0.001650499 0.000814883 -0.004282256 -0.001563212 0.071809363 0.018550560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1592.23980029284 -1592.23984709041 -0.000046797571 -1592.23984643810 0.000000652311 -1592.23984751240 -0.000001074299 -1592.23984762954 -0.000000117142 -1592.23984768452 -0.000000054978 -1592.23984768739 -0.000000002870 -1592.23984768772 -0.000000000332 -1592.23984768773 -0.000000000005 -1592.23984768773 -0.000000000003 -1592.23984769 10 1.585390372781e+03 -9.198308762526e+03 3.291648536738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.332481 -24.327360 -24.327352 -18.862584 -18.848022 -18.845023 -18.824977 -18.816520 -18.796805 -18.783651 -18.780537 -18.764038 -10.181875 -10.085909 -10.058906 -10.042737 -10.018793 -10.016188 -10.010419 -9.996231 -9.994515 -9.983347 -9.983176 -9.970770 -9.966056 -9.954579 -9.946497 -9.946437 -1.215556 -1.140613 -1.134473 -1.065563 -1.041053 -1.034167 -0.989037 -0.985063 -0.974118 -0.965261 -0.951711 -0.937283 -0.835944 -0.805343 -0.759661 -0.740684 -0.727788 -0.715541 -0.696441 -0.669103 -0.630708 -0.626593 -0.610505 -0.605769 -0.600250 -0.559246 -0.552061 -0.545175 -0.541332 -0.528112 -0.518927 -0.509558 -0.504778 -0.497557 -0.487028 -0.477732 -0.470325 -0.452710 -0.446674 -0.443253 -0.441322 -0.437098 -0.433078 -0.426829 -0.422565 -0.414957 -0.412755 -0.403565 -0.401655 -0.392483 -0.391664 -0.387746 -0.386351 -0.384619 -0.382258 -0.375931 -0.371470 -0.368794 -0.361122 -0.356884 -0.345342 -0.338629 -0.330124 -0.328090 -0.325788 -0.305227 -0.297623 -0.286723 -0.280826 -0.275734 -0.256593 -0.256198 -0.254575 -0.244429 -0.237736 -0.230523 -0.139809 -0.110316 -0.077510 -0.069340 -0.009928 -0.009271 -0.007853 0.003653 0.019107 0.026780 0.030987 0.039705 0.045833 0.068158 0.072109 0.078541 0.083326 0.095436 0.097896 0.100601 0.102398 0.105333 0.110022 0.118263 0.123444 0.128087 0.135036 0.137207 0.140062 0.143392 0.150448 0.162236 0.167088 0.171628 0.179676 0.187290 0.196337 0.201141 0.202494 0.214560 0.217796 0.220770 0.230831 0.232901 0.237189 0.246788 0.253857 0.260326 0.261538 0.264693 0.271703 0.281669 0.287258 0.301351 0.301680 0.307211 0.321564 0.323693 0.327079 0.332881 0.337946 0.341474 0.344610 0.350379 0.358346 0.364656 0.368231 0.372529 0.377179 0.385716 0.391219 0.398754 0.403576 0.409602 0.411334 0.426014 0.430594 0.436205 0.441365 0.449073 0.465396 0.470831 0.473913 0.484232 0.496010 0.505830 0.513122 0.530162 0.554562 0.556894 0.563729 0.568264 0.586161 0.590758 0.595774 0.602912 0.615457 0.629237 0.644441 0.672703 0.674614 0.694617 0.710265 0.713081 0.716879 0.725943 0.732204 0.743657 0.748470 0.753861 0.761443 0.775130 0.793382 0.800683 0.811458 0.826746 0.831117 0.841122 0.846921 0.850349 0.864857 0.872191 0.874787 0.893465 0.900033 0.912127 0.931937 0.939410 0.943729 0.951635 0.958975 0.962854 0.969114 0.983253 0.992851 1.004288 1.011365 1.016634 1.031540 1.049702 1.055710 1.066866 1.073599 1.082425 1.097105 1.101665 1.114098 1.118817 1.141325 1.155630 1.159460 1.186256 1.200665 1.207728 1.229332 1.262341 1.298849 1.326778 1.354808 1.361597 1.404456 1.461173 1.545731 1.629121 1.647298 1.671303 1.691822 1.716396 1.730206 1.753013 1.811687 1.869899 1.905971 2.172765 22.185788 22.327050 22.375813 22.422087 22.447377 22.475165 22.503587 22.533877 22.544773 22.549229 22.597800 22.615121 22.634512 22.687926 22.694119 22.749166 41.397495 41.474557 41.479777 41.483207 41.491661 41.517611 41.528981 41.543658 41.571322 52.874883 52.928504 53.039737 37.166278 37.166189 37.167392 29.116304 29.114660 29.115535 29.116440 29.116659 29.117993 29.116609 29.118065 29.117600 15.964446 15.956496 15.956760 15.959334 15.954155 15.956736 15.956707 15.952853 15.958636 15.958321 15.958168 15.952426 15.952823 15.954176 15.952076 15.953971 3.293274 3.866343 3.878835 2.503702 2.503418 2.389128 2.758836 2.597246 2.738167 2.592216 2.560311 2.559853 1.671290 1.683363 1.781225 1.893717 1.736231 1.825978 2.227574 1.794046 1.774952 1.826787 2.194291 1.900123 1.719186 1.856628 1.708051 2.300561 2.717024 1.651418 1.550197 1.680098 1.862801 1.854405 1.530410 1.658701 1.903051 1.626839 1.615302 1.423923 1.575831 1.768478 1.693353 1.726943 1.820733 3.084654 2.595338 2.358774 1.803797 2.079138 1.756929 2.548273 2.150898 2.312736 2.994920 2.543825 1.895388 3.501338 1.901481 1.854819 2.145639 1.785767 2.228411 2.259201 2.357742 2.290163 1.782337 2.265848 2.450790 2.351754 2.051133 2.464256 1.835233 2.253882 1.819521 2.328555 1.939053 2.415866 1.610194 1.803614 2.342340 2.279289 1.744231 3.133857 4.065975 2.321734 2.402944 2.719737 2.501658 1.779037 1.966482 2.079256 2.536213 1.954328 1.875261 2.333527 1.919926 1.964160 1.613553 1.717657 1.906189 2.237188 1.624124 1.717466 1.803324 1.984355 1.735508 1.899065 1.668332 1.979681 2.438028 1.666464 2.045108 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13104 0.86123 1.03106 0.91754 1.40977 1.14190 1.35359 0.49954 0.34394 0.46621 1.13103 0.86122 1.03216 0.90917 1.13825 1.36242 1.41047 0.33748 0.46695 0.49700 1.13104 0.86123 1.03106 0.91764 1.40320 1.39875 1.10330 0.49473 0.48987 0.32476 1.13243 0.85926 0.94865 0.92070 1.25847 1.08489 1.06072 0.41784 0.29704 0.25315 1.13231 0.85936 0.93620 0.92442 0.99488 1.22470 1.21449 0.21565 0.41591 0.41042 1.13233 0.85948 0.94281 0.91723 1.02722 1.26499 1.15096 0.23747 0.49113 0.43135 1.13233 0.85946 0.94348 0.91686 1.14221 1.19621 1.10512 0.35606 0.38440 0.39553 1.13228 0.85957 0.93360 0.92715 1.22558 1.06997 1.16254 0.46446 0.29461 0.42798 1.13233 0.85946 0.94717 0.88980 1.16021 1.05913 1.23583 0.40828 0.29895 0.47465 1.13257 0.85909 0.98385 0.85149 1.09982 1.23630 1.02918 0.33609 0.36478 0.28445 1.13240 0.85924 0.95425 0.90170 1.11722 1.09480 1.20772 0.28612 0.26684 0.42159 1.13256 0.85909 0.98265 0.85647 1.27920 1.04749 1.03881 0.41265 0.23236 0.33394 1.17443 0.81402 0.74083 0.58278 0.90397 0.85154 0.79487 0.19414 0.08132 0.04418 1.17439 0.81402 0.73620 0.59752 0.83028 0.92647 0.80740 0.03937 0.19413 0.06807 1.17445 0.81403 0.74297 0.56999 0.81375 0.86932 0.86185 0.07475 0.04279 0.14333 1.17464 0.81379 0.76720 0.57926 0.83513 0.75361 0.87201 0.09494 0.07980 0.17803 1.17438 0.81396 0.74334 0.60101 0.89688 0.89128 0.78687 0.09619 0.08432 0.03067 1.17468 0.81383 0.81111 0.24206 0.75406 0.88979 0.77664 0.09851 0.12389 0.12616 1.17448 0.81396 0.77837 0.31043 0.76577 0.91651 0.84027 -0.08392 -0.05950 0.10720 1.17424 0.81403 0.74303 0.57774 0.91852 0.90282 0.84381 0.08660 0.16277 0.23875 1.17432 0.81407 0.74668 0.57575 0.90923 0.90676 0.82029 0.09012 0.18362 0.21598 1.17422 0.81385 0.74511 0.46248 0.88806 0.90430 0.85439 -0.13585 -0.09234 0.12526 1.17442 0.81370 0.77004 0.37526 0.95096 0.77288 0.81096 -0.05073 0.03073 0.14085 1.17437 0.81399 0.75322 0.57364 0.93652 0.88419 0.79446 0.09141 0.09459 0.19473 1.17434 0.81388 0.76111 0.38065 0.89603 0.89868 0.81464 -0.12922 -0.03643 0.14958 1.17432 0.81402 0.75022 0.60148 0.95193 0.88098 0.79897 0.21399 0.06476 0.18077 1.17487 0.81366 0.80930 0.39250 0.79572 0.75817 0.73246 0.09703 0.09581 0.08190 1.17459 0.81393 0.80053 0.23872 0.78799 0.86450 0.80390 0.16174 0.07143 0.14757 0.51409 0.18756 0.51279 0.22075 0.51223 0.23844 0.51168 0.19249 0.50603 0.21800 0.47352 0.15542 0.45845 0.15969 0.46223 0.13790 0.50473 0.16968 0.51004 0.22866 0.51234 0.21895 0.46360 0.12605 0.50376 0.20838 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 F F F O O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.155815 -0.146144 -0.155584 -0.233145 -0.328357 -0.454966 -0.431651 -0.497737 -0.465811 -0.177636 -0.241883 -0.175221 -0.182089 -0.187839 -0.107226 -0.148419 -0.118906 0.189272 0.436427 -0.462306 -0.436811 0.260512 0.210918 -0.311113 0.276731 -0.431428 0.248584 0.135094 0.298344 0.266468 0.249337 0.295837 0.275971 0.371064 0.381857 0.399869 0.325592 0.261299 0.268709 0.410352 0.287852 0.00000 1.27915058e+00 -1.01187733e-01 -7.42127313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2513 -0.2572 -1.8863 3.7676 -163.9658 -165.4439 -174.1224 25.9177 -6.6109 -5.2472 3.8782 2.4001 -6.2783 25.9177 -6.6109 -5.2472 43.4993 15.1611 7.2342 64.5115 130.7661 -46.1413 -35.1207 -0.0578 -22.2477 17.7559 -13698.5977 -2512.4513 -1287.5875 647.0949 -370.9090 648.5797 -202.0048 -47.2767 -48.6194 -2590.4063 -2645.8226 -728.1426 -153.0777 122.3001 168.1340 0 -1592.2398477 2.768E-9 3.834E-5 2.8833727,1.7844111,-4.6677838,19.2691868,-4.9150262,-3.9011936 C01 [X(C16H13F3O9)] 1.2791506 -0.1011877 -0.7421273 @ -0.000011112 -0.000029026 0.000006549 -0.000034725 -0.000005131 0.000001589 -0.000001696 -0.000009996 -0.000012588 -0.000040373 -0.000009756 0.000062293 0.000015351 0.000053834 0.000018237 0.000055033 -0.000115959 -0.000174604 -0.000043963 -0.000088260 -0.000054461 -0.000009295 -0.000029890 -0.000030256 0.000047195 0.000025030 0.000023922 -0.000008288 0.000039192 -0.000018460 0.000002939 -0.000000576 0.000010619 -0.000001081 -0.000012309 0.000009288 0.000015783 0.000079432 0.000135253 0.000033389 0.000003879 0.000108398 0.000052706 0.000032098 0.000025849 0.000006612 0.000010142 -0.000077327 0.000001200 0.000054490 -0.000073624 -0.000048988 -0.000088537 0.000008231 -0.000062098 -0.000048541 -0.000002929 0.000006114 0.000028367 -0.000003468 0.000053774 -0.000011792 0.000012116 0.000017853 -0.000015257 0.000004021 0.000000812 -0.000012205 -0.000004234 -0.000024277 0.000014033 -0.000004275 -0.000020550 -0.000008438 -0.000001830 0.000005624 0.000000383 0.000010957 0.000050646 0.000013725 0.000015758 -0.000012173 -0.000000976 -0.000019032 -0.000012445 -0.000004883 -0.000026852 -0.000012907 0.000012354 0.000005673 -0.000011661 0.000002517 -0.000002180 -0.000008925 0.000023035 -0.000009257 0.000008617 -0.000016196 0.000018955 -0.000036299 0.000054857 0.000047504 0.000050343 0.000049914 -0.000024516 -0.000020097 0.000049269 -0.000003430 0.000016342 -0.000016479 0.000004026 -0.000009684 -0.000000422 0.000001127 0.000004468 -0.000006138 0.000002886 -0.000012804 -0.000003473 0.000005106 -0.000001358 -0.000012312 0.000004966 393.1610095999998 AuxInfo=1/0/N:21,24,20,26,19,22,25,23,28,13,15,14,17,18,16,27,1,2,3,12,6,8,7,9,10,5,11,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,20.1,25.1/rA:41FFFOOOOOOO1OO1CCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s8s13;s4s5s14;s4s15;s9s10s17;s5;s19;s19;;s11s20s22;s21s22;s22;s25;s1s2s3s25;s11s12s26;s13;s14;s15;s16;s17;s6;s7;s8;s20;s21;s24;s9;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000195556 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H13F3O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.1610095999998 0 1 AuxInfo=1/0/N:21,24,20,26,19,22,25,23,28,13,15,14,17,18,16,27,1,2,3,12,6,8,7,9,10,5,11,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,20.1,25.1/rA:41FFFOOOOOOO1OO1CCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s8s13;s4s5s14;s4s15;s9s10s17;s5;s19;s19;;s11s20s22;s21s22;s22;s25;s1s2s3s25;s11s12s26;s13;s14;s15;s16;s17;s6;s7;s8;s20;s21;s24;s9;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3211.inp" -scrdir="/scratch/" chk=000195556-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 000195556 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 19 19 19 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000094 0.079012 0.026979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.286974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2729.0299988547 306 724 306 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.1610095999998 AuxInfo=1/0/N:21,24,20,26,19,22,25,23,28,13,15,14,17,18,16,27,1,2,3,12,6,8,7,9,10,5,11,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,20.1,25.1/rA:41FFFOOOOOOO1OO1CCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s8s13;s4s5s14;s4s15;s9s10s17;s5;s19;s19;;s11s20s22;s21s22;s22;s25;s1s2s3s25;s11s12s26;s13;s14;s15;s16;s17;s6;s7;s8;s20;s21;s24;s9;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264474 0.000000 2.268999 2.264077 0.000000 8.336804 9.182299 8.091984 0.000000 6.656558 7.958502 6.658163 2.424069 0.000000 8.973546 10.335969 8.665951 3.604847 2.847853 0.000000 9.999716 11.295949 10.259548 3.077178 3.694791 3.781868 0.000000 11.094856 12.069935 10.806898 2.955433 4.571545 3.710678 2.691009 0.000000 10.872992 11.349323 10.207178 3.004867 5.242163 5.166714 4.766743 2.693705 0.000000 9.484016 9.743902 8.449942 3.267653 4.843663 5.112253 5.978058 4.330858 2.323962 0.000000 5.050293 5.050611 5.052425 4.972930 4.857007 7.523911 7.280162 7.900956 6.994102 6.002485 0.000000 5.820966 4.982232 5.820028 7.061898 7.164815 9.804162 9.368354 9.902492 8.656810 7.623535 2.308696 0.000000 9.627400 10.920853 9.454068 2.945203 3.030028 1.464372 2.493434 2.417219 4.351925 4.923512 7.494215 9.733872 0.000000 8.942501 10.297720 9.081987 2.519942 2.426946 2.514076 1.453198 2.913825 4.722755 5.382955 6.666078 8.889090 1.552851 0.000000 10.114384 11.124766 9.687600 2.499405 3.631403 2.466762 3.078245 1.470634 2.888317 3.678213 7.357446 9.470944 1.555333 2.544319 0.000000 7.802251 8.970711 7.872993 1.451440 1.490862 3.117974 2.447321 3.462855 4.334959 4.573164 5.133071 7.356804 2.555399 1.550588 2.933317 0.000000 9.013420 9.823866 8.463018 1.490449 2.984731 2.984942 3.673091 2.513278 2.429402 2.471534 5.982452 8.046507 2.522447 2.943906 1.547583 2.455077 0.000000 9.697239 10.186337 8.917169 2.398555 4.297068 4.395651 4.824740 3.109862 1.410965 1.240915 6.158420 7.951374 3.929668 4.362017 2.599673 3.734184 1.526718 0.000000 5.389759 6.576729 5.390046 3.078850 1.407931 4.110180 4.871014 5.708673 5.860646 5.058532 3.664054 5.958071 4.400226 3.748102 4.787842 2.499424 3.794450 4.798020 0.000000 5.402243 6.202524 5.401421 3.072822 2.482046 5.192251 5.258346 5.992886 5.673425 4.874762 2.375539 4.682806 5.211507 4.423541 5.291698 2.924294 4.070577 4.718464 1.408373 0.000000 4.396469 5.823479 4.394520 4.416924 2.389942 4.605950 6.011778 6.878848 7.076572 6.002402 4.203440 6.340851 5.255887 4.766445 5.805171 3.762038 4.894296 5.900418 1.422315 2.465861 0.000000 3.048388 3.779427 3.051042 5.460008 4.243117 6.795245 7.545908 8.330910 7.879059 6.574423 2.470244 4.161603 7.215053 6.548751 7.433066 5.193697 6.189540 6.750616 2.838492 2.487614 2.457773 0.000000 4.375591 4.890888 4.379182 4.412175 3.735633 6.427150 6.634877 7.357459 6.780487 5.702159 1.397705 3.591934 6.575818 5.808393 6.630053 4.326873 5.326204 5.782909 2.414838 1.408188 2.806929 1.429231 0.000000 3.096282 4.429724 3.093328 5.428070 3.683094 5.966701 7.242088 8.086061 7.978419 6.681370 3.742649 5.584727 6.609277 6.072719 7.040193 4.930875 5.972600 6.771218 2.440114 2.846876 1.397445 1.427792 2.442939 0.000000 2.433571 2.436287 2.434372 6.775366 5.694531 8.223395 8.927998 9.687351 9.030189 7.602778 2.825335 3.652900 8.657011 7.979999 8.813579 6.595612 7.507044 7.915410 4.288213 3.775158 3.822845 1.453162 2.456285 2.562062 0.000000 3.484868 2.727356 3.484180 7.153880 6.479510 9.099007 9.416718 10.106842 9.195684 7.832611 2.464444 2.424411 9.369300 8.621064 9.371121 7.148336 7.985092 8.195661 5.090478 4.230522 4.927895 2.471948 2.824171 3.806342 1.377866 0.000000 1.420469 1.405700 1.420304 7.996696 6.624082 8.962463 10.038696 10.837241 10.282457 8.726378 4.338195 4.911587 9.581024 8.986086 9.852175 7.707511 8.608151 9.088661 5.265542 5.049814 4.434078 2.564936 3.849674 3.037099 1.512915 2.487495 0.000000 4.747098 4.184926 4.746977 6.409253 6.192644 8.856038 8.720549 9.333404 8.280769 7.129662 1.455274 1.242434 8.909485 8.095980 8.766176 6.570286 7.355576 7.432047 4.907762 3.740404 5.159004 2.922367 2.495486 4.347924 2.488266 1.461868 3.859379 0.000000 10.574908 11.950210 10.465028 3.924924 4.029182 2.076697 2.662644 2.596418 4.953993 5.794940 8.545065 10.779749 1.102245 2.175568 2.172232 3.497563 3.474033 4.751429 5.425814 6.260658 6.220378 8.255173 7.632121 7.596994 9.703391 10.432172 10.597243 9.968172 0.000000 8.653435 10.206171 8.989806 3.432647 2.539728 2.700776 2.064468 3.940005 5.813295 6.315544 6.962914 9.210858 2.187624 1.103917 3.500297 2.165162 3.895532 5.367789 3.818029 4.687444 4.600381 6.553882 5.989291 5.924889 7.982188 8.731244 8.868356 8.342096 2.570930 0.000000 10.698983 11.669961 10.090869 3.449966 4.396760 2.651197 4.077743 2.134037 3.182994 3.752289 8.128897 10.218085 2.184415 3.501626 1.107664 3.938182 2.179514 2.868746 5.512311 6.091687 6.381212 8.074335 7.368401 7.603075 9.433307 10.035837 10.394842 9.495691 2.524211 4.337645 0.000000 7.639752 8.792951 7.957741 2.033548 2.141461 4.156524 2.603366 4.115700 4.877929 5.240544 4.734447 6.867846 3.511298 2.200279 3.878689 1.102908 3.360563 4.430851 2.711639 2.772783 4.014889 5.078732 4.090621 5.015184 6.404657 6.833524 7.594552 6.157624 4.330708 2.590242 4.935899 0.000000 8.371799 9.214484 7.683409 2.135039 2.667216 2.614009 4.348153 3.444527 3.333112 2.596923 5.858892 7.974962 2.740813 3.303435 2.168490 2.737585 1.105467 2.129970 3.363947 3.875337 4.225645 5.674134 5.028245 5.299752 6.993988 7.609646 7.966368 7.165701 3.755599 4.042674 2.481372 3.731610 0.000000 7.982522 9.374866 7.734783 3.347787 2.014098 0.995137 3.916191 4.215849 5.386311 5.066320 6.721080 9.014850 2.022318 2.489403 2.965864 2.682798 3.011173 4.458743 3.199174 4.379307 3.617412 5.848976 5.557687 4.986163 7.278040 8.192799 7.995229 8.019124 2.839918 2.533298 3.336054 3.673656 2.469408 0.000000 10.582767 11.744790 10.668156 2.955778 4.139895 3.919401 1.007019 1.807361 3.993421 5.478845 7.540751 9.575665 2.485807 1.987353 2.573289 2.810243 3.315792 4.265308 5.306370 5.591981 6.514280 7.972040 6.982502 7.733650 9.343258 9.767933 10.505222 8.992343 2.607453 2.858428 3.534969 3.108343 4.162089 4.205762 0.000000 11.347243 12.148031 10.952972 3.043403 5.042854 4.457315 3.414681 0.997571 1.865810 3.850068 7.801180 9.669690 3.277698 3.686188 2.022878 3.903943 2.583707 2.655502 6.021274 6.105929 7.253045 8.468430 7.407083 8.366367 9.760244 10.064874 10.974601 9.198994 3.567319 4.763412 2.522842 4.472286 3.616988 4.887467 2.485404 0.000000 6.398211 7.048138 6.380048 2.477947 2.794301 5.311139 4.784006 5.396955 4.930473 4.445811 2.560467 4.724758 5.042871 4.195219 4.917906 2.651814 3.682169 4.168082 2.201996 1.091454 3.470635 3.460660 2.158843 3.937027 4.614573 4.818140 5.985134 4.015405 6.066462 4.658764 5.794451 2.356715 3.779491 4.640508 5.000332 5.399287 0.000000 4.886940 6.508609 4.888050 4.853709 2.572966 4.176525 6.079009 6.967680 7.459109 6.442666 5.295852 7.426880 5.051452 4.732355 5.803000 4.050538 5.126107 6.276528 2.174563 3.444361 1.093295 3.454833 3.899886 2.174002 4.729342 5.919598 5.102937 6.235722 5.915904 4.406323 6.277928 4.460905 4.366676 3.201646 6.620860 7.457249 4.365036 0.000000 2.536438 4.100892 2.532282 6.433408 4.542533 6.562504 8.132553 8.992283 8.942208 7.544202 4.647119 6.260425 7.360380 6.906455 7.874632 5.881076 6.871600 7.690264 3.427115 3.939507 2.153063 2.188428 3.440832 1.092710 2.828019 4.195196 2.713801 5.020913 8.303080 6.656682 8.360775 6.008176 6.108928 5.587067 8.656456 9.313268 5.029662 2.494859 0.000000 11.378146 11.676574 10.597865 3.837683 6.087642 6.087694 5.708653 3.613468 0.994993 2.427823 7.302300 8.763784 5.332719 5.703803 3.844984 5.227739 3.304142 1.992629 6.574008 6.251291 7.770449 8.358369 7.236193 8.568173 9.412541 9.468980 10.685554 8.498099 5.919587 6.792740 4.008636 5.704115 4.093563 6.289850 4.916503 2.707261 5.476796 8.213899 9.530912 0.000000 3.740827 2.353848 3.738947 8.222863 7.561980 10.162491 10.494174 11.173754 10.174358 8.754776 3.439829 2.688644 10.456501 9.710894 10.441273 8.238263 9.037092 9.183966 6.167523 5.320682 5.924401 3.473075 3.915283 4.718306 2.162718 1.091726 2.709262 2.172234 11.520873 9.807920 11.088182 7.904768 8.650191 9.251311 10.844052 11.105387 5.878909 6.874461 4.938826 10.395385 0.000000 C16H13F3O9 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 0 393.1610095999998 AuxInfo=1/0/N:21,24,20,26,19,22,25,23,28,13,15,14,17,18,16,27,1,2,3,12,6,8,7,9,10,5,11,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,20.1,25.1/rA:41FFFOOOOOOO1OO1CCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s8s13;s4s5s14;s4s15;s9s10s17;s5;s19;s19;;s11s20s22;s21s22;s22;s25;s1s2s3s25;s11s12s26;s13;s14;s15;s16;s17;s6;s7;s8;s20;s21;s24;s9;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3333356 0.0783158 0.0717430 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= 18915 NPrTT= 99417 LenC2= 14734 LenP2D= 45876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1591.72007755532 -1591.84507286999 -0.124995314669 -1591.90113924590 -0.056066375914 -1590.99588878343 0.905250462467 -1592.17471802768 -1.178829244250 -1592.21763395895 -0.042915931265 -1592.23171971590 -0.014085756948 -1592.23915966719 -0.007439951293 -1592.23985565471 -0.000695987524 -1592.23990760696 -0.000051952251 -1592.23971451416 0.000193092802 -1592.23971991476 -0.000005400593 -1592.23971567534 0.000004239417 -1592.23972127534 -0.000005600001 -1592.23972148794 -0.000000212603 -1592.23972149496 -0.000000007013 -1592.23972149575 -0.000000000795 -1592.23972149575 -0.000000000003 -1592.23972149580 -0.000000000043 -1592.23972149591 -0.000000000109 -1592.23972150 20 1.585390840422e+03 -9.198308727269e+03 3.291648166496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 939524096 MDV= 939330967 LenX= 939330967 LenY= 939236890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.48D+02 1.69D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.08D+02 1.96D+00. 123 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.51D+00 9.17D-02. 123 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.67D-03 2.69D-03. 111 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 5.68D-07 5.29D-05. 24 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 8.13D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.97D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 630 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.145 33.626 220.128 7.737 -17.871 139.835 499.926 112.856 495.131 24.699 -79.541 259.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6378.600S Wed Nov 1 15:55:07 2017 -24.33248 -24.32736 -24.32735 -18.86259 -18.84802 -18.84502 -18.82495 -18.81652 -18.79681 -18.78365 -18.78054 -18.76405 -10.18188 -10.08591 -10.05891 -10.04272 -10.01880 -10.01619 -10.01040 -9.99624 -9.99450 -9.98334 -9.98316 -9.97078 -9.96607 -9.95459 -9.94650 -9.94644 -1.21555 -1.14061 -1.13447 -1.06556 -1.04105 -1.03416 -0.98904 -0.98506 -0.97412 -0.96527 -0.95172 -0.93730 -0.83595 -0.80535 -0.75967 -0.74068 -0.72779 -0.71554 -0.69644 -0.66911 -0.63071 -0.62660 -0.61051 -0.60577 -0.60025 -0.55925 -0.55206 -0.54517 -0.54133 -0.52812 -0.51889 -0.50956 -0.50478 -0.49756 -0.48702 -0.47774 -0.47033 -0.45272 -0.44668 -0.44326 -0.44133 -0.43710 -0.43308 -0.42683 -0.42257 -0.41496 -0.41276 -0.40357 -0.40166 -0.39249 -0.39167 -0.38775 -0.38635 -0.38462 -0.38226 -0.37593 -0.37147 -0.36879 -0.36113 -0.35689 -0.34534 -0.33863 -0.33013 -0.32809 -0.32579 -0.30523 -0.29763 -0.28673 -0.28082 -0.27574 -0.25660 -0.25620 -0.25458 -0.24443 -0.23774 -0.23053 -0.13981 -0.11031 -0.07752 -0.06935 -0.00993 -0.00927 -0.00785 0.00365 0.01910 0.02678 0.03101 0.03969 0.04584 0.06816 0.07212 0.07856 0.08333 0.09542 0.09790 0.10059 0.10239 0.10532 0.11001 0.11826 0.12345 0.12809 0.13503 0.13720 0.14006 0.14338 0.15044 0.16222 0.16708 0.17161 0.17967 0.18729 0.19633 0.20114 0.20246 0.21453 0.21770 0.22077 0.23082 0.23290 0.23717 0.24674 0.25381 0.26029 0.26151 0.26468 0.27168 0.28167 0.28725 0.30133 0.30167 0.30721 0.32154 0.32370 0.32707 0.33288 0.33793 0.34148 0.34460 0.35036 0.35834 0.36469 0.36823 0.37250 0.37721 0.38572 0.39129 0.39881 0.40360 0.40970 0.41134 0.42602 0.43059 0.43618 0.44135 0.44907 0.46539 0.47083 0.47390 0.48421 0.49598 0.50583 0.51310 0.53017 0.55459 0.55691 0.56376 0.56828 0.58616 0.59077 0.59579 0.60291 0.61549 0.62928 0.64447 0.67277 0.67465 0.69462 0.71030 0.71308 0.71689 0.72594 0.73220 0.74364 0.74845 0.75386 0.76144 0.77512 0.79337 0.80068 0.81145 0.82675 0.83113 0.84111 0.84692 0.85035 0.86486 0.87220 0.87479 0.89349 0.90002 0.91214 0.93194 0.93943 0.94372 0.95159 0.95896 0.96284 0.96913 0.98323 0.99285 1.00427 1.01137 1.01662 1.03154 1.04970 1.05572 1.06685 1.07355 1.08244 1.09710 1.10165 1.11407 1.11881 1.14134 1.15564 1.15949 1.18625 1.20067 1.20774 1.22938 1.26235 1.29886 1.32677 1.35480 1.36160 1.40444 1.46116 1.54573 1.62914 1.64731 1.67131 1.69183 1.71641 1.73019 1.75299 1.81170 1.86987 1.90597 2.17273 22.18578 22.32706 22.37581 22.42208 22.44738 22.47516 22.50359 22.53387 22.54477 22.54923 22.59781 22.61513 22.63451 22.68792 22.69411 22.74916 41.39749 41.47456 41.47978 41.48321 41.49166 41.51761 41.52898 41.54365 41.57133 52.87489 52.92850 53.03974 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 F F F O O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.155816 -0.146130 -0.155580 -0.233393 -0.328579 -0.455027 -0.431665 -0.497770 -0.465831 -0.177617 -0.241833 -0.175214 -0.182141 -0.188145 -0.107313 -0.147699 -0.118393 0.189208 0.436529 -0.462576 -0.436883 0.260664 0.210876 -0.311280 0.276659 -0.431300 0.248571 0.135097 0.298359 0.266479 0.249354 0.295788 0.275808 0.371066 0.381867 0.399870 0.325689 0.261351 0.268759 0.410362 0.287830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F O O O O O O O O O C C C C C C C C C C C C C C C C -0.155816 -0.146130 -0.155580 -0.233393 -0.328579 -0.083961 -0.049798 -0.097900 -0.055468 -0.177617 -0.241833 -0.175214 0.116218 0.078334 0.142041 0.148089 0.157416 0.189208 0.436529 -0.136888 -0.175532 0.260664 0.210876 -0.042521 0.276659 -0.143470 0.248571 0.135097 0.00000 -1.27255681e+00 -1.76191748e-01 7.39608374e-01 2.91145427e+02 3.36256214e+01 2.20128002e+02 7.73706489e+00 -1.78705854e+01 1.39834897e+02 -16.7630 -3.7960 0.0007 0.0009 0.0011 4.8160 14.4153 17.6204 32.0757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6901 15.9608 32.0042 46.4088 51.8924 68.8978 90.8045 93.2815 117.5428 122.6373 131.6429 154.4678 170.6469 178.6243 219.4846 236.7520 247.0491 257.3696 265.4408 282.5430 287.3959 306.8298 321.6637 334.4795 348.8074 365.3855 391.5494 400.3897 427.3872 441.7833 445.3247 461.9425 466.0820 480.5846 507.3307 538.5768 554.4175 572.8723 579.6002 595.5003 600.7451 606.0242 613.4282 649.8160 662.2176 663.5003 672.9334 689.2050 717.9210 720.2047 742.0681 747.5923 789.0347 790.9949 805.5120 821.5559 849.9532 863.5195 874.6637 886.8964 895.8080 903.1356 937.1551 953.8417 962.0150 971.1657 991.3250 1007.6907 1025.6486 1028.0019 1031.3247 1067.0814 1089.3089 1108.5285 1111.3472 1128.3352 1170.5294 1174.8134 1190.7969 1231.0996 1240.4944 1249.3908 1253.3835 1257.1329 1265.0625 1283.5369 1288.7611 1295.8104 1311.7902 1330.9310 1345.4667 1349.7143 1384.8494 1388.0786 1393.8972 1401.1255 1434.5372 1443.5856 1502.4541 1549.2999 1607.9549 1619.0199 1690.5025 1691.7831 3006.0175 3040.8208 3054.1225 3067.7311 3075.3460 3167.3906 3187.3142 3195.9610 3198.9014 3279.4552 3440.5801 3481.8011 3521.4525 9.4223 10.5621 10.4741 11.1731 10.7953 7.7059 8.1564 7.4143 10.7703 10.4923 8.0012 6.8815 7.5098 6.7042 7.4279 9.2286 6.4557 7.1754 7.5456 9.7567 6.7622 8.7392 9.5680 8.1905 6.4060 5.9658 6.4813 7.6150 1.2223 4.6978 6.8051 5.7272 11.2810 7.5096 5.6178 1.4434 2.4404 1.8896 7.0640 2.7749 5.4952 6.1868 6.6374 5.1000 5.2773 3.9292 3.8572 3.4576 2.4646 2.4796 4.2446 7.7751 6.7056 6.3843 5.1468 1.5459 3.3330 5.8406 1.6000 4.2664 1.4710 7.3300 3.6538 1.4174 4.9880 4.3591 6.7759 5.0004 3.7377 4.1670 11.0731 3.2106 3.4358 3.5737 2.2400 2.2762 2.4249 1.7480 1.2424 3.5266 1.1988 1.5982 1.3374 1.5978 1.5163 1.3327 1.4117 1.3752 1.3288 1.3876 1.2754 1.2957 5.2187 1.3787 2.8815 1.5474 5.2022 1.1802 3.4152 8.1726 9.6000 6.9820 10.4808 9.3793 1.0856 1.0845 1.0860 1.0870 1.0892 1.0886 1.0973 1.0930 1.0925 1.0667 1.0655 1.0668 1.0645 0.0008 0.0016 0.0063 0.0142 0.0171 0.0216 0.0396 0.0380 0.0877 0.0930 0.0817 0.0967 0.1288 0.1260 0.2108 0.3048 0.2321 0.2800 0.3132 0.4589 0.3291 0.4847 0.5833 0.5399 0.4592 0.4693 0.5854 0.7193 0.1315 0.5402 0.7951 0.7201 1.4439 1.0219 0.8519 0.2467 0.4420 0.3654 1.3982 0.5798 1.1685 1.3387 1.4716 1.2688 1.3635 1.0191 1.0291 0.9676 0.7484 0.7578 1.3771 2.5603 2.4597 2.3535 1.9676 0.6148 1.4186 2.5660 0.7212 1.9772 0.6955 3.5226 1.8907 0.7598 2.7198 2.4223 3.9233 2.9916 2.3166 2.5945 6.9392 2.1539 2.4021 2.5874 1.6300 1.7074 1.9575 1.4214 1.0379 3.1492 1.0869 1.4699 1.2379 1.4878 1.4298 1.2936 1.3814 1.3605 1.3472 1.4482 1.3603 1.3907 5.8969 1.5651 3.2986 1.7898 6.3076 1.4491 4.5422 11.5579 14.6241 10.7829 17.6472 15.8165 5.7799 5.9084 5.9682 6.0271 6.0694 6.4349 6.5678 6.5775 6.5869 6.7592 7.4316 7.6201 7.7772 0.1801 0.5076 3.2690 0.1797 1.5840 1.6397 0.9054 0.4961 3.8702 0.7196 2.6181 7.8108 2.5611 2.9112 2.4977 9.3212 1.3348 2.5320 4.2290 4.0598 11.5492 1.3484 12.7122 5.9803 12.7207 10.6259 30.3812 11.2712 85.7766 0.6910 4.1087 4.7476 0.9595 22.5547 25.2788 5.9296 6.9991 60.9671 4.2045 86.9931 29.4370 4.7518 27.9467 1.6753 15.1457 2.5409 20.6400 29.9268 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