Gaussian 09 GINC-KIMIK2035 CBGUSER 000269579 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:10,11,7,8,9,13,14,15,12,5,6,4,3,1,2/E:(7,8)(14,15)/CRV:9.3,12.1/rA:31OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s6;s5;s7;s8s10;s3s4s5;s3s9;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13406.inp" -scrdir="/scratch/" chk=000269579.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 000269579 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 6 14 6 15 12 13 12 6 7 9 12 8 10 16 17 11 18 19 13 20 21 11 22 23 24 25 26 27 15 28 29 30 31 1.4431 1.4506 1.4334 1.4505 1.3898 1.4588 1.2019 1.5613 1.5417 1.5455 1.5379 1.5313 1.5336 1.106 1.1136 1.5317 1.1092 1.1061 1.5325 1.1032 1.11 1.5339 1.1072 1.1074 1.1109 1.1057 1.1018 1.1017 1.5334 1.1029 1.1015 1.1008 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 6 6 6 7 7 9 1 1 1 2 2 5 5 5 5 10 10 16 6 6 6 11 11 18 5 5 5 13 13 20 7 7 7 11 11 22 8 8 8 10 10 24 3 3 4 3 3 3 9 9 26 1 1 1 15 15 28 2 2 2 14 14 30 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 13 7 9 12 9 12 12 2 5 8 5 8 8 10 16 17 16 17 17 11 18 19 18 19 19 13 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 4 5 5 9 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 109.8953 109.9442 111.2173 108.2496 110.3127 113.6216 113.3173 107.8765 103.499 106.0596 109.6001 108.328 111.7906 107.8081 112.9646 111.9394 110.2458 108.3319 110.2118 109.5909 106.3448 110.4859 108.7176 109.7036 110.3912 111.4203 105.9944 106.1075 111.7868 110.4767 111.8923 110.3811 106.2625 111.3644 110.1938 109.4294 110.0351 109.7539 105.9166 111.6403 108.9893 109.8936 109.6304 110.2789 106.2545 117.2571 110.5854 132.1337 107.0108 104.8754 105.4888 113.9917 113.9759 110.6326 105.4192 106.556 105.0115 113.8117 114.4612 110.711 105.0842 104.6427 106.6593 114.7411 113.8159 110.94 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 6 6 6 15 15 15 6 6 6 13 13 12 12 12 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 9 9 1 1 1 2 2 2 5 5 5 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 6 6 6 14 14 14 6 6 6 15 15 15 12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 2 5 8 15 28 29 1 5 8 14 30 31 4 5 9 26 27 1 2 8 1 2 8 1 2 8 10 16 17 10 16 17 10 16 17 13 20 21 13 20 21 13 20 21 3 4 3 4 3 4 11 18 19 11 18 19 11 18 19 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 3 26 27 3 26 27 3 26 27 8 24 25 8 24 25 8 24 25 2 30 31 2 30 31 2 30 31 -17.2343 103.6 -132.7411 8.3853 -112.874 129.6288 19.6834 -99.7245 135.5428 -14.3821 -135.6087 106.7615 -179.7933 -1.353 -6.7306 -128.1444 114.9873 177.0466 -65.6562 56.1548 52.5413 169.8385 -68.3505 -63.1522 54.145 175.956 -55.9689 -179.0318 64.9796 66.7261 -56.3368 -172.3255 -179.3135 57.6236 -58.365 -134.0548 103.7112 -14.3997 104.3999 -17.834 -135.9449 -12.1665 -134.4005 107.4887 128.2999 -53.5699 -111.6873 66.4428 8.6538 -173.2161 -177.5145 61.1997 -54.291 68.1239 -53.1619 -168.6526 -55.9023 -177.1881 67.3211 56.931 -65.4704 178.4524 -179.9869 57.6117 -58.4655 -63.2855 174.3131 58.2359 54.3391 -66.9095 177.0297 174.6272 53.3786 -62.6822 -67.882 170.8694 54.8085 11.8822 127.3504 -104.3301 134.0491 -110.4827 17.8368 -107.8354 7.6328 135.9523 -55.2381 65.6376 -177.7082 67.2547 -171.8696 -55.2154 -176.5705 -55.6948 60.9594 3.5287 117.889 -112.7994 119.9397 -125.7 3.6116 -111.3467 3.0136 132.3252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7199 LenP2D= 24866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.48D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00227 0.00467 0.00553 0.00558 0.00813 0.00909 0.02048 0.02199 0.02645 0.03728 0.03914 0.04034 0.04202 0.04293 0.04585 0.04790 0.04836 0.04885 0.05014 0.05271 0.05304 0.05488 0.05602 0.05761 0.05907 0.06135 0.06485 0.07002 0.07049 0.07884 0.08075 0.08115 0.08153 0.08180 0.08764 0.09824 0.10197 0.10894 0.11048 0.11096 0.11290 0.11474 0.11877 0.12010 0.12174 0.13737 0.14285 0.16708 0.17258 0.20870 0.22813 0.23066 0.25038 0.26107 0.26989 0.27647 0.27777 0.28057 0.28297 0.28659 0.29756 0.30248 0.31309 0.32197 0.32460 0.32566 0.32706 0.32879 0.32928 0.33029 0.33053 0.33091 0.33376 0.33425 0.33490 0.33517 0.33542 0.33622 0.33779 0.34345 0.35635 0.36436 0.38951 0.39983 0.42764 0.93849 RFO step: Lambda=-8.03971487D-08. 1 2 0.00051276 0.00000030 0.00000872 0.00000872 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 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 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 2.78026 2.80722 2.78496 2.80033 2.67041 2.82224 2.34793 2.96867 2.96157 2.93952 2.92798 2.90421 2.92280 2.09324 2.09007 2.92312 2.08621 2.09145 2.91583 2.08164 2.08641 2.92321 2.09608 2.09138 2.09079 2.09035 2.08020 2.08771 2.92499 2.08492 2.08182 2.08876 2.08199 1.87917 1.90928 1.91573 1.88887 1.94295 1.97877 1.97755 1.88162 1.79395 1.85894 1.95454 1.89469 1.92645 1.89114 1.93538 1.95760 1.91441 1.87438 1.92632 1.91389 1.87470 1.93268 1.87549 1.90683 1.93747 1.93225 1.87729 1.81760 1.97353 1.90335 1.94652 1.92404 1.89759 1.94722 1.92397 1.90119 1.91353 1.91955 1.85617 1.94557 1.89127 1.91678 1.90827 1.92515 1.87510 2.10154 1.91664 2.26457 1.83848 1.86214 1.87482 1.99086 1.97400 1.91482 1.82078 1.92559 1.85880 1.95007 1.98082 1.92274 1.83741 1.88423 1.88467 1.96230 1.95601 1.93364 -0.40301 1.70452 -2.43604 0.46664 -1.63018 2.56649 0.17036 -1.95509 2.20577 0.11538 -1.98402 2.20768 -3.09622 0.01661 -0.31971 -2.44173 1.78914 -3.13930 -1.07139 1.02452 0.95969 3.02760 -1.15967 -1.05286 1.01505 3.11096 -0.98267 -3.12976 1.12128 1.18090 -0.96619 -2.99833 -3.12925 1.00684 -1.02530 -2.58734 1.57978 -0.53353 1.56209 -0.55397 -2.66729 -0.46346 -2.57952 1.59035 2.38673 -0.78713 -1.80588 1.30345 0.28737 -2.88648 3.09218 0.97347 -1.05836 1.07998 -1.03873 -3.07056 -1.03684 3.12764 1.09581 0.95224 -1.17816 3.07461 3.09260 0.96221 -1.06821 -1.12868 3.02412 0.99369 0.97787 -1.12284 3.11690 3.05961 0.95890 -1.08454 -1.13985 3.04263 0.99919 0.48651 2.52263 -1.55607 2.62047 -1.62659 0.57789 -1.55297 0.48315 2.68763 -0.93211 1.15857 -3.06634 1.20428 -2.98822 -0.92995 -3.04382 -0.95313 1.10514 -0.35193 1.69520 -2.39633 1.72836 -2.50770 -0.31604 -2.36790 -0.32077 1.87088 -0.00001 -0.00002 0.00003 -0.00002 0.00016 -0.00005 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 0.00004 -0.00015 0.00040 -0.00012 -0.00009 -0.00008 -0.00012 -0.00008 0.00017 0.00003 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00019 -0.00002 0.00001 0.00009 0.00010 -0.00014 -0.00004 -0.00004 0.00001 -0.00001 -0.00011 0.00006 -0.00035 0.00025 0.00017 -0.00007 -0.00003 0.00016 -0.00002 -0.00007 0.00004 -0.00006 0.00010 -0.00009 0.00011 -0.00007 0.00002 0.00003 -0.00007 0.00004 0.00000 -0.00003 0.00004 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00008 -0.00007 0.00005 0.00006 -0.00004 0.00000 0.00000 -0.00018 -0.00017 0.00035 0.00004 0.00006 0.00002 -0.00017 0.00010 -0.00004 -0.00008 -0.00008 0.00008 0.00013 -0.00016 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0.00005 0.00003 0.00007 0.00006 0.00004 0.00010 0.00010 0.00008 -0.00017 -0.00016 -0.00023 -0.00017 -0.00017 -0.00023 -0.00019 -0.00019 -0.00025 0.00019 0.00001 0.00016 -0.00003 0.00019 0.00001 -0.00011 -0.00008 -0.00007 -0.00011 -0.00008 -0.00007 -0.00011 -0.00007 -0.00007 -0.00008 -0.00009 -0.00010 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 0.00008 0.00005 0.00003 0.00007 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00011 0.00019 0.00001 0.00016 0.00023 0.00005 0.00012 0.00019 0.00001 0.00001 0.00006 0.00007 0.00003 0.00009 0.00009 0.00004 0.00009 0.00010 -0.00040 -0.00036 -0.00033 -0.00044 -0.00040 -0.00037 -0.00040 -0.00036 -0.00033 0.00002 -0.00008 0.00012 -0.00016 0.00060 -0.00020 -0.00016 -0.00014 -0.00006 -0.00008 0.00010 -0.00005 0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00019 0.00001 0.00002 0.00008 0.00010 -0.00018 -0.00002 -0.00004 0.00003 0.00004 -0.00010 0.00004 -0.00033 0.00021 0.00016 -0.00005 0.00000 0.00015 -0.00005 -0.00009 0.00005 -0.00008 0.00011 -0.00007 0.00009 -0.00004 -0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00008 0.00004 -0.00004 0.00002 -0.00004 -0.00003 0.00001 0.00009 -0.00007 0.00010 0.00004 -0.00004 -0.00003 0.00001 -0.00019 -0.00026 0.00045 0.00004 0.00015 0.00016 -0.00022 -0.00002 -0.00006 -0.00008 -0.00011 0.00008 0.00014 -0.00014 0.00010 0.00004 0.00027 -0.00030 -0.00026 0.00015 0.00010 0.00116 0.00072 0.00088 -0.00029 -0.00035 -0.00045 -0.00164 -0.00135 -0.00147 0.00143 0.00158 0.00147 -0.00016 -0.00033 0.00009 0.00025 0.00017 -0.00011 -0.00035 -0.00020 -0.00022 -0.00045 -0.00031 -0.00021 -0.00045 -0.00031 0.00018 0.00028 0.00014 0.00036 0.00046 0.00032 0.00037 0.00047 0.00032 -0.00027 -0.00024 -0.00033 -0.00044 -0.00041 -0.00050 -0.00040 -0.00037 -0.00047 0.00049 0.00028 0.00046 0.00025 0.00044 0.00023 0.00009 -0.00005 -0.00006 -0.00009 -0.00022 -0.00024 0.00009 -0.00004 -0.00006 0.00011 0.00016 0.00006 0.00004 0.00009 0.00000 0.00001 0.00007 -0.00003 0.00014 0.00017 0.00008 0.00028 0.00031 0.00022 0.00031 0.00034 0.00025 0.00022 0.00030 0.00002 0.00020 0.00028 -0.00001 0.00018 0.00026 -0.00003 -0.00031 -0.00026 -0.00028 -0.00034 -0.00028 -0.00031 -0.00024 -0.00019 -0.00022 -0.00068 -0.00046 -0.00042 -0.00079 -0.00058 -0.00053 -0.00066 -0.00044 -0.00039 2.78028 2.80714 2.78508 2.80017 2.67101 2.82205 2.34777 2.96854 2.96151 2.93943 2.92809 2.90417 2.92286 2.09323 2.09006 2.92312 2.08620 2.09147 2.91578 2.08166 2.08641 2.92323 2.09605 2.09137 2.09080 2.09033 2.08023 2.08770 2.92495 2.08491 2.08182 2.08880 2.08199 1.87937 1.90929 1.91575 1.88895 1.94305 1.97859 1.97753 1.88158 1.79398 1.85898 1.95444 1.89473 1.92612 1.89135 1.93554 1.95755 1.91442 1.87454 1.92627 1.91380 1.87475 1.93260 1.87560 1.90676 1.93757 1.93222 1.87729 1.81760 1.97352 1.90342 1.94650 1.92396 1.89763 1.94718 1.92399 1.90115 1.91350 1.91956 1.85626 1.94550 1.89137 1.91682 1.90823 1.92512 1.87511 2.10135 1.91638 2.26502 1.83852 1.86229 1.87498 1.99064 1.97398 1.91476 1.82069 1.92548 1.85887 1.95021 1.98068 1.92284 1.83745 1.88450 1.88436 1.96204 1.95616 1.93374 -0.40185 1.70524 -2.43516 0.46635 -1.63053 2.56604 0.16872 -1.95644 2.20430 0.11682 -1.98244 2.20915 -3.09638 0.01628 -0.31963 -2.44148 1.78930 -3.13941 -1.07173 1.02432 0.95947 3.02715 -1.15998 -1.05308 1.01460 3.11066 -0.98249 -3.12948 1.12142 1.18127 -0.96573 -2.99801 -3.12888 1.00731 -1.02498 -2.58760 1.57955 -0.53386 1.56165 -0.55438 -2.66779 -0.46386 -2.57989 1.58989 2.38722 -0.78685 -1.80542 1.30370 0.28781 -2.88626 3.09227 0.97343 -1.05842 1.07989 -1.03895 -3.07079 -1.03675 3.12759 1.09575 0.95234 -1.17799 3.07467 3.09264 0.96231 -1.06822 -1.12866 3.02419 0.99366 0.97801 -1.12267 3.11698 3.05989 0.95921 -1.08432 -1.13954 3.04297 0.99944 0.48673 2.52293 -1.55606 2.62067 -1.62631 0.57788 -1.55279 0.48341 2.68761 -0.93242 1.15831 -3.06663 1.20394 -2.98851 -0.93026 -3.04406 -0.95332 1.10493 -0.35261 1.69473 -2.39675 1.72757 -2.50827 -0.31657 -2.36856 -0.32121 1.87049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000015 0.002146 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.933298e-08 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 1 1 2 2 3 3 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 6 14 6 15 12 13 12 6 7 9 12 8 10 16 17 11 18 19 13 20 21 11 22 23 24 25 26 27 15 28 29 30 31 1.4712 1.4855 1.4737 1.4819 1.4131 1.4935 1.2425 1.571 1.5672 1.5555 1.5494 1.5368 1.5467 1.1077 1.106 1.5468 1.104 1.1067 1.543 1.1016 1.1041 1.5469 1.1092 1.1067 1.1064 1.1062 1.1008 1.1048 1.5478 1.1033 1.1017 1.1053 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 6 6 12 6 6 6 7 7 9 1 1 1 2 2 5 5 5 5 10 10 16 6 6 6 11 11 18 5 5 5 13 13 20 7 7 7 11 11 22 8 8 8 10 10 24 3 3 4 3 3 3 9 9 26 1 1 1 15 15 28 2 2 2 14 14 30 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 13 7 9 12 9 12 12 2 5 8 5 8 8 10 16 17 16 17 17 11 18 19 18 19 19 13 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 4 5 5 9 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 107.6687 109.3936 109.763 108.2243 111.3226 113.3752 113.3053 107.8089 102.7858 106.5094 111.9868 108.5578 110.3774 108.3544 110.8892 112.1621 109.6877 107.3943 110.3699 109.658 107.4125 110.7345 107.4577 109.2534 111.0091 110.71 107.5611 104.1408 113.0748 109.0541 111.5272 110.2393 108.7241 111.5675 110.2353 108.9301 109.6372 109.9821 106.3507 111.473 108.3619 109.8235 109.336 110.3027 107.4355 120.4095 109.8154 129.7502 105.3371 106.693 107.4195 114.0678 113.1019 109.7109 104.3227 110.328 106.5011 111.731 113.4923 110.1651 105.2756 107.9582 107.9835 112.4314 112.0714 110.7891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 14 6 6 6 15 15 15 6 6 6 13 13 12 12 12 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 9 9 1 1 1 2 2 2 5 5 5 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 6 6 6 14 14 14 6 6 6 15 15 15 12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 2 5 8 15 28 29 1 5 8 14 30 31 4 5 9 26 27 1 2 8 1 2 8 1 2 8 10 16 17 10 16 17 10 16 17 13 20 21 13 20 21 13 20 21 3 4 3 4 3 4 11 18 19 11 18 19 11 18 19 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 3 26 27 3 26 27 3 26 27 8 24 25 8 24 25 8 24 25 2 30 31 2 30 31 2 30 -23.0906 97.662 -139.5748 26.7363 -93.4024 147.0491 9.7612 -112.0185 126.3813 6.611 -113.6758 126.4909 -177.4003 0.9518 -18.3183 -139.901 102.5099 -179.8689 -61.386 58.7007 54.986 173.4688 -66.4445 -60.3246 58.1583 178.245 -56.3027 -179.3223 64.2447 67.6608 -55.3587 -171.7918 -179.2928 57.6877 -58.7454 -148.2436 90.5149 -30.5691 89.5013 -31.7403 -152.8242 -26.5541 -147.7957 91.1204 136.7495 -45.0991 -103.4691 74.6824 16.4653 -165.3833 177.1689 55.7759 -60.6394 61.8784 -59.5146 -175.9299 -59.4066 179.2003 62.785 54.5591 -67.5033 176.1619 177.1931 55.1307 -61.204 -64.6684 173.2692 56.9345 56.0276 -64.334 178.5854 175.3028 54.9412 -62.1395 -65.3086 174.3298 57.2492 27.8749 144.5359 -89.1565 150.1421 -93.1969 33.1107 -88.9785 27.6825 153.9901 -53.4062 66.3811 -175.6885 69.0002 -171.2125 -53.282 -174.3978 -54.6105 63.32 -20.164 97.1277 -137.2997 99.0277 -143.6806 -18.108 -135.6706 -18.3789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 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4.680743 4.340680 4.026236 5.688733 5.438824 2.791701 4.405881 1.103292 2.208533 5.298803 4.641469 4.534946 4.725971 5.041754 3.674771 6.113825 6.601229 5.467623 6.405528 4.733377 5.355811 0.000000 2.085678 3.283698 5.139476 4.202054 4.319717 3.256665 5.607153 4.229166 4.913891 6.234354 5.539753 4.300461 5.686129 1.101653 2.229103 6.435881 5.572449 3.981188 4.621743 5.754957 4.306276 6.651185 7.180581 5.533054 6.324768 5.955485 6.677212 1.808006 0.000000 2.990405 2.104217 5.839353 4.179194 4.371320 3.091509 5.061897 3.845475 5.539826 5.537788 4.631433 4.564892 6.475977 2.218828 1.105325 6.045560 4.628022 3.440970 4.726223 6.203209 5.334598 6.290853 6.225756 4.159702 5.424634 7.100937 7.230569 3.071966 2.430540 0.000000 3.271068 2.101883 4.747165 2.708032 3.854839 3.178945 4.515186 4.432059 5.169700 5.455659 5.033031 3.474701 5.716905 2.211609 1.101740 5.288239 3.938348 4.466515 5.275327 5.998252 5.179645 6.253038 6.087740 4.576072 6.033064 6.389538 6.398317 2.392090 2.904786 1.816598 0.000000 0.7626843 0.7033850 0.4924126 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7188 LenP2D= 24746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.434416977212 -728.532452424932 -0.098035447720 -728.618623492245 -0.086171067313 -728.003578686891 0.615044805355 -728.664068045743 -0.660489358852 -728.722213201726 -0.058145155983 -728.727465971967 -0.005252770241 -728.727775398340 -0.000309426373 -728.727800563691 -0.000025165351 -728.727802465429 -0.000001901738 -728.727870673540 -0.000068208111 -728.727871129991 -0.000000456451 -728.727870950340 0.000000179651 -728.727871281081 -0.000000330742 -728.727871296188 -0.000000015106 -728.727871296413 -0.000000000226 -728.727871296463 -0.000000000049 -728.727871296475 -0.000000000012 -728.727871296 18 7.260183364591e+02 -4.010344625849e+03 1.402359309664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.52779965e-01 5.00668795e-01 1.09298330e+00 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 8 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 -0.000123274 0.005050862 0.021326331 0.017116238 0.009878433 -0.012183884 -0.010195735 -0.000016574 0.000781951 0.005740028 -0.037330138 -0.059515739 0.000030735 0.002467877 0.003875403 0.001386484 0.006113559 0.005882274 0.001294224 0.004276672 -0.013146882 0.003288331 -0.000240097 0.004082244 0.009083144 0.002377050 0.014540266 0.003275347 0.006537880 -0.002389024 0.010165172 0.001377052 -0.002433775 0.000058228 0.023032541 0.040337323 -0.010034835 0.005756645 0.006369909 -0.009250329 -0.010061907 0.007619085 -0.002315858 -0.008950722 -0.019529033 -0.001476942 0.000911121 0.000487072 -0.000648028 0.000959918 0.003854418 -0.004455388 0.000043211 -0.001965477 -0.001789962 0.002163974 -0.000831828 -0.001608137 0.000616622 -0.001327784 -0.001951424 0.000696515 -0.005077101 0.000050746 0.000282614 0.001580426 -0.000696430 -0.000273319 -0.000232159 -0.002205071 0.000588305 0.001484357 0.000406854 0.000515839 0.000703759 0.001058698 0.004513235 0.003638786 0.000143631 0.002727066 0.004455177 -0.001129360 -0.006634138 -0.004383370 -0.002015987 -0.005259106 -0.003499928 -0.003076194 -0.005662805 0.000994774 -0.000124905 -0.006458184 0.004502427 0.059515739 0.010521150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.740182549115 -728.740266991981 -0.000084442866 -728.740266545879 0.000000446102 -728.740267718670 -0.000001172791 -728.740393485630 -0.000125766960 -728.740393616042 -0.000000130412 -728.740393844575 -0.000000228534 -728.740394199020 -0.000000354445 -728.740394244260 -0.000000045240 -728.740394245437 -0.000000001177 -728.740394245528 -0.000000000091 -728.740394245550 -0.000000000022 -728.740394245541 0.000000000009 -728.740394246 13 7.253010917937e+02 -3.984252798073e+03 1.389847449492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802253 -18.775281 -18.766594 -18.758130 -10.023962 -10.008787 -9.963413 -9.949945 -9.946984 -9.937266 -9.914221 -9.905876 -9.900857 -9.897665 -9.895333 -1.004244 -0.984209 -0.937083 -0.897537 -0.776563 -0.718895 -0.700528 -0.677667 -0.645745 -0.598384 -0.575158 -0.555864 -0.549736 -0.504641 -0.486907 -0.460270 -0.455225 -0.447019 -0.426906 -0.414887 -0.407313 -0.398777 -0.389488 -0.386251 -0.375223 -0.364786 -0.354006 -0.352310 -0.347763 -0.339556 -0.328008 -0.311478 -0.305714 -0.304768 -0.292100 -0.286445 -0.275720 -0.271102 -0.250497 -0.224184 -0.219332 -0.203599 -0.048255 0.028263 0.040192 0.057483 0.074823 0.084178 0.089378 0.100364 0.108923 0.111147 0.113371 0.117768 0.123293 0.135739 0.140081 0.144851 0.150066 0.157943 0.163553 0.170898 0.178771 0.184707 0.196280 0.198454 0.202143 0.203692 0.211112 0.216990 0.226501 0.237573 0.242010 0.252281 0.257249 0.263127 0.270919 0.278836 0.293015 0.299050 0.308605 0.313447 0.319835 0.324480 0.330061 0.336055 0.350357 0.368308 0.374487 0.380260 0.386988 0.410429 0.416840 0.423288 0.442917 0.455283 0.463481 0.467061 0.483853 0.496111 0.503896 0.520951 0.547734 0.556619 0.574361 0.587770 0.630804 0.664995 0.688674 0.754286 0.770048 0.781025 0.797895 0.828942 0.844276 0.866650 0.890586 0.900522 0.908969 0.922916 0.924496 0.947405 0.958850 0.974164 0.983165 0.994693 1.032292 1.038641 1.070378 1.078006 1.081926 1.105883 1.124235 1.129731 1.142837 1.157132 1.164168 1.184113 1.189564 1.195997 1.222420 1.241083 1.241819 1.322550 1.368307 1.389607 1.447321 1.462428 1.695425 1.763053 1.808501 1.844016 22.387006 22.488072 22.513580 22.537786 22.581257 22.587697 22.610106 22.650703 22.669057 22.688085 22.702950 41.504138 41.570542 41.579719 41.608103 29.115633 29.116644 29.116703 29.116409 15.955336 15.960718 15.958549 15.958249 15.958729 15.956581 15.955709 15.957037 15.958088 15.955572 15.958120 2.446957 2.280831 2.735804 2.775299 1.436436 1.511360 1.523472 1.585394 1.640091 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2.809927 2.888415 2.958351 2.881178 2.904900 2.877254 2.984937 2.869982 2.885320 2.852198 2.764669 2.762602 2.696304 2.823228 2.843004 2.755210 2.828521 2.846210 2.786597 2.809767 3.012011 2.860347 2.955230 3.141446 2.829521 2.894920 3.128260 3.120078 5.042368 5.375214 5.385685 5.458706 57.411471 57.405541 57.406468 57.408983 57.404284 57.385419 57.404909 57.393006 57.367289 57.393049 57.399586 105.848204 105.840274 105.845108 105.836720 7.253010917937D+02 PT4102.100S 2018-02-27T14:50:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.290741 -0.267249 -0.187990 -0.193777 0.201582 0.211878 -0.480410 -0.454207 -0.526755 -0.413184 -0.391826 0.152196 -0.335223 -0.340609 -0.345352 0.213450 0.249596 0.228325 0.218663 0.232172 0.269940 0.195817 0.214075 0.224820 0.207615 0.233125 0.224830 0.230194 0.229448 0.224296 0.265300 0.00000 -10.00879 -9.96341 -9.94994 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-0.15116 -0.03983 -0.09311 -0.00854 -0.05859 0.03637 -0.11376 -0.04515 0.00040 0.00624 0.00350 -0.08118 0.03133 -0.01563 0.02890 -0.01998 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13242 0.85927 0.94382 0.94043 1.28901 0.99561 1.11784 0.42603 0.21525 0.37102 1.13239 0.85931 0.94209 0.93856 1.29435 0.99496 1.11867 0.44516 0.22381 0.34071 1.13247 0.85920 0.96021 0.88610 1.15707 1.12805 1.11191 0.33735 0.32161 0.30445 1.13252 0.85913 0.97611 0.86110 1.30831 1.03432 1.03664 0.43986 0.30296 0.27090 1.17435 0.81386 0.72228 0.56576 0.85913 0.86938 0.86076 0.02445 -0.02834 -0.06446 1.17468 0.81366 0.75808 0.51731 0.89119 0.80729 0.71696 0.07450 -0.01035 0.03733 1.17429 0.81414 0.72139 0.66644 0.87806 0.88335 0.89664 0.10428 0.16226 0.16682 1.17427 0.81411 0.72455 0.64003 0.86981 0.90933 0.89551 0.12168 0.13963 0.17172 1.17424 0.81417 0.71980 0.67405 0.85753 0.93218 0.89386 0.09727 0.22415 0.14767 1.17429 0.81424 0.72204 0.63224 0.86076 0.88650 0.90937 0.07750 0.14938 0.18704 1.17428 0.81428 0.72222 0.63147 0.88745 0.86766 0.90563 0.14414 0.08285 0.15727 1.17467 0.81374 0.80404 0.25836 0.84490 0.77562 0.80598 0.15604 0.10025 0.09631 1.17443 0.81415 0.74761 0.63006 0.90480 0.85372 0.82063 0.12034 0.13210 0.13221 1.17443 0.81414 0.74920 0.62468 0.94487 0.81240 0.82854 0.16640 0.12759 0.11024 1.17444 0.81417 0.75110 0.60296 0.92036 0.72389 0.93792 0.15159 0.07693 0.13908 0.51478 0.27802 0.50864 0.23390 0.51123 0.25978 0.51399 0.26552 0.51353 0.25201 0.50934 0.21867 0.51534 0.29174 0.51366 0.27305 0.51097 0.26152 0.51501 0.27925 0.51484 0.24844 0.51528 0.26342 0.51556 0.24097 0.51538 0.25453 0.51702 0.27175 0.51193 0.24345 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 O 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 -0.290702 -0.290006 -0.198416 -0.221856 0.202831 0.219359 -0.467668 -0.460619 -0.534912 -0.413378 -0.387251 0.170090 -0.330045 -0.352484 -0.292436 0.207204 0.257458 0.228984 0.220494 0.234464 0.271983 0.192921 0.213293 0.227514 0.205744 0.236722 0.221303 0.243474 0.230094 0.211230 0.244611 0.00000 7.33469357e-01 6.33729509e-01 1.00807758e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8643 1.6108 2.5623 3.5546 -95.0491 -75.7846 -93.1097 -2.5384 -5.9861 2.0946 -7.0679 12.1965 -5.1286 -2.5384 -5.9861 2.0946 0.9722 -17.6916 -16.8446 -11.2381 13.1739 12.8171 -8.4103 15.7225 -9.4290 -0.6891 -1512.5785 -1268.6395 -570.6954 4.9898 -31.9787 -10.3741 -45.2123 -20.2152 -42.3868 -454.8734 -332.8849 -323.6321 -14.8708 -12.7334 -0.7744 0 -728.7403942 2.628E-9 4.095E-5 -5.2548262,9.067795,-3.8129688,-1.8872158,-4.4505385,1.5572668 C01 [X(C11H16O4)] 0.7334694 0.6337295 1.0080776 @ -0.000025183 -0.000005000 -0.000032569 -0.000025204 -0.000036836 -0.000034740 -0.000115806 0.000113841 0.000091163 -0.000028456 0.000071738 0.000053561 -0.000008663 0.000034536 0.000038630 0.000009441 0.000038762 0.000045470 -0.000012220 -0.000018400 -0.000020154 0.000003410 -0.000025246 0.000004173 0.000002125 -0.000005799 -0.000006955 0.000014007 0.000011038 0.000014692 0.000010935 -0.000021651 0.000005141 0.000188007 -0.000157091 -0.000164119 -0.000008008 -0.000018104 -0.000068784 -0.000014973 -0.000007381 0.000022386 0.000006574 0.000012291 0.000002213 0.000016591 0.000003106 0.000004060 0.000017084 0.000000969 0.000001057 -0.000010223 -0.000006214 0.000012003 -0.000007635 -0.000000845 0.000004506 0.000002970 0.000008060 -0.000005863 -0.000015484 0.000007277 -0.000001511 0.000011814 -0.000013476 0.000000427 0.000013212 -0.000014585 -0.000000929 0.000002871 -0.000007981 0.000003034 0.000001399 -0.000014679 0.000005977 0.000008885 0.000019499 0.000006982 0.000012733 0.000014725 0.000001523 -0.000008100 0.000013445 0.000006097 -0.000011654 0.000000237 -0.000004674 -0.000017048 -0.000014515 0.000022073 -0.000013398 0.000018280 -0.000004873 196.11529999999993 AuxInfo=1/0/N:10,11,7,8,9,13,14,15,12,5,6,4,3,1,2/E:(7,8)(14,15)/CRV:9.3,12.1/rA:31OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s6;s5;s7;s8s10;s3s4s5;s3s9;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000269579 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:10,11,7,8,9,13,14,15,12,5,6,4,3,1,2/E:(7,8)(14,15)/CRV:9.3,12.1/rA:31OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s6;s5;s7;s8s10;s3s4s5;s3s9;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13629.inp" -scrdir="/scratch/" chk=000269579-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269579 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000549 0.000128 0.088391 0.020703 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.258188e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.3638816398 182 424 182 57 57 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 31 31 31 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 0 196.11529999999993 AuxInfo=1/0/N:10,11,7,8,9,13,14,15,12,5,6,4,3,1,2/E:(7,8)(14,15)/CRV:9.3,12.1/rA:31OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s6;s5;s7;s8s10;s3s4s5;s3s9;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359827 0.000000 3.908518 4.379224 0.000000 3.524987 2.973267 2.306096 0.000000 2.522520 2.500419 2.425297 2.531092 0.000000 1.471250 1.473737 3.697462 3.138698 1.570954 0.000000 3.867900 2.963343 3.347654 3.218139 1.567196 2.542422 0.000000 2.442477 2.441352 4.892118 4.599980 2.559588 1.536844 2.977232 0.000000 2.985708 3.873904 2.414599 3.639262 1.555525 2.581602 2.608582 3.115318 0.000000 4.353199 3.527750 4.669306 4.659901 2.584004 2.981027 1.546677 2.556848 3.191897 0.000000 3.819045 2.938868 5.410891 5.022399 3.013271 2.537304 2.558143 1.546849 3.753380 1.546898 0.000000 3.074288 3.023564 1.413119 1.242469 1.549423 2.607690 2.518361 3.954704 2.426343 3.916871 4.433393 0.000000 4.061239 4.849597 1.493468 3.552454 2.444018 3.791113 3.284544 4.589447 1.542991 4.232471 5.085178 2.377933 0.000000 1.485515 2.408393 4.202300 3.161115 3.313115 2.387053 4.575594 3.616616 4.082758 5.332001 4.805031 3.245203 4.819728 0.000000 2.395870 1.481873 4.758959 3.089917 3.461238 2.412094 4.260071 3.535750 4.675502 4.972703 4.335971 3.483522 5.478818 1.547838 0.000000 4.704611 3.973139 3.155886 3.486940 2.202899 3.512760 1.107693 3.985033 2.822550 2.193601 3.519433 2.729046 3.011392 5.378126 5.167025 0.000000 4.129506 2.597160 3.793844 2.956361 2.171573 2.771239 1.106015 3.371300 3.529307 2.183214 2.838886 2.701760 4.100417 4.521755 3.865920 1.784233 0.000000 2.619228 2.647586 5.756724 5.220098 3.500045 2.144445 3.972707 1.103977 4.085093 3.519390 2.199084 4.744131 5.554480 3.612156 3.451416 5.024244 4.183557 0.000000 2.687944 3.400170 4.913799 5.114879 2.811460 2.169910 3.388144 1.106747 2.763968 2.858568 2.197376 4.258919 4.306936 4.095686 4.364898 4.219344 4.052556 1.783523 0.000000 3.716631 4.434733 3.342214 4.566928 2.230749 3.121081 2.723172 3.136505 1.101558 2.803407 3.503449 3.366188 2.200372 4.964590 5.432891 2.855688 3.789190 4.162934 2.574375 0.000000 2.456772 4.007069 2.911446 4.023706 2.181740 2.605166 3.502071 3.112961 1.104079 3.947894 4.141599 2.921699 2.185977 3.661489 4.554746 3.876897 4.317617 3.881249 2.602981 1.792556 0.000000 4.630728 4.328418 4.747344 5.231141 2.896860 3.454195 2.193005 2.874953 2.921815 1.109195 2.185509 4.286093 3.968209 5.799523 5.698815 2.507802 3.101933 3.886510 2.734985 2.186773 3.670117 0.000000 5.383902 4.238436 5.437189 5.304914 3.531150 3.961048 2.174311 3.512932 4.193978 1.106708 2.188093 4.689880 5.058561 6.257888 5.712831 2.525250 2.485805 4.357622 3.879607 3.748817 5.020419 1.773772 0.000000 4.111320 2.598774 5.788640 4.951081 3.432165 2.795025 2.848658 2.166822 4.496584 2.179536 1.106397 4.628007 5.722496 4.795568 3.984060 3.857977 2.683119 2.484147 3.093081 4.419087 4.893882 3.092364 2.482870 0.000000 4.621499 3.941121 6.374096 6.120655 4.007808 3.495813 3.516764 2.185606 4.497332 2.191790 1.106165 5.482722 5.880974 5.699449 5.271086 4.359390 3.856341 2.552390 2.518064 4.035095 4.813101 2.485496 2.553455 1.783572 0.000000 4.484436 5.665985 2.094432 4.293247 3.373596 4.527694 4.357668 5.297387 2.231127 5.209460 5.966106 3.202837 1.100792 5.227396 6.123643 4.100097 5.175385 6.188431 4.864672 2.813633 2.423741 4.829442 6.072097 6.660834 6.699668 0.000000 4.982438 5.432992 2.106852 4.069844 2.969135 4.465405 3.287657 5.115648 2.222392 4.177677 5.306982 2.964169 1.104767 5.752980 6.228466 2.669584 4.139035 6.160291 4.846737 2.450686 3.091913 3.836657 4.816977 5.949890 6.046512 1.803492 0.000000 2.136056 3.010136 3.553876 2.590277 3.347458 2.927192 4.680743 4.340680 4.026236 5.688733 5.438824 2.791702 4.405881 1.103291 2.208533 5.298804 4.641470 4.534946 4.725972 5.041754 3.674771 6.113825 6.601229 5.467623 6.405529 4.733377 5.355811 0.000000 2.085678 3.283698 5.139476 4.202054 4.319716 3.256665 5.607153 4.229167 4.913892 6.234354 5.539752 4.300461 5.686129 1.101653 2.229103 6.435882 5.572450 3.981188 4.621744 5.754957 4.306276 6.651185 7.180581 5.533054 6.324768 5.955485 6.677212 1.808006 0.000000 2.990405 2.104216 5.839353 4.179195 4.371319 3.091509 5.061897 3.845476 5.539826 5.537788 4.631433 4.564892 6.475977 2.218828 1.105325 6.045560 4.628023 3.440970 4.726224 6.203209 5.334598 6.290852 6.225757 4.159702 5.424635 7.100937 7.230569 3.071965 2.430539 0.000000 3.271069 2.101883 4.747164 2.708032 3.854839 3.178945 4.515186 4.432059 5.169699 5.455658 5.033031 3.474701 5.716905 2.211609 1.101740 5.288239 3.938348 4.466515 5.275327 5.998252 5.179644 6.253038 6.087740 4.576072 6.033064 6.389538 6.398317 2.392091 2.904786 1.816598 0.000000 C11H16O4 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 0 196.11529999999993 AuxInfo=1/0/N:10,11,7,8,9,13,14,15,12,5,6,4,3,1,2/E:(7,8)(14,15)/CRV:9.3,12.1/rA:31OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s6;s5;s7;s8s10;s3s4s5;s3s9;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7626844 0.7033850 0.4924126 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= 7503 NPrTT= 38038 LenC2= 7188 LenP2D= 24746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.450433072604 -728.540412597895 -0.089979525291 -728.591774138959 -0.051361541064 -728.140482776205 0.451291362754 -728.702438898101 -0.561956121896 -728.737995708105 -0.035556810004 -728.740118280885 -0.002122572781 -728.740189545522 -0.000071264637 -728.740204684730 -0.000015139208 -728.740339041815 -0.000134357085 -728.740339497543 -0.000000455728 -728.740339293406 0.000000204137 -728.740339571930 -0.000000278524 -728.740339586765 -0.000000014835 -728.740339587327 -0.000000000562 -728.740339587433 -0.000000000106 -728.740339587431 0.000000000002 -728.740339587 17 7.253012765676e+02 -3.984252594656e+03 1.389847096861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 1.20D+02 4.42D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 4.34D+01 2.53D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 9.76D-02 4.29D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 5.44D-05 4.74D-04. 54 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 5.86D-09 5.71D-06. 4 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 3.44D-13 5.75D-08. 2 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 2.43D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.509 -4.782 129.597 -6.583 3.157 105.621 199.307 -12.555 206.930 -22.481 17.246 196.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1881.600S 2018-02-27T14:59:00.000+01:00 -18.80226 -18.77532 -18.76662 -18.75811 -10.02396 -10.00880 -9.96341 -9.94995 -9.94699 -9.93727 -9.91421 -9.90587 -9.90085 -9.89766 -9.89533 -1.00424 -0.98423 -0.93708 -0.89755 -0.77656 -0.71889 -0.70053 -0.67767 -0.64575 -0.59838 -0.57516 -0.55587 -0.54974 -0.50464 -0.48691 -0.46026 -0.45523 -0.44702 -0.42691 -0.41488 -0.40732 -0.39878 -0.38948 -0.38625 -0.37522 -0.36479 -0.35401 -0.35232 -0.34777 -0.33956 -0.32801 -0.31148 -0.30572 -0.30477 -0.29210 -0.28645 -0.27572 -0.27111 -0.25050 -0.22418 -0.21936 -0.20362 -0.04826 0.02825 0.04019 0.05748 0.07482 0.08418 0.08938 0.10035 0.10892 0.11114 0.11337 0.11777 0.12329 0.13574 0.14007 0.14484 0.15007 0.15794 0.16355 0.17090 0.17878 0.18470 0.19628 0.19844 0.20214 0.20368 0.21111 0.21699 0.22650 0.23757 0.24199 0.25228 0.25723 0.26313 0.27092 0.27884 0.29303 0.29906 0.30861 0.31344 0.31982 0.32449 0.33005 0.33604 0.35035 0.36830 0.37448 0.38025 0.38701 0.41043 0.41681 0.42330 0.44296 0.45528 0.46349 0.46705 0.48382 0.49611 0.50388 0.52095 0.54774 0.55656 0.57434 0.58771 0.63085 0.66505 0.68864 0.75425 0.77004 0.78103 0.79788 0.82893 0.84429 0.86664 0.89058 0.90052 0.90898 0.92291 0.92448 0.94740 0.95885 0.97418 0.98316 0.99468 1.03229 1.03864 1.07039 1.07801 1.08193 1.10588 1.12423 1.12974 1.14286 1.15713 1.16416 1.18414 1.18956 1.19598 1.22241 1.24108 1.24182 1.32256 1.36830 1.38960 1.44733 1.46243 1.69543 1.76306 1.80851 1.84402 22.38701 22.48806 22.51359 22.53779 22.58126 22.58769 22.61011 22.65071 22.66906 22.68809 22.70295 41.50413 41.57054 41.57969 41.60808 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 O 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 -0.290589 -0.289936 -0.198422 -0.221887 0.202795 0.219087 -0.467459 -0.460464 -0.534941 -0.413376 -0.387189 0.169991 -0.329887 -0.352402 -0.292422 0.207178 0.257400 0.228965 0.220467 0.234454 0.271958 0.192909 0.213265 0.227465 0.205717 0.236681 0.221266 0.243446 0.230107 0.211233 0.244588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.290589 -0.289936 -0.198422 -0.221887 0.202795 0.219087 -0.002881 -0.011032 -0.028530 -0.007201 0.045993 0.169991 0.128060 0.121151 0.163400 0.00000 1.79855372e-01 1.04016304e+00 9.17052584e-01 1.25509391e+02 -4.78187801e+00 1.29597197e+02 -6.58265468e+00 3.15712688e+00 1.05621166e+02 -22.0562 -17.3127 -0.0011 -0.0010 -0.0009 8.3090 47.8712 73.4381 98.0080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.8265 73.3284 97.9916 137.6062 157.0320 179.3723 187.0960 213.0296 245.1328 273.9159 307.1987 329.6202 352.2446 395.3065 445.3862 506.8140 524.8279 572.7143 643.7328 656.9122 665.0479 674.7526 699.9561 775.8173 796.2624 819.5202 842.9342 853.2165 859.0769 914.6411 917.6311 920.5021 943.2516 960.4929 974.5763 991.8965 994.4604 1004.8649 1030.7620 1049.3140 1087.2442 1102.1325 1105.1572 1131.2846 1141.4453 1165.5915 1173.0899 1180.4974 1181.6929 1197.2671 1221.5404 1228.5172 1260.7800 1274.7795 1320.3083 1324.2506 1326.5429 1328.3421 1337.0834 1338.0566 1340.2555 1349.6256 1455.1350 1455.9026 1466.3917 1469.2809 1477.5129 1480.1288 1488.0393 1491.4116 1683.4798 2973.1387 2988.4372 2995.1381 3002.6775 3007.5828 3019.8155 3025.0189 3028.1010 3032.9706 3051.9359 3058.8083 3073.3857 3085.1962 3090.7561 3104.6437 3107.2186 4.0237 2.9432 3.6623 4.0493 3.5700 2.6990 2.8151 4.0525 6.3481 2.3455 2.8022 3.5402 2.1151 5.3346 2.8672 3.2683 2.8680 3.7412 6.2474 3.4330 3.4336 6.3687 6.8254 2.4836 2.0824 2.1718 1.9493 1.8771 1.9184 3.8813 3.6807 1.7372 2.4907 3.2236 4.8729 2.9217 3.6278 1.9473 2.2770 3.2488 1.5923 1.9443 2.6153 2.2344 2.1540 1.5058 1.7386 1.2545 1.7748 1.2319 1.5486 1.6186 1.3498 1.3380 1.3612 1.3433 1.2757 1.3117 1.4197 1.3935 1.3451 1.4742 1.0820 1.0919 1.0817 1.0884 1.0878 1.0864 1.0889 1.0910 12.2101 1.0626 1.0624 1.0609 1.0636 1.0616 1.0613 1.0628 1.0595 1.0961 1.1014 1.1011 1.1016 1.1036 1.1015 1.1095 1.1064 0.0054 0.0093 0.0207 0.0452 0.0519 0.0512 0.0581 0.1084 0.2247 0.1037 0.1558 0.2266 0.1546 0.4912 0.3351 0.4946 0.4654 0.7230 1.5253 0.8728 0.8948 1.7084 1.9702 0.8807 0.7779 0.8594 0.8160 0.8051 0.8342 1.9130 1.8261 0.8673 1.3056 1.7522 2.7269 1.6936 2.1138 1.1585 1.4254 2.1076 1.1090 1.3915 1.8820 1.6848 1.6535 1.2053 1.4097 1.0300 1.4602 1.0404 1.3614 1.4393 1.2642 1.2810 1.3980 1.3879 1.3226 1.3636 1.4954 1.4700 1.4236 1.5821 1.3498 1.3637 1.3704 1.3844 1.3991 1.4023 1.4205 1.4298 20.3885 5.5339 5.5901 5.6074 5.6499 5.6576 5.7021 5.7302 5.7240 5.9405 6.0441 6.0701 6.1307 6.1892 6.1996 6.3010 6.2934 5.4617 5.5418 2.9651 0.9200 1.8483 2.8868 6.4606 0.5547 0.3745 2.2307 4.8532 1.4305 1.3821 8.9542 3.9998 5.7079 3.9190 10.0149 5.6004 0.4528 4.5694 1.4447 3.7585 15.6640 1.5471 8.6330 11.0984 8.3082 6.9260 110.1397 8.1604 12.7950 11.2960 47.9055 34.0463 26.1447 16.7295 9.5783 8.3894 118.1202 3.2103 57.4997 99.8969 1.6098 11.7248 40.8509 15.9597 25.1653 6.2192 1.4889 12.5203 9.4687 11.4982 6.6169 7.5387 1.3240 0.9662 1.5396 1.2376 3.1816 1.4624 3.9392 3.5457 25.2053 6.3009 7.6762 3.9806 11.9522 4.9556 12.6442 245.6638 29.3559 33.4002 34.0371 18.9423 73.0606 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