Gaussian 09 GINC-KIMIK2034 CBGUSER 000274490 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3,4,5)(10,11)/CRV:7.3,8.3,12.1,13.1/rA:32OO1O1CCCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4s5;s4;s4;s5;s5;s1s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9369.inp" -scrdir="/scratch/" chk=000274490.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 000274490 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 6 12 7 12 6 7 8 9 6 7 10 11 15 16 17 18 19 20 21 22 23 24 25 26 27 13 14 28 29 30 31 32 1.444 1.3843 1.1912 1.2059 1.5683 1.5567 1.5177 1.5158 1.5707 1.5545 1.5173 1.5156 1.1004 1.0991 1.0963 1.0974 1.0971 1.099 1.0971 1.0961 1.0988 1.0985 1.0985 1.097 1.0979 1.505 1.5224 1.1126 1.1124 1.1004 1.0967 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 7 7 8 6 6 6 7 7 10 1 1 1 4 4 5 2 2 4 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 3 12 12 12 14 14 28 13 13 13 30 30 31 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 7 8 9 8 9 9 7 10 11 10 11 11 4 5 15 5 15 15 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 13 13 14 28 29 28 29 29 30 31 32 31 32 32 117.9498 87.9839 113.2212 115.3176 112.5798 112.6783 112.7987 87.9731 113.1896 115.2646 112.6767 112.704 112.7816 109.0971 112.4309 109.7662 91.4938 116.9031 116.0352 133.5698 133.8806 92.5492 110.8781 112.617 111.2349 107.107 107.2843 107.4601 111.2736 111.5692 111.1706 107.9521 108.018 106.6522 112.6381 111.0011 111.0836 107.2838 107.1845 107.3942 111.5854 111.2316 111.1306 107.2676 107.7956 107.6324 121.9074 107.8328 130.2577 110.661 108.3323 110.4444 110.6621 110.8683 105.7346 111.436 111.1233 111.8082 107.5947 107.1175 107.5359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 1 1 1 3 3 3 12 12 12 28 28 28 29 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 5 15 3 13 1 5 15 1 5 15 1 5 15 2 5 2 5 2 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 4 15 1 4 15 1 4 15 2 4 2 4 2 4 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 -158.4986 101.5527 -29.2096 1.4317 -178.0812 -114.3466 0.0442 120.4147 131.8893 -113.7199 6.6506 -0.1333 114.2575 -125.372 179.7331 -0.0447 -65.8961 114.3261 63.0506 -116.7273 168.1494 48.152 -72.5516 70.2777 -49.7197 -170.4233 -58.6064 -178.6038 60.6926 -163.3862 -42.7503 76.1664 -64.4403 56.1956 175.1122 64.3928 -174.9713 -56.0546 111.3531 -0.0443 -121.1416 -134.7859 113.8167 -7.2807 -2.8743 -114.2717 124.631 -179.7321 0.0446 65.9219 -114.3014 -63.1082 116.6685 -50.223 70.1021 -170.479 47.6682 167.9932 -72.5879 176.6581 -63.0168 56.4021 40.7654 -78.9817 161.1147 -58.1549 -177.902 62.1943 172.8693 53.1221 -66.7815 -137.2873 101.2315 -14.1347 43.2546 -78.2266 166.4071 -53.6013 -173.5894 66.2455 66.4954 -53.4927 -173.6578 -176.508 63.5038 -56.6613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6849 LenP2D= 23001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.30D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00192 0.00273 0.00361 0.00522 0.00538 0.00547 0.00919 0.01202 0.02477 0.03084 0.03247 0.03317 0.03996 0.04591 0.04966 0.05187 0.05489 0.05570 0.05600 0.05613 0.05633 0.05649 0.05667 0.05761 0.05798 0.05834 0.05873 0.06051 0.07094 0.07256 0.08592 0.09069 0.09118 0.11010 0.11680 0.13213 0.14710 0.15908 0.15939 0.15967 0.15973 0.15988 0.16001 0.16005 0.16006 0.16022 0.16062 0.16094 0.16139 0.16243 0.16470 0.19044 0.21427 0.22082 0.23410 0.24325 0.24956 0.25310 0.26318 0.27105 0.28913 0.29772 0.30046 0.30563 0.30765 0.31322 0.32070 0.32319 0.32886 0.33620 0.33681 0.33793 0.33830 0.33845 0.33872 0.33901 0.33954 0.33985 0.34018 0.34027 0.34037 0.34100 0.34121 0.34250 0.35456 0.37818 0.49070 0.82416 1.03045 RFO step: Lambda=-4.70318127D-09. 1 2 3 0.00524949 0.00002987 0.00000000 0.00002309 0.00000025 0.00000025 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 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 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 2.78964 2.65162 2.35373 2.36549 2.97845 2.94392 2.91623 2.92301 2.99444 2.94162 2.91513 2.92028 2.08637 2.08740 2.08887 2.08965 2.08726 2.08428 2.08705 2.08942 2.08707 2.08731 2.08572 2.08830 2.08690 2.87235 2.90769 2.09311 2.09112 2.08489 2.08649 2.08511 2.02984 1.51519 2.00676 2.01437 1.99312 1.96230 1.93878 1.51079 1.99643 2.01483 1.99692 1.96830 1.94216 1.96482 2.04099 1.89296 1.60855 1.99243 1.95495 2.31868 2.32428 1.63963 1.92297 1.95356 1.92334 1.88110 1.89290 1.88832 1.90895 1.95943 1.92069 1.89437 1.90051 1.87877 1.95174 1.91031 1.92788 1.88630 1.88032 1.90624 1.95904 1.91773 1.91062 1.89182 1.89093 1.89236 2.14545 1.92392 2.21381 1.97041 1.87861 1.88412 1.93915 1.94436 1.84110 1.93872 1.92462 1.93857 1.89388 1.87338 1.89300 -3.04675 1.40556 -0.82488 -0.03219 3.11041 -2.19632 -0.09415 1.91891 2.07496 -2.10606 -0.09300 -0.21763 1.88454 -2.38559 -3.01126 0.09600 -0.98635 2.12091 1.24325 -1.93267 2.90465 0.81181 -1.29040 1.19125 -0.90159 -3.00381 -1.05034 3.14001 1.03780 -2.90434 -0.80045 1.29175 -1.20359 0.90030 2.99249 1.05445 -3.12485 -1.03265 2.13197 0.09424 -1.95119 -2.13878 2.10668 0.06125 0.14869 -1.88903 2.34872 3.01157 -0.09551 0.99961 -2.10747 -1.24351 1.93259 -0.85773 1.23200 -2.95171 0.84694 2.93667 -1.24704 3.10318 -1.09028 1.00920 0.77126 -1.33516 2.87169 -0.92759 -3.03401 1.17283 3.08430 0.97788 -1.09846 -3.08744 1.04924 -0.93038 0.05521 -2.09130 2.21227 -1.02863 -3.12894 1.05514 1.08382 -1.01650 -3.11560 3.13116 1.03084 -1.06826 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00012 0.00014 0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00007 0.00000 0.00000 0.00016 -0.00015 0.00016 -0.00015 -0.00001 0.00003 0.00005 0.00005 -0.00001 -0.00007 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00004 0.00003 -0.00001 -0.00006 0.00008 0.00003 0.00039 -0.00040 0.00049 -0.00042 -0.00009 0.00017 -0.00005 -0.00007 -0.00013 -0.00004 0.00012 0.00054 0.00050 0.00051 -0.00092 -0.00157 -0.00018 -0.00012 -0.00021 -0.00011 -0.00005 -0.00014 -0.00010 -0.00004 -0.00013 0.00020 0.00012 0.00017 0.00009 0.00018 0.00010 0.00004 0.00004 0.00005 0.00009 0.00009 0.00010 0.00004 0.00004 0.00005 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00016 0.00012 0.00021 0.00036 0.00032 0.00041 0.00035 0.00031 0.00040 -0.00020 -0.00012 -0.00040 -0.00032 -0.00039 -0.00030 0.00006 0.00005 0.00006 0.00022 0.00021 0.00022 0.00014 0.00013 0.00014 0.00002 0.00008 0.00007 0.00017 0.00023 0.00022 0.00009 0.00015 0.00014 -0.00904 -0.00995 -0.00984 -0.00972 -0.01063 -0.01052 -0.00348 -0.00339 -0.00346 -0.00260 -0.00251 -0.00258 -0.00267 -0.00258 -0.00265 0.00001 -0.00005 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00008 -0.00003 0.00000 -0.00001 -0.00013 0.00009 -0.00004 0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00010 -0.00008 0.00008 -0.00007 -0.00003 0.00002 0.00000 -0.00002 -0.00001 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0.00015 0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00006 0.00012 -0.00009 0.00001 0.00003 0.00004 0.00003 -0.00001 -0.00003 -0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00006 0.00005 0.00003 0.00049 -0.00048 0.00057 -0.00049 -0.00012 0.00019 -0.00005 -0.00010 -0.00014 -0.00006 0.00016 0.00050 0.00047 0.00051 -0.00119 -0.00184 -0.00022 -0.00017 -0.00026 -0.00024 -0.00019 -0.00028 -0.00019 -0.00014 -0.00023 0.00024 0.00017 0.00022 0.00015 0.00026 0.00019 0.00024 0.00025 0.00025 0.00026 0.00026 0.00026 0.00019 0.00019 0.00020 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00009 -0.00003 -0.00002 -0.00003 0.00021 0.00017 0.00023 0.00035 0.00030 0.00036 0.00032 0.00028 0.00034 -0.00024 -0.00017 -0.00028 -0.00022 -0.00032 -0.00025 -0.00011 -0.00012 -0.00012 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00003 0.00000 -0.00002 0.00006 0.00009 0.00007 -0.00004 -0.00001 -0.00003 -0.01056 -0.01164 -0.01151 -0.01124 -0.01233 -0.01220 -0.00354 -0.00345 -0.00355 -0.00247 -0.00238 -0.00248 -0.00257 -0.00248 -0.00258 2.78959 2.65162 2.35374 2.36548 2.97847 2.94390 2.91623 2.92302 2.99443 2.94161 2.91511 2.92030 2.08638 2.08740 2.08887 2.08965 2.08727 2.08428 2.08705 2.08942 2.08707 2.08731 2.08571 2.08829 2.08690 2.87235 2.90767 2.09296 2.09127 2.08492 2.08650 2.08506 2.02987 1.51518 2.00674 2.01436 1.99315 1.96234 1.93878 1.51078 1.99645 2.01478 1.99704 1.96822 1.94216 1.96486 2.04103 1.89299 1.60854 1.99240 1.95488 2.31868 2.32427 1.63964 1.92296 1.95355 1.92333 1.88110 1.89291 1.88833 1.90896 1.95944 1.92069 1.89437 1.90051 1.87875 1.95174 1.91031 1.92788 1.88630 1.88032 1.90625 1.95904 1.91773 1.91061 1.89179 1.89093 1.89239 2.14546 1.92386 2.21387 1.97044 1.87910 1.88363 1.93972 1.94387 1.84098 1.93890 1.92457 1.93847 1.89374 1.87332 1.89316 -3.04625 1.40603 -0.82437 -0.03337 3.10857 -2.19653 -0.09432 1.91865 2.07472 -2.10624 -0.09328 -0.21782 1.88440 -2.38582 -3.01102 0.09617 -0.98614 2.12105 1.24351 -1.93248 2.90489 0.81206 -1.29015 1.19150 -0.90133 -3.00354 -1.05015 3.14021 1.03799 -2.90442 -0.80052 1.29166 -1.20368 0.90022 2.99240 1.05442 -3.12487 -1.03268 2.13218 0.09441 -1.95096 -2.13844 2.10698 0.06161 0.14902 -1.88875 2.34906 3.01133 -0.09569 0.99933 -2.10769 -1.24384 1.93234 -0.85784 1.23188 -2.95183 0.84689 2.93662 -1.24709 3.10312 -1.09034 1.00914 0.77124 -1.33515 2.87166 -0.92753 -3.03392 1.17290 3.08427 0.97787 -1.09849 -3.09800 1.03760 -0.94189 0.04396 -2.10363 2.20007 -1.03216 -3.13239 1.05159 1.08135 -1.01888 -3.11808 3.12859 1.02837 -1.07084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.033263 0.005250 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.934998e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 4 5 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 6 12 7 12 6 7 8 9 6 7 10 11 15 16 17 18 19 20 21 22 23 24 25 26 27 13 14 28 29 30 31 32 1.4762 1.4032 1.2455 1.2518 1.5761 1.5579 1.5432 1.5468 1.5846 1.5566 1.5426 1.5453 1.1041 1.1046 1.1054 1.1058 1.1045 1.103 1.1044 1.1057 1.1044 1.1046 1.1037 1.1051 1.1043 1.52 1.5387 1.1076 1.1066 1.1033 1.1041 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 6 7 7 8 6 6 6 7 7 10 1 1 1 4 4 5 2 2 4 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 3 12 12 12 14 14 28 13 13 13 30 30 31 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 7 8 9 8 9 9 7 10 11 10 11 11 4 5 15 5 15 15 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 13 13 14 28 29 28 29 29 30 31 32 31 32 32 116.3014 86.8142 114.9787 115.4149 114.1974 112.4315 111.0842 86.5618 114.3868 115.4415 114.4151 112.7755 111.2773 112.5761 116.9404 108.4587 92.1632 114.1581 112.0104 132.8505 133.1716 93.9441 110.178 111.9306 110.1995 107.7791 108.455 108.1926 109.3748 112.2672 110.0476 108.5396 108.8911 107.6453 111.8265 109.4529 110.4595 108.0771 107.7344 109.2197 112.2445 109.8777 109.4706 108.393 108.3421 108.4243 122.9255 110.2324 126.8421 112.8964 107.6366 107.9519 111.1051 111.4034 105.487 111.0802 110.2726 111.0716 108.5116 107.3368 108.4607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 1 1 1 3 3 3 12 12 12 28 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 3 13 1 5 15 1 5 15 1 5 15 2 5 2 5 2 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 4 15 1 4 15 1 4 15 2 4 2 4 2 4 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 29 14 28 29 30 31 32 30 31 32 30 31 -174.566 80.5326 -47.2623 -1.8441 178.2134 -125.8396 -5.3942 109.9454 118.8865 -120.6681 -5.3285 -12.4694 107.976 -136.6844 -172.5325 5.5005 -56.5139 121.519 71.2332 -110.7338 166.4241 46.5134 -73.9346 68.2533 -51.6574 -172.1054 -60.1799 179.9094 59.4614 -166.4064 -45.8625 74.0116 -68.9608 51.5831 171.4572 60.4155 -179.0405 -59.1665 122.153 5.3998 -111.7947 -122.5432 120.7036 3.5091 8.5195 -108.2337 134.5718 172.5502 -5.4724 57.2736 -120.7491 -71.2481 110.7293 -49.1444 70.5882 -169.1206 48.5262 168.2587 -71.45 177.799 -62.4684 57.8228 44.1901 -76.4988 164.5356 -53.147 -173.836 67.1985 176.7176 56.0286 -62.937 -176.8974 60.1172 -53.3068 3.163 -119.8225 126.7536 -58.9359 -179.2751 60.4551 62.0983 -58.2409 -178.5107 179.402 59.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3,4,5)(10,11)/CRV:7.3,8.3,12.1,13.1/rA:32OO1O1CCCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4s5;s4;s4;s5;s5;s1s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.278000 0.000000 2.266044 5.950638 0.000000 2.454936 2.529445 4.189508 0.000000 2.506651 2.530324 3.603683 2.248353 0.000000 1.444047 3.361633 2.710364 1.568298 1.570702 0.000000 3.158597 1.191159 4.782959 1.556667 1.554548 2.170484 0.000000 3.648872 3.238049 4.924839 1.517733 3.323636 2.576831 2.557549 0.000000 2.688945 3.221893 4.808204 1.515752 3.347617 2.605796 2.557376 2.526636 0.000000 3.707249 3.241696 4.041245 3.323995 1.517291 2.578018 2.556853 3.889473 4.668417 0.000000 2.769632 3.224665 3.879898 3.347202 1.515616 2.606963 2.555872 4.667945 3.961945 2.525904 0.000000 1.384306 5.529731 1.205852 3.722219 3.400336 2.423928 4.386733 4.711812 4.008786 4.267550 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0.81425 0.72502 0.70857 0.92217 0.92603 0.88502 0.21614 0.23108 0.15723 1.17459 0.81392 0.81076 0.21330 0.84606 0.77523 0.84939 0.02848 0.12335 0.07911 1.17421 0.81423 0.72542 0.64581 0.88345 0.92110 0.89189 0.09718 0.18857 0.15518 1.17420 0.81440 0.72539 0.67739 0.88153 0.92694 0.91616 0.16072 0.21922 0.19020 0.51370 0.20905 0.51077 0.25523 0.51525 0.26755 0.51198 0.26172 0.51145 0.25926 0.51132 0.25345 0.51212 0.26589 0.51536 0.26872 0.51053 0.25096 0.51095 0.25974 0.51162 0.25276 0.51254 0.26157 0.51077 0.25106 0.50515 0.26138 0.50614 0.24872 0.50957 0.24701 0.51368 0.26021 0.51288 0.26404 1.9750 -1.0520 -0.1603 2.2435 -92.7874 -81.8481 -86.2005 -2.3101 -11.3090 -2.1773 -5.8421 5.0972 0.7449 -2.3101 -11.3090 -2.1773 45.9092 5.9279 15.0240 -12.2571 -14.6142 8.3618 -6.7676 -1.0455 3.9687 -6.3323 -2743.0761 -945.4961 -529.0829 78.5959 -102.8320 83.8338 10.0615 -1.7992 16.4142 -591.5639 -553.1472 -246.1556 1.8957 6.0313 21.7134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3,4,5)(10,11)/CRV:7.3,8.3,12.1,13.1/rA:32OO1O1CCCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4s5;s4;s4;s5;s5;s1s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.532591 0.000000 2.333501 5.823520 0.000000 2.539659 2.572457 4.311521 0.000000 2.609546 2.574404 3.316094 2.276760 0.000000 1.476213 3.395591 2.751475 1.576127 1.584589 0.000000 3.314906 1.245539 4.644617 1.557857 1.556637 2.153644 0.000000 3.669664 3.259303 5.167924 1.543203 3.457876 2.630564 2.603687 0.000000 2.822862 3.317972 5.054217 1.546791 3.333717 2.639947 2.580396 2.547831 0.000000 3.748233 3.271003 3.546061 3.452165 1.542622 2.628533 2.605366 4.197495 4.750516 0.000000 2.925288 3.326493 3.565368 3.336170 1.545345 2.646302 2.583346 4.755764 3.835075 2.549100 0.000000 1.403175 5.624799 1.251762 3.827762 3.304906 2.446167 4.406741 4.829161 4.223713 4.040566 3.394627 0.000000 2.398834 6.817189 2.481724 4.924357 4.640724 3.772252 5.627760 5.947800 4.903694 5.498827 4.408765 1.519981 0.000000 3.774884 8.099141 2.899898 6.301795 5.734623 4.991810 6.907253 7.248818 6.416281 6.306960 5.441586 2.549067 1.538681 0.000000 2.104810 4.040987 2.558213 2.264385 2.245259 1.104059 2.876149 2.710330 3.501496 2.663771 3.476705 2.623242 4.042699 5.051477 0.000000 4.576325 3.179520 6.207822 2.185775 4.132319 3.564128 2.927489 1.104606 2.797032 4.887951 5.343252 5.819979 6.882459 8.242011 3.770330 0.000000 4.077911 3.424184 5.100610 2.208516 3.462632 2.819419 2.827483 1.105382 3.522317 3.779754 4.937116 5.031213 6.308936 7.470501 2.543024 1.785410 0.000000 3.698388 4.310181 5.228675 2.186942 4.183946 3.001456 3.548158 1.105795 2.792044 4.961284 5.404617 4.787781 5.740542 7.016378 2.931589 1.793397 1.791062 0.000000 3.916215 3.226042 6.107683 2.178559 4.016930 3.564016 2.893149 2.787542 1.104532 5.366508 4.520777 5.317830 5.988905 7.508687 4.375914 2.581364 3.805495 3.142085 0.000000 2.666375 3.532612 4.894214 2.214043 3.251134 2.832027 2.799671 3.521915 1.102952 4.781248 3.284489 3.975000 4.492043 6.006424 3.860886 3.818804 4.390478 3.807271 1.791982 0.000000 2.850588 4.352832 5.116935 2.187126 4.080466 3.009786 3.529069 2.787721 1.104418 5.442177 4.605812 4.171000 4.638982 6.144870 3.683219 3.141689 3.808320 2.575601 1.797121 1.781776 0.000000 4.146580 3.399797 3.974636 3.449783 2.206919 2.828406 2.807257 3.772349 4.925193 1.105671 3.521884 4.512291 6.024493 6.838080 2.528235 4.456241 3.106034 4.534259 5.469883 5.192991 5.540269 0.000000 3.763637 4.320659 2.888144 4.142906 2.175830 2.957366 3.536413 4.919478 5.369603 1.104430 2.806892 3.655048 5.079933 5.652657 2.818487 5.736800 4.489675 5.524038 6.123403 5.307058 5.933386 1.788883 0.000000 4.656997 3.233697 4.491977 4.154280 2.188816 3.571980 2.960184 4.920143 5.361421 1.104557 2.784771 4.974383 6.369034 7.153982 3.736022 5.438998 4.505330 5.799812 5.835234 5.310173 6.182358 1.785096 1.800827 0.000000 2.714985 3.560259 3.923823 3.256742 2.213059 2.825774 2.815670 4.788138 3.287952 3.522410 1.103713 3.390481 4.113756 5.311832 3.834493 5.306811 5.204805 5.329912 3.975257 2.498695 4.019652 4.388990 3.804235 3.820552 0.000000 3.021806 4.354499 2.973106 4.096746 2.184168 3.033580 3.531988 5.459848 4.631518 2.762534 1.105079 3.001139 3.945722 4.728710 3.661006 6.177262 5.550521 5.995474 5.439391 4.053355 5.244278 3.797761 2.565704 3.076969 1.791393 0.000000 4.009531 3.221228 4.545682 4.007373 2.178381 3.568355 2.883801 5.360231 4.499369 2.811654 1.104340 4.480438 5.464869 6.432801 4.354488 5.794851 5.484057 6.142683 4.985899 3.940399 5.398861 3.813292 3.205679 2.594781 1.790219 1.792254 0.000000 2.634820 6.692971 3.156182 5.029291 4.670664 4.039025 5.588158 6.240674 4.775932 5.694464 4.114267 2.134795 1.107627 2.195845 4.564478 7.073557 6.709962 6.138198 5.801329 4.139515 4.624056 6.359317 5.365341 6.438079 3.617378 3.702857 5.093864 0.000000 2.586585 7.074380 3.192856 4.909287 5.124851 3.987549 5.878457 5.763415 4.714011 6.087490 5.081540 2.138148 1.106573 2.198809 4.217579 6.666721 6.229790 5.369592 5.771238 4.443183 4.211374 6.478410 5.786375 7.018695 4.670827 4.798253 6.163180 1.762356 0.000000 4.120081 8.103626 2.843334 6.596554 5.642053 5.188849 6.962818 7.640396 6.827133 6.055340 5.184421 2.813876 2.192240 1.103276 5.270304 8.631907 7.778057 7.551356 7.908309 6.333865 6.720211 6.694009 5.291517 6.796201 5.191284 4.309559 6.075166 2.565359 3.116841 0.000000 4.575837 8.946402 3.989200 7.103418 6.669966 5.901616 7.769531 8.067359 7.024430 7.340447 6.262989 3.499551 2.182639 1.104122 6.033347 9.022810 8.377995 7.766854 8.090317 6.551215 6.666821 7.896206 6.715225 8.162969 5.996011 5.576066 7.232706 2.529154 2.538298 1.791597 0.000000 4.096820 8.434355 2.897842 6.513916 6.037801 5.159166 7.210158 7.262364 6.789530 6.442871 5.996358 2.825498 2.192222 1.103394 4.982747 8.308348 7.375898 6.944434 7.891925 6.542821 6.445329 6.822458 5.735519 7.366255 5.986155 5.297152 7.012456 3.115062 2.563519 1.777697 1.791121 0.000000 1.1374486 0.4257376 0.3722222 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6819 LenP2D= 22861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.57D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.375534487160 -654.514411502677 -0.138877015517 -654.628148898640 -0.113737395963 -653.848175157532 0.779973741108 -654.693887209529 -0.845712051997 -654.767030893589 -0.073143684060 -654.773874597315 -0.006843703726 -654.774074132967 -0.000199535653 -654.774127950876 -0.000053817909 -654.774135359213 -0.000007408337 -654.774152285191 -0.000016925978 -654.774152562438 -0.000000277247 -654.774152487976 0.000000074462 -654.774152621475 -0.000000133500 -654.774152633732 -0.000000012256 -654.774152633903 -0.000000000172 -654.774152633972 -0.000000000069 -654.774152633979 -0.000000000006 -654.774152634 18 6.524684450348e+02 -3.477644345921e+03 1.195683701468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77041745e-01 -4.13894932e-01 -6.30494356e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001825095 -0.009714532 -0.008253313 -0.076418156 0.006742559 -0.038533426 0.018107130 0.039535798 0.055214179 -0.003368420 0.005307626 0.002472204 -0.004486965 -0.000097589 0.003418523 -0.007382846 -0.003364260 -0.003296972 0.074644580 -0.007503854 0.037707045 -0.007279720 -0.006334257 0.006677331 0.003670402 -0.008017168 -0.008769022 -0.002507594 0.011223549 0.004354157 0.004939901 0.002927238 -0.010084970 -0.010915456 -0.031814944 -0.050985646 0.004385956 -0.001829917 -0.010738306 0.011869183 -0.000197104 0.003782343 -0.001872646 0.001338027 0.001267869 -0.003763439 -0.001688516 -0.001565649 -0.001088059 0.005075965 0.003621689 0.004599598 -0.003456027 0.002292244 -0.005564124 -0.001155188 -0.000109142 0.000445813 0.000338889 -0.002248788 0.002948009 -0.003717033 0.003267233 -0.002820531 -0.002920422 0.005046408 0.004856819 0.001378125 0.000869889 -0.003393857 0.002248995 -0.002512823 0.000659750 -0.002091909 -0.002494317 0.004653269 0.003808698 0.002115747 -0.004235052 0.002352746 -0.000899955 0.000240662 -0.000661245 0.003250584 -0.000443456 0.005146475 0.005332050 0.000158557 0.002465758 0.001175733 0.003315150 -0.001480068 -0.003493240 -0.002129365 -0.003846415 0.002120341 0.076418156 0.016055658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.789172794867 -654.789196087080 -0.000023292213 -654.789258828412 -0.000062741333 -654.789258814717 0.000000013696 -654.789258972922 -0.000000158205 -654.789259076589 -0.000000103667 -654.789259084602 -0.000000008013 -654.789259084950 -0.000000000348 -654.789259085010 -0.000000000059 -654.789259085021 -0.000000000011 -654.789259085 10 6.515922594141e+02 -3.449817164944e+03 1.182371577991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85927 0.94610 0.92137 0.97961 1.21802 1.22411 0.14860 0.41767 0.42514 1.13255 0.85911 0.98263 0.84573 1.09494 1.30025 0.97033 0.22880 0.41865 0.32937 1.13253 0.85915 0.97570 0.85997 1.30949 1.03559 1.03177 0.44001 0.28034 0.31519 1.17439 0.81384 0.72851 0.52643 0.83362 0.87256 0.86532 0.05023 -0.00541 -0.05863 1.17441 0.81388 0.73240 0.49858 0.84057 0.86411 0.86332 0.05416 -0.01245 -0.06942 1.17449 0.81389 0.74171 0.61799 0.74633 0.87252 0.91014 0.01454 0.06291 0.21981 1.17476 0.81361 0.79513 0.38957 0.85805 0.90704 0.65130 0.08387 0.09494 0.20422 1.17425 0.81426 0.72583 0.71469 0.91796 0.91009 0.87977 0.21210 0.21574 0.16657 1.17425 0.81425 0.72617 0.70970 0.93457 0.88561 0.88620 0.21216 0.19267 0.17492 1.17424 0.81427 0.72533 0.71808 0.93845 0.87994 0.89233 0.23671 0.17418 0.17850 1.17424 0.81426 0.72462 0.72068 0.91801 0.92168 0.87042 0.21432 0.22638 0.14823 1.17469 0.81394 0.81071 0.24794 0.84225 0.80086 0.77943 0.02512 0.10313 0.11487 1.17423 0.81422 0.72537 0.64532 0.85723 0.91541 0.91416 0.07672 0.18392 0.19063 1.17423 0.81442 0.72498 0.68216 0.86031 0.92253 0.92684 0.14236 0.19909 0.21116 0.51457 0.21950 0.50806 0.25721 0.51101 0.27236 0.50857 0.27048 0.50855 0.26483 0.51102 0.26428 0.50852 0.26567 0.51119 0.27849 0.50646 0.24342 0.50839 0.26656 0.51100 0.26616 0.50881 0.25542 0.50822 0.25670 0.50638 0.25020 0.50666 0.25044 0.50894 0.26098 0.51053 0.27276 0.50913 0.26205 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272267 -0.162363 -0.239736 0.199127 0.240422 -0.174331 0.027505 -0.731253 -0.710508 -0.732023 -0.732834 0.287055 -0.497222 -0.658087 0.265933 0.234736 0.216627 0.220958 0.226615 0.224702 0.225818 0.210318 0.250118 0.225051 0.222838 0.235777 0.235089 0.243421 0.242900 0.230079 0.216715 0.228819 0.00000 9.18005684e-01 -7.85188192e-01 -9.69965889e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3333 -1.9957 -0.2465 3.0803 -93.9513 -82.9520 -84.4193 -0.3829 -8.5686 -1.7873 -6.8437 4.1555 2.6882 -0.3829 -8.5686 -1.7873 62.8078 6.0641 10.8568 -8.8814 -28.6434 7.0342 -6.7636 -0.2639 2.2523 -7.3322 -2961.1459 -943.4977 -480.9626 29.8493 -74.3490 8.7762 -9.9928 4.9469 -0.4365 -627.7899 -562.8500 -245.1168 4.1208 1.7114 -2.6566 0 -654.7892591 5.241E-9 7.317E-6 -5.088158,3.0895337,1.9986244,-0.2846774,-6.3705185,-1.3288225 C01 [X(C11H18O3)] 0.9180057 -0.7851882 -0.0969966 @ 0.000018056 0.000014045 0.000002204 0.000004119 0.000001093 0.000002465 0.000005741 0.000008159 0.000006376 -0.000015517 0.000007572 0.000001817 -0.000000708 0.000002157 -0.000014701 0.000001669 -0.000000870 0.000007537 0.000001334 -0.000007338 0.000002094 0.000003248 -0.000003601 -0.000002680 -0.000001265 -0.000000423 -0.000004886 0.000001262 -0.000001979 0.000008932 0.000000813 0.000000562 0.000010988 -0.000024233 -0.000021897 -0.000005525 -0.000022127 -0.000007224 -0.000029144 0.000019420 0.000008302 0.000015493 0.000001528 -0.000000227 0.000000676 0.000000012 -0.000001794 -0.000002187 -0.000000888 -0.000001798 0.000000110 0.000001801 -0.000002244 -0.000002782 -0.000000434 0.000000962 -0.000002558 0.000000256 0.000001957 -0.000002411 0.000001377 0.000001162 -0.000002993 -0.000001723 -0.000002333 0.000003765 0.000002640 -0.000002490 0.000003539 0.000001492 -0.000001326 0.000003744 -0.000000131 0.000002270 -0.000000144 -0.000001217 0.000002578 0.000000409 -0.000003229 0.000002752 0.000001296 0.000006604 0.000000832 0.000006430 0.000003996 0.000001992 0.000004247 0.000000692 -0.000000186 -0.000002635 0.000000809 0.000000238 -0.000004900 -0.000005394 -0.000000902 -0.000004576 180.11589999999995 AuxInfo=1/0/N:14,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3,4,5)(10,11)/CRV:7.3,8.3,12.1,13.1/rA:32OO1O1CCCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4s5;s4;s4;s5;s5;s1s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000274490 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3,4,5)(10,11)/CRV:7.3,8.3,12.1,13.1/rA:32OO1O1CCCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4s5;s4;s4;s5;s5;s1s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10414.inp" -scrdir="/scratch/" chk=000274490-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 000274490 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000035 0.000010 0.135305 0.030565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.0640474381 176 408 176 54 54 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 32 32 32 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 0 180.11589999999995 AuxInfo=1/0/N:14,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3,4,5)(10,11)/CRV:7.3,8.3,12.1,13.1/rA:32OO1O1CCCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4s5;s4;s4;s5;s5;s1s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.532592 0.000000 2.333501 5.823520 0.000000 2.539659 2.572458 4.311520 0.000000 2.609547 2.574404 3.316094 2.276759 0.000000 1.476214 3.395592 2.751475 1.576126 1.584589 0.000000 3.314906 1.245540 4.644616 1.557857 1.556636 2.153644 0.000000 3.669664 3.259303 5.167923 1.543204 3.457875 2.630563 2.603686 0.000000 2.822862 3.317973 5.054217 1.546791 3.333717 2.639946 2.580396 2.547831 0.000000 3.748233 3.271003 3.546061 3.452164 1.542621 2.628533 2.605365 4.197495 4.750515 0.000000 2.925289 3.326493 3.565368 3.336170 1.545345 2.646303 2.583347 4.755764 3.835076 2.549100 0.000000 1.403175 5.624799 1.251762 3.827761 3.304906 2.446168 4.406741 4.829162 4.223713 4.040567 3.394627 0.000000 2.398834 6.817189 2.481724 4.924356 4.640724 3.772252 5.627759 5.947800 4.903694 5.498827 4.408765 1.519980 0.000000 3.774883 8.099141 2.899898 6.301794 5.734623 4.991809 6.907253 7.248817 6.416280 6.306959 5.441585 2.549067 1.538681 0.000000 2.104810 4.040988 2.558212 2.264386 2.245260 1.104059 2.876149 2.710330 3.501497 2.663772 3.476705 2.623242 4.042699 5.051476 0.000000 4.576326 3.179521 6.207822 2.185776 4.132320 3.564128 2.927490 1.104606 2.797033 4.887951 5.343253 5.819980 6.882460 8.242011 3.770331 0.000000 4.077912 3.424184 5.100609 2.208516 3.462631 2.819419 2.827483 1.105382 3.522318 3.779754 4.937116 5.031213 6.308936 7.470501 2.543024 1.785410 0.000000 3.698388 4.310182 5.228675 2.186942 4.183946 3.001456 3.548158 1.105796 2.792045 4.961284 5.404617 4.787781 5.740542 7.016378 2.931590 1.793397 1.791063 0.000000 3.916215 3.226043 6.107683 2.178559 4.016929 3.564015 2.893148 2.787541 1.104532 5.366507 4.520777 5.317829 5.988904 7.508686 4.375914 2.581365 3.805495 3.142084 0.000000 2.666375 3.532612 4.894214 2.214044 3.251134 2.832027 2.799671 3.521916 1.102952 4.781248 3.284489 3.974999 4.492042 6.006424 3.860886 3.818805 4.390479 3.807271 1.791982 0.000000 2.850588 4.352832 5.116935 2.187126 4.080467 3.009786 3.529069 2.787721 1.104419 5.442177 4.605813 4.171000 4.638982 6.144870 3.683220 3.141690 3.808321 2.575601 1.797121 1.781776 0.000000 4.146580 3.399796 3.974636 3.449782 2.206919 2.828406 2.807257 3.772348 4.925193 1.105671 3.521884 4.512292 6.024493 6.838080 2.528236 4.456241 3.106034 4.534259 5.469882 5.192991 5.540269 0.000000 3.763637 4.320659 2.888144 4.142906 2.175830 2.957366 3.536413 4.919478 5.369603 1.104431 2.806892 3.655048 5.079933 5.652656 2.818487 5.736800 4.489675 5.524038 6.123403 5.307058 5.933386 1.788884 0.000000 4.656997 3.233697 4.491978 4.154280 2.188816 3.571981 2.960184 4.920143 5.361421 1.104556 2.784772 4.974383 6.369034 7.153982 3.736022 5.438998 4.505329 5.799812 5.835234 5.310173 6.182358 1.785096 1.800828 0.000000 2.714985 3.560260 3.923824 3.256741 2.213059 2.825774 2.815670 4.788138 3.287951 3.522410 1.103714 3.390481 4.113756 5.311831 3.834493 5.306812 5.204805 5.329912 3.975257 2.498694 4.019652 4.388990 3.804235 3.820553 0.000000 3.021807 4.354499 2.973107 4.096745 2.184168 3.033580 3.531988 5.459849 4.631518 2.762534 1.105078 3.001140 3.945722 4.728711 3.661007 6.177263 5.550522 5.995475 5.439391 4.053355 5.244279 3.797762 2.565705 3.076969 1.791393 0.000000 4.009531 3.221228 4.545682 4.007373 2.178381 3.568355 2.883801 5.360231 4.499368 2.811654 1.104340 4.480438 5.464869 6.432801 4.354489 5.794851 5.484056 6.142683 4.985898 3.940398 5.398861 3.813293 3.205680 2.594782 1.790219 1.792254 0.000000 2.634820 6.692972 3.156182 5.029291 4.670665 4.039025 5.588158 6.240674 4.775932 5.694464 4.114267 2.134795 1.107627 2.195844 4.564478 7.073558 6.709962 6.138198 5.801329 4.139515 4.624056 6.359318 5.365341 6.438079 3.617378 3.702858 5.093864 0.000000 2.586585 7.074381 3.192856 4.909287 5.124852 3.987549 5.878456 5.763416 4.714012 6.087490 5.081540 2.138148 1.106573 2.198808 4.217579 6.666722 6.229791 5.369593 5.771238 4.443183 4.211374 6.478410 5.786375 7.018695 4.670827 4.798254 6.163180 1.762356 0.000000 4.120081 8.103626 2.843335 6.596554 5.642054 5.188850 6.962818 7.640397 6.827133 6.055340 5.184421 2.813876 2.192241 1.103277 5.270304 8.631908 7.778057 7.551356 7.908309 6.333865 6.720211 6.694010 5.291517 6.796201 5.191284 4.309560 6.075166 2.565359 3.116841 0.000000 4.575837 8.946403 3.989200 7.103418 6.669966 5.901617 7.769531 8.067359 7.024431 7.340448 6.262989 3.499551 2.182639 1.104123 6.033347 9.022811 8.377996 7.766853 8.090317 6.551215 6.666821 7.896207 6.715225 8.162970 5.996011 5.576066 7.232706 2.529154 2.538298 1.791598 0.000000 4.096820 8.434355 2.897842 6.513916 6.037801 5.159166 7.210158 7.262364 6.789531 6.442872 5.996358 2.825498 2.192222 1.103395 4.982747 8.308349 7.375898 6.944433 7.891925 6.542821 6.445329 6.822459 5.735519 7.366255 5.986156 5.297153 7.012457 3.115062 2.563518 1.777698 1.791121 0.000000 C11H18O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3,4,5)(10,11)/CRV:7.3,8.3,12.1,13.1/rA:32OO1O1CCCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4s5;s4;s4;s5;s5;s1s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1374487 0.4257376 0.3722222 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= 7260 NPrTT= 36394 LenC2= 6819 LenP2D= 22861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.57D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.394575908762 -654.520889529942 -0.126313621179 -654.584893035925 -0.064003505983 -654.060830006878 0.524063029048 -654.751363712579 -0.690533705702 -654.786419548383 -0.035055835804 -654.789013258116 -0.002593709733 -654.789169043093 -0.000155784977 -654.789192988511 -0.000023945418 -654.789195275166 -0.000002286655 -654.789255277838 -0.000060002672 -654.789255485873 -0.000000208035 -654.789255470590 0.000000015283 -654.789255504720 -0.000000034130 -654.789255509303 -0.000000004582 -654.789255509392 -0.000000000089 -654.789255509426 -0.000000000034 -654.789255509456 -0.000000000030 -654.789255509 18 6.515922638221e+02 -3.449817126288e+03 1.182371559518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095555. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 1.43D+02 3.69D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 6.80D+01 2.71D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 8.13D-02 2.90D-02. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 3.79D-05 5.93D-04. 49 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 2.98D-09 4.95D-06. 4 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 1.45D-13 3.50D-08. 1 vectors produced by pass 6 Test12= 6.65D-15 1.01D-09 XBig12= 1.19D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.899 1.787 121.778 -0.610 2.516 105.297 222.579 2.393 202.452 11.563 14.739 179.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1738.100S 2018-03-10T01:07:07.000+01:00 -18.81021 -18.76784 -18.76732 -10.03354 -9.98498 -9.96254 -9.92916 -9.92655 -9.92178 -9.89773 -9.89603 -9.89574 -9.89398 -9.89046 -1.01328 -0.96058 -0.93711 -0.79409 -0.71962 -0.71497 -0.64626 -0.63222 -0.62269 -0.61628 -0.56330 -0.51418 -0.49854 -0.45571 -0.44505 -0.43403 -0.42724 -0.41962 -0.40651 -0.38897 -0.38788 -0.38146 -0.36231 -0.35805 -0.35144 -0.35015 -0.34476 -0.34351 -0.33332 -0.32900 -0.32486 -0.31886 -0.31233 -0.30805 -0.30534 -0.29881 -0.27902 -0.25103 -0.23339 -0.19715 -0.07448 -0.05263 0.04895 0.07336 0.07991 0.09240 0.09656 0.10363 0.10953 0.11440 0.11731 0.12428 0.12658 0.13497 0.13991 0.14936 0.15757 0.16238 0.16405 0.16820 0.17312 0.18128 0.18304 0.18515 0.18955 0.19301 0.19406 0.20262 0.20408 0.22138 0.22391 0.23530 0.24007 0.25721 0.26502 0.26972 0.27912 0.28627 0.29152 0.29839 0.30201 0.31884 0.33011 0.34123 0.35190 0.36847 0.37255 0.38590 0.38711 0.39238 0.39727 0.40295 0.44536 0.44976 0.45986 0.46247 0.47996 0.48848 0.50234 0.53074 0.54575 0.54893 0.56393 0.59213 0.62571 0.63740 0.63869 0.66836 0.69396 0.72529 0.75135 0.80062 0.82296 0.84635 0.85891 0.88163 0.89781 0.90659 0.92890 0.94168 0.95878 0.96892 0.97817 1.00024 1.03655 1.06101 1.07301 1.07534 1.08577 1.09368 1.09666 1.10559 1.10972 1.14369 1.15141 1.16458 1.18753 1.19652 1.23015 1.23855 1.27294 1.33141 1.33669 1.40068 1.45745 1.68568 1.71313 1.81658 22.38823 22.42358 22.52731 22.55219 22.56338 22.62673 22.64119 22.64520 22.65555 22.67336 22.74187 41.53379 41.53912 41.55105 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272276 -0.162356 -0.239733 0.199097 0.240469 -0.174287 0.027460 -0.731269 -0.710500 -0.732033 -0.732826 0.287049 -0.497212 -0.658075 0.265925 0.234742 0.216631 0.220967 0.226619 0.224698 0.225819 0.210316 0.250118 0.225048 0.222832 0.235774 0.235086 0.243420 0.242895 0.230074 0.216712 0.228816 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 O O O C C C C C C C C C C C -0.272276 -0.162356 -0.239733 0.199097 0.240469 0.091638 0.027460 -0.058930 -0.033365 -0.046550 -0.039134 0.287049 -0.010897 0.017527 0.00000 9.31855748e-01 -7.69622163e-01 -8.94898295e-02 1.44899269e+02 1.78708464e+00 1.21777850e+02 -6.09733033e-01 2.51586228e+00 1.05296551e+02 -4.3153 -0.0004 -0.0003 -0.0001 3.8279 12.1687 17.1104 41.4749 60.3967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4784 41.2958 60.3903 68.1617 97.0174 149.0771 166.3233 179.1254 186.9227 190.9452 192.5061 207.7148 221.8075 241.2423 243.6978 256.3618 289.1787 293.3650 301.1314 341.4294 382.4063 538.2060 553.0590 570.2516 590.4995 641.4220 702.8281 712.2361 777.1512 791.2566 825.3755 849.4444 902.2264 951.2665 953.2943 964.7689 980.0421 995.4118 1009.9161 1014.9458 1026.9500 1075.8368 1081.3725 1084.3694 1126.7243 1159.3722 1183.7579 1194.8834 1208.4770 1241.5182 1252.3406 1261.4715 1330.7668 1349.1932 1369.5107 1375.5405 1391.2178 1393.6983 1399.6062 1443.1619 1457.2841 1460.5255 1463.6421 1467.7701 1471.9460 1474.4067 1480.6443 1481.0028 1482.1906 1488.1541 1641.9718 1707.3719 2977.6262 2980.8472 2985.9374 2990.9886 2995.8429 3000.6025 3040.5795 3043.1727 3073.3892 3076.0929 3083.5542 3083.7626 3090.0520 3091.1731 3092.9128 3098.0248 3098.6323 3102.9413 1.9896 4.1710 8.2777 2.9652 3.3506 3.6824 2.2260 1.1838 1.2669 1.7314 1.0653 1.4467 2.0420 1.8423 2.9059 2.3536 2.7680 3.4158 2.8664 3.5400 2.6142 2.8491 4.3172 3.5011 3.3202 3.6683 3.7953 4.6480 3.5459 1.3663 3.2452 4.2528 3.3071 1.3999 1.3874 2.1606 1.2905 2.2521 1.9782 1.4929 2.0737 2.9449 2.7085 1.6478 3.0568 2.2920 2.3882 1.9153 4.1994 1.1764 2.9819 2.9985 1.4888 1.5173 1.1798 1.1804 1.1940 1.1956 1.2119 1.0857 1.0511 1.0471 1.0503 1.0487 1.0393 1.0572 1.0569 1.0514 1.0575 1.0562 9.4111 11.6109 1.0350 1.0348 1.0345 1.0346 1.0587 1.0388 1.0874 1.0982 1.1000 1.0994 1.1002 1.0999 1.1003 1.1003 1.1002 1.1004 1.0998 1.1003 0.0001 0.0042 0.0178 0.0081 0.0186 0.0482 0.0363 0.0224 0.0261 0.0372 0.0233 0.0368 0.0592 0.0632 0.1017 0.0911 0.1364 0.1732 0.1531 0.2431 0.2252 0.4862 0.7780 0.6708 0.6821 0.8892 1.1046 1.3892 1.2618 0.5040 1.3025 1.8080 1.5861 0.7463 0.7428 1.1849 0.7303 1.3148 1.1888 0.9061 1.2885 2.0083 1.8661 1.1416 2.2864 1.8151 1.9717 1.6111 3.6134 1.0684 2.7554 2.8113 1.5534 1.6273 1.3037 1.3159 1.3616 1.3683 1.3987 1.3323 1.3152 1.3160 1.3257 1.3311 1.3267 1.3540 1.3652 1.3587 1.3688 1.3782 14.9493 19.9422 5.4065 5.4175 5.4344 5.4530 5.5983 5.5105 5.9229 5.9921 6.1219 6.1290 6.1633 6.1628 6.1900 6.1944 6.2009 6.2225 6.2214 6.2419 0.3749 2.2715 2.9848 1.5856 1.5272 1.6670 0.2782 0.1236 0.0295 1.3413 0.5292 0.8996 2.5900 1.7516 4.6271 2.6974 2.1526 2.7805 4.3545 7.0090 1.7200 1.1310 1.2964 3.6133 0.5009 1.7938 1.5227 0.7099 0.3031 15.3676 5.4212 14.4536 7.2291 2.4353 6.8835 6.7999 4.6998 11.2698 84.3755 18.0371 77.5147 110.1711 42.5319 0.0794 271.1676 17.7612 4.8007 3.2852 4.7122 0.0281 5.9650 4.5152 38.0657 15.3615 2.0036 30.0483 20.2667 9.0864 18.7508 28.7037 1.7924 3.3389 18.1552 2.7092 11.5191 20.3994 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