Gaussian 09 GINC-KIMIK2033 CBGUSER 000284596 EM64L-G09RevD.01 29-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 208.12599999999992 0 1 AuxInfo=1/0/N:14,15,13,8,9,12,5,16,6,11,10,7,3,4,2,1/E:(1,2)/CRV:8.3,10.3,14.1,15.1/rA:34OO1OO1CCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s1s2s6;s7;s7;s10;s10;s3s4s12;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15303.inp" -scrdir="/scratch/" chk=000284596.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 000284596 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 10 11 11 16 34 16 6 8 10 17 7 11 18 9 12 13 9 19 20 21 22 14 15 16 23 24 25 26 27 28 29 30 31 32 33 1.4854 1.3838 1.2035 1.3791 0.9939 1.2097 1.5516 1.5455 1.5583 1.1097 1.5559 1.5219 1.1156 1.5515 1.5414 1.5353 1.5399 1.1063 1.1035 1.1013 1.1047 1.5174 1.5254 1.4957 1.1117 1.1211 1.1003 1.0953 1.0947 1.0948 1.1004 1.1005 1.1001 1.0967 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 16 6 6 6 8 8 10 5 5 5 7 7 11 6 6 6 9 9 12 5 5 5 9 9 19 7 7 7 8 8 21 1 1 1 5 5 14 1 1 2 7 7 7 16 16 23 7 7 7 25 25 26 10 10 10 28 28 29 10 10 10 31 31 32 3 3 4 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 34 8 10 17 10 17 17 7 11 18 11 18 18 9 12 13 12 13 13 9 19 20 19 20 20 8 21 22 21 22 22 5 14 15 14 15 15 2 6 6 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 12 12 111.6127 112.6747 105.8215 104.3039 111.2104 116.2924 109.3809 109.6657 105.9831 103.5994 113.396 115.4906 110.1571 108.19 103.1942 112.7494 109.5812 111.3639 110.2062 109.5919 107.599 112.0623 110.1193 110.2308 110.8432 106.0241 106.0448 111.8509 110.8545 111.6968 110.3543 106.1169 104.348 104.5874 105.6326 117.0426 111.7599 112.1958 118.5362 110.1437 131.3201 113.2344 110.4035 110.9781 109.793 107.6786 104.3484 111.5381 111.6782 111.7248 107.0646 107.2665 107.3 111.9638 111.728 110.4758 108.2859 107.946 106.1975 110.5003 112.1348 112.1057 106.1168 107.6079 108.0896 119.2478 109.2446 131.5032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 11 11 11 10 10 34 34 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 8 8 8 17 17 17 5 5 5 11 11 11 18 18 18 5 5 7 7 18 18 6 6 6 12 12 12 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 9 9 9 12 12 12 5 5 5 19 19 19 20 20 20 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 14 14 14 7 7 23 23 24 24 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 11 11 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 5 14 15 2 6 4 12 7 11 18 7 11 18 7 11 18 9 19 20 9 19 20 9 19 20 1 14 15 1 14 15 1 14 15 9 12 13 9 12 13 9 12 13 1 2 1 2 1 2 8 21 22 8 21 22 8 21 22 16 23 24 16 23 24 16 23 24 25 26 27 25 26 27 25 26 27 7 21 22 7 21 22 7 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 -13.9136 -137.383 104.051 178.5942 -1.3725 -3.8116 176.8668 -22.2934 99.7035 -143.2566 -145.4805 -23.4837 93.5563 96.3888 -141.6143 -24.5744 2.4578 -118.8747 123.3711 117.6991 -3.6334 -121.3876 -117.4308 121.2367 3.4825 22.9494 137.9386 -90.7278 -93.1419 21.8473 153.1809 142.1334 -102.8774 28.4562 33.2151 153.4825 -84.1679 -80.8344 39.433 161.7826 156.2494 -83.4831 38.8665 16.0722 -163.8888 131.4882 -48.4728 -104.5596 75.4794 -31.5598 -153.5506 88.2323 -152.7713 85.238 -32.9792 85.3823 -36.6084 -154.8256 64.6341 -171.802 -56.6009 -179.9113 -56.3474 58.8537 -57.7094 65.8545 -178.9444 -60.1101 59.6505 179.84 -173.0069 -53.2463 66.9432 64.1027 -176.1367 -55.9472 18.3331 140.4221 -101.7854 140.8037 -97.1073 20.6853 -102.1246 19.9645 137.757 -172.3117 66.0264 -51.9652 72.832 -48.8299 -166.8214 -58.3009 -179.9627 62.0457 52.7754 -65.3907 172.8047 165.653 47.4869 -74.3176 -60.5922 -178.7584 59.4371 169.115 -10.0947 45.2166 -133.9931 -67.8087 112.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8246 LenP2D= 27766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.30D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00189 0.00299 0.00381 0.00431 0.00529 0.00670 0.01007 0.01924 0.01982 0.02372 0.02797 0.03658 0.03799 0.03891 0.04176 0.04434 0.04468 0.04701 0.04884 0.04983 0.05079 0.05394 0.05447 0.05467 0.05510 0.05572 0.05619 0.05639 0.05702 0.05772 0.05998 0.06866 0.06994 0.07107 0.07403 0.08061 0.09223 0.09873 0.10010 0.10569 0.12293 0.13626 0.14145 0.15157 0.15710 0.15878 0.15989 0.16006 0.16008 0.16018 0.16061 0.16077 0.16157 0.16830 0.18037 0.20293 0.23161 0.24295 0.24531 0.25009 0.25395 0.25858 0.26833 0.27202 0.27889 0.28522 0.29114 0.29191 0.30235 0.30609 0.31116 0.31505 0.32053 0.32432 0.32649 0.32819 0.33020 0.33291 0.33350 0.33464 0.33610 0.33665 0.33728 0.33790 0.34116 0.34243 0.34273 0.34413 0.34450 0.34637 0.45711 0.48326 0.49031 0.88808 1.01262 RFO step: Lambda=-3.67714274D-08. 1 2 0.00039444 0.00000016 0.00000015 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.87305 2.65506 2.35480 2.64735 1.88175 2.36653 2.95079 2.96193 2.96187 2.08596 2.96431 2.91049 2.08697 2.94557 2.92343 2.93597 2.93751 2.08275 2.08716 2.08845 2.09388 2.89537 2.91395 2.86633 2.09329 2.08768 2.08472 2.08718 2.09068 2.08847 2.08320 2.08567 2.08469 2.08734 2.08885 1.92376 1.90190 1.83585 1.81412 1.94744 2.06202 1.91881 1.88305 1.85102 1.81528 1.99825 2.00312 1.92168 1.87573 1.76627 2.00698 1.90171 1.94061 1.92558 1.91750 1.85677 1.96546 1.91306 1.94476 1.92584 1.85874 1.83263 1.95608 1.91064 1.96323 1.92592 1.87554 1.81209 1.84982 1.86151 2.04394 1.93671 1.94359 2.11454 1.92239 2.24625 2.00716 1.91510 1.94090 1.88201 1.85352 1.85806 1.93162 1.94771 1.92430 1.88650 1.89281 1.87908 1.92793 1.94615 1.91949 1.89753 1.89192 1.87933 1.92103 1.94484 1.92487 1.88760 1.89416 1.89008 2.11848 1.92812 2.23658 -0.36617 -2.52975 1.68064 -3.05218 0.09166 -0.05211 3.08787 -0.37195 1.74704 -2.49447 -2.55047 -0.43147 1.61020 1.70792 -2.45627 -0.41460 -0.05956 -2.19480 2.02266 1.95388 -0.18136 -2.24708 -2.15845 1.98949 -0.07623 0.48377 2.51531 -1.50993 -1.54142 0.49013 2.74808 2.55334 -1.69829 0.55965 0.65216 2.74519 -1.37698 -1.34131 0.75172 2.91273 2.82305 -1.36710 0.79390 0.22290 -2.91623 2.23714 -0.90199 -1.90231 1.24175 -0.68488 -2.82129 1.38266 -2.82453 1.32225 -0.75699 1.32661 -0.80980 -2.88903 1.02161 -3.13669 -1.08566 3.01544 -1.14285 0.90817 -1.13102 0.99387 3.04490 -1.12770 0.97396 3.06133 -3.05211 -0.95045 1.13692 1.08547 -3.09606 -1.00868 0.47115 2.60292 -1.58605 2.61943 -1.53198 0.56223 -1.60270 0.52907 2.62328 3.01034 0.89827 -1.18523 0.99956 -1.11251 3.08717 -1.25512 2.91599 0.83249 0.93247 -1.16156 3.02191 2.89496 0.80092 -1.29879 -1.07804 3.11111 1.01140 3.08016 -0.06318 0.93744 -2.20590 -1.04857 2.09128 0.00006 -0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00002 -0.00004 -0.00009 -0.00002 0.00001 0.00008 0.00008 -0.00017 -0.00001 -0.00004 0.00010 -0.00003 0.00000 0.00006 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00003 -0.00007 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00007 -0.00007 0.00008 0.00004 -0.00013 -0.00009 0.00017 0.00003 -0.00006 0.00001 -0.00012 0.00005 0.00008 0.00004 -0.00001 0.00004 0.00005 0.00001 -0.00011 0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00003 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0.00008 0.00012 0.00010 0.00002 0.00007 0.00003 0.00007 0.00012 0.00009 0.00004 0.00009 0.00005 0.00036 0.00037 0.00037 0.00032 0.00032 0.00032 0.00034 0.00035 0.00035 -0.00008 -0.00025 -0.00006 -0.00023 -0.00003 -0.00020 0.00012 -0.00003 0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00003 -0.00007 0.00000 0.00005 0.00005 -0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00008 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00013 0.00012 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00008 -0.00007 0.00000 0.00003 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00012 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00011 -0.00008 0.00010 0.00000 0.00004 0.00001 0.00007 -0.00008 0.00011 -0.00006 -0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00007 -0.00005 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00006 0.00002 0.00002 -0.00001 -0.00008 0.00010 -0.00001 -0.00031 -0.00039 -0.00034 0.00045 0.00034 -0.00010 0.00004 0.00015 0.00004 0.00011 0.00014 0.00003 0.00010 0.00017 0.00006 0.00013 -0.00015 -0.00026 -0.00024 -0.00013 -0.00024 -0.00022 -0.00014 -0.00025 -0.00023 0.00017 0.00011 0.00026 0.00013 0.00007 0.00022 0.00013 0.00007 0.00022 -0.00009 -0.00011 -0.00008 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00023 -0.00035 -0.00030 -0.00042 -0.00033 -0.00045 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00002 -0.00026 -0.00021 -0.00030 -0.00025 -0.00020 -0.00029 -0.00030 -0.00026 -0.00034 -0.00013 -0.00014 -0.00015 -0.00014 -0.00015 -0.00016 -0.00008 -0.00009 -0.00010 0.00011 0.00010 0.00009 0.00013 0.00012 0.00011 0.00020 0.00020 0.00018 0.00062 0.00062 0.00058 0.00061 0.00061 0.00057 0.00048 0.00048 0.00044 0.00013 0.00008 0.00014 0.00010 0.00006 0.00012 0.00028 0.00024 0.00030 0.00024 0.00039 0.00024 0.00039 0.00026 0.00041 0.00025 -0.00006 -0.00004 -0.00013 0.00000 0.00003 0.00007 0.00011 -0.00024 -0.00001 0.00001 0.00016 -0.00004 -0.00001 0.00009 0.00002 -0.00008 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00017 0.00019 -0.00003 0.00007 0.00001 -0.00014 -0.00008 0.00017 0.00002 -0.00008 0.00009 -0.00019 0.00004 0.00011 0.00005 0.00002 0.00006 0.00001 -0.00001 -0.00011 0.00001 0.00001 -0.00006 0.00010 -0.00005 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00009 -0.00006 0.00012 0.00003 0.00001 0.00003 0.00009 -0.00012 0.00013 -0.00010 -0.00004 0.00004 0.00004 -0.00007 0.00000 0.00004 0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00012 0.00002 -0.00008 -0.00001 -0.00001 0.00008 0.00002 -0.00005 -0.00002 0.00000 -0.00003 -0.00003 0.00008 -0.00004 -0.00075 -0.00082 -0.00076 0.00072 0.00087 0.00001 -0.00001 0.00027 0.00002 0.00014 0.00040 0.00015 0.00028 0.00016 -0.00009 0.00004 -0.00027 -0.00041 -0.00037 -0.00028 -0.00042 -0.00037 -0.00023 -0.00037 -0.00032 0.00035 0.00027 0.00043 0.00041 0.00033 0.00049 0.00047 0.00040 0.00055 -0.00014 -0.00008 -0.00017 0.00005 0.00011 0.00002 0.00000 0.00006 -0.00003 -0.00066 -0.00050 -0.00079 -0.00063 -0.00078 -0.00062 -0.00004 -0.00004 -0.00003 -0.00010 -0.00010 -0.00009 0.00004 0.00004 0.00005 -0.00004 0.00002 -0.00015 0.00004 0.00011 -0.00007 -0.00004 0.00002 -0.00016 0.00004 0.00002 0.00005 -0.00003 -0.00005 -0.00002 0.00003 0.00001 0.00004 0.00018 0.00021 0.00018 0.00026 0.00029 0.00026 0.00028 0.00031 0.00028 0.00064 0.00069 0.00061 0.00069 0.00073 0.00066 0.00052 0.00057 0.00049 0.00049 0.00045 0.00051 0.00042 0.00038 0.00044 0.00062 0.00058 0.00064 0.00016 0.00015 0.00018 0.00016 0.00022 0.00021 2.87330 2.65500 2.35476 2.64722 1.88174 2.36656 2.95086 2.96204 2.96163 2.08596 2.96432 2.91065 2.08693 2.94557 2.92352 2.93599 2.93744 2.08276 2.08716 2.08846 2.09388 2.89527 2.91393 2.86636 2.09329 2.08767 2.08473 2.08719 2.09069 2.08849 2.08321 2.08566 2.08470 2.08735 2.08886 1.92359 1.90209 1.83583 1.81419 1.94745 2.06188 1.91873 1.88321 1.85104 1.81520 1.99834 2.00293 1.92173 1.87584 1.76632 2.00700 1.90177 1.94062 1.92556 1.91738 1.85678 1.96547 1.91299 1.94486 1.92579 1.85873 1.83262 1.95611 1.91064 1.96322 1.92593 1.87552 1.81205 1.84973 1.86144 2.04406 1.93674 1.94360 2.11457 1.92248 2.24613 2.00729 1.91500 1.94085 1.88205 1.85356 1.85799 1.93162 1.94775 1.92431 1.88646 1.89280 1.87908 1.92789 1.94627 1.91951 1.89745 1.89191 1.87932 1.92111 1.94485 1.92482 1.88758 1.89416 1.89005 2.11845 1.92820 2.23654 -0.36692 -2.53057 1.67989 -3.05145 0.09253 -0.05210 3.08787 -0.37169 1.74705 -2.49433 -2.55006 -0.43132 1.61048 1.70808 -2.45636 -0.41456 -0.05983 -2.19521 2.02230 1.95360 -0.18178 -2.24745 -2.15868 1.98912 -0.07655 0.48411 2.51559 -1.50950 -1.54101 0.49047 2.74856 2.55381 -1.69790 0.56020 0.65202 2.74511 -1.37716 -1.34126 0.75183 2.91275 2.82306 -1.36704 0.79388 0.22224 -2.91673 2.23635 -0.90262 -1.90308 1.24113 -0.68491 -2.82132 1.38263 -2.82463 1.32215 -0.75708 1.32666 -0.80975 -2.88898 1.02157 -3.13666 -1.08581 3.01549 -1.14275 0.90810 -1.13106 0.99389 3.04474 -1.12766 0.97398 3.06138 -3.05214 -0.95051 1.13690 1.08550 -3.09605 -1.00864 0.47134 2.60314 -1.58586 2.61970 -1.53169 0.56249 -1.60242 0.52938 2.62356 3.01098 0.89895 -1.18462 1.00025 -1.11178 3.08783 -1.25460 2.91656 0.83298 0.93296 -1.16111 3.02242 2.89538 0.80131 -1.29834 -1.07742 3.11169 1.01204 3.08032 -0.06304 0.93761 -2.20574 -1.04834 2.09148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.002134 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.392485e-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 R34 R35 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 10 11 11 16 34 16 6 8 10 17 7 11 18 9 12 13 9 19 20 21 22 14 15 16 23 24 25 26 27 28 29 30 31 32 33 1.5204 1.405 1.2461 1.4009 0.9958 1.2523 1.5615 1.5674 1.5674 1.1038 1.5686 1.5402 1.1044 1.5587 1.547 1.5537 1.5545 1.1021 1.1045 1.1052 1.108 1.5322 1.542 1.5168 1.1077 1.1048 1.1032 1.1045 1.1063 1.1052 1.1024 1.1037 1.1032 1.1046 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 16 6 6 6 8 8 10 5 5 5 7 7 11 6 6 6 9 9 12 5 5 5 9 9 19 7 7 7 8 8 21 1 1 1 5 5 14 1 1 2 7 7 7 16 16 23 7 7 7 25 25 26 10 10 10 28 28 29 10 10 10 31 31 32 3 3 4 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 34 8 10 17 10 17 17 7 11 18 11 18 18 9 12 13 12 13 13 9 19 20 19 20 20 8 21 22 21 22 22 5 14 15 14 15 15 2 6 6 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 12 12 110.2234 108.9708 105.1866 103.9412 111.5801 118.1452 109.9397 107.8906 106.0558 104.0078 114.4914 114.7704 110.1043 107.4712 101.2001 114.9913 108.96 111.1888 110.3275 109.8644 106.385 112.6127 109.61 111.4263 110.3427 106.4978 105.0019 112.0749 109.4718 112.4848 110.3472 107.4606 103.8253 105.9869 106.6564 117.1093 110.9652 111.3594 121.1543 110.145 128.7006 115.002 109.7274 111.2051 107.8313 106.1991 106.4591 110.6735 111.5955 110.2541 108.0886 108.45 107.6636 110.4621 111.5064 109.9789 108.7205 108.399 107.6775 110.067 111.431 110.2871 108.1516 108.5275 108.2933 121.3799 110.4733 128.1467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 11 10 10 34 34 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 8 8 8 17 17 17 5 5 5 11 11 11 18 18 18 5 5 7 7 18 18 6 6 6 12 12 12 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 9 9 9 12 12 12 5 5 5 19 19 19 20 20 20 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 14 14 14 7 7 23 23 24 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 10 10 10 11 11 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 5 14 15 2 6 4 12 7 11 18 7 11 18 7 11 18 9 19 20 9 19 20 9 19 20 1 14 15 1 14 15 1 14 15 9 12 13 9 12 13 9 12 13 1 2 1 2 1 2 8 21 22 8 21 22 8 21 22 16 23 24 16 23 24 16 23 24 25 26 27 25 26 27 25 26 27 7 21 22 7 21 22 7 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 -20.98 -144.9438 96.2937 -174.8769 5.2516 -2.9856 176.9221 -21.3114 100.098 -142.9228 -146.131 -24.7215 92.2577 97.8565 -140.7341 -23.7548 -3.4125 -125.7529 115.8899 111.9493 -10.391 -128.7482 -123.6701 113.9895 -4.3677 27.7177 144.1169 -86.5126 -88.3166 28.0826 157.4531 146.2957 -97.3051 32.0654 37.3663 157.288 -78.8954 -76.8514 43.0703 166.887 161.749 -78.3293 45.4874 12.7715 -167.0875 128.1787 -51.6803 -108.9942 71.1468 -39.2405 -161.6478 79.2208 -161.8335 75.7593 -43.3722 76.0093 -46.3979 -165.5294 58.5339 -179.7189 -62.2038 172.7721 -65.4807 52.0344 -64.8026 56.9446 174.4597 -64.6124 55.8036 175.4013 -174.8729 -54.4569 65.1409 62.1929 -177.3911 -57.7933 26.9952 149.1366 -90.8739 150.0825 -87.7761 32.2134 -91.828 30.3133 150.3029 172.4797 51.4669 -67.9089 57.2707 -63.7422 176.882 -71.9132 167.074 47.6981 53.4268 -66.5526 173.143 165.8689 45.8895 -74.4149 -61.7674 178.2532 57.9488 176.48 -3.6202 53.7112 -126.3889 -60.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:14,15,13,8,9,12,5,16,6,11,10,7,3,4,2,1/E:(1,2)/CRV:8.3,10.3,14.1,15.1/rA:34OO1OO1CCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s1s2s6;s7;s7;s10;s10;s3s4s12;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.225881 0.000000 5.889002 3.943799 0.000000 4.914201 3.494842 2.234995 0.000000 2.404556 3.591715 5.897258 4.596817 0.000000 2.383599 2.486639 4.420147 3.111541 1.551610 0.000000 3.632616 3.165934 3.723997 2.956566 2.481465 1.555864 0.000000 3.320663 4.249485 6.113421 5.260730 1.545544 2.470594 2.469677 0.000000 3.777838 3.839685 4.892393 4.484038 2.489844 2.435136 1.551514 1.539934 0.000000 1.485399 3.496230 6.690036 5.433112 1.558292 2.455708 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85921 0.95364 0.90043 1.03436 1.18269 1.20586 0.17157 0.38082 0.39671 1.13243 0.85921 0.97281 0.83481 1.23254 1.10950 1.07428 0.35613 0.30371 0.31761 1.13231 0.85942 0.94972 0.88139 1.06353 1.17963 1.22313 0.28289 0.41193 0.43549 1.13243 0.85924 0.97096 0.83749 1.24320 1.10021 1.07399 0.42997 0.35803 0.21923 1.17432 0.81400 0.71965 0.61353 0.84769 0.86640 0.91242 0.03125 0.05477 0.19624 1.17427 0.81397 0.71918 0.65137 0.87741 0.86641 0.90478 0.07579 0.07785 0.22086 1.17438 0.81395 0.72636 0.49208 0.86156 0.84692 0.86414 -0.04990 -0.03242 -0.10564 1.17425 0.81416 0.72070 0.63441 0.88785 0.89251 0.89379 0.11952 0.16600 0.16398 1.17429 0.81413 0.72206 0.65521 0.85723 0.90996 0.89962 0.09809 0.24281 0.16783 1.17451 0.81384 0.75217 0.46342 0.85913 0.79876 0.84390 -0.04333 0.01989 -0.00846 1.17456 0.81382 0.80366 0.24832 0.80799 0.85766 0.81187 0.05960 0.13874 0.13529 1.17420 0.81409 0.72070 0.69987 0.89087 0.90707 0.90413 0.14912 0.18021 0.18445 1.17420 0.81422 0.72224 0.72632 0.91921 0.91546 0.89663 0.22517 0.22202 0.19213 1.17419 0.81424 0.72608 0.69707 0.89598 0.93309 0.90674 0.17575 0.22451 0.19249 1.17420 0.81423 0.72704 0.68880 0.92652 0.91805 0.88916 0.22588 0.21726 0.16377 1.17462 0.81388 0.81162 0.20779 0.80630 0.79442 0.85388 0.09265 0.14751 0.10052 0.51617 0.21891 0.50367 0.17367 0.51542 0.27268 0.51762 0.24752 0.51664 0.25463 0.51616 0.25653 0.50443 0.23356 0.49511 0.20487 0.50984 0.22683 0.51729 0.25606 0.51527 0.26549 0.51289 0.27066 0.51369 0.26402 0.50892 0.24700 0.50967 0.24890 0.51420 0.24940 0.51330 0.26938 0.47285 0.15397 1.6009 3.9806 1.4979 4.5444 -85.4579 -99.2666 -98.8170 2.4823 3.0053 -4.1074 9.0559 -4.7528 -4.3031 2.4823 3.0053 -4.1074 -29.0074 -11.3531 -21.0684 -15.2845 -26.7080 2.9769 12.4404 1.1230 1.8718 -2.7492 -2694.8487 -1022.4223 -562.6255 129.6862 -82.3564 12.7636 -20.9274 -35.0543 -6.9867 -610.1698 -642.9529 -275.8921 -3.1528 -2.1661 -11.4156 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 0 208.12599999999992 AuxInfo=1/0/N:14,15,13,8,9,12,5,16,6,11,10,7,3,4,2,1/E:(1,2)/CRV:8.3,10.3,14.1,15.1/rA:34OO1OO1CCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s1s2s6;s7;s7;s10;s10;s3s4s12;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310478 0.000000 5.931985 3.888372 0.000000 4.958572 3.470500 2.314715 0.000000 2.430419 3.659039 5.965260 4.584975 0.000000 2.415910 2.514927 4.468442 3.100433 1.561489 0.000000 3.644225 3.180634 3.800058 2.974501 2.500757 1.568645 0.000000 3.331457 4.332264 6.196596 5.262037 1.567384 2.485403 2.469897 0.000000 3.673290 3.792648 4.958240 4.502011 2.499529 2.416638 1.558731 1.554464 0.000000 1.520355 3.582561 6.745057 5.419972 1.567353 2.464574 3.745041 2.689037 3.634702 0.000000 1.404997 1.246106 4.541063 3.623808 2.444302 1.540165 2.618636 3.288221 3.107194 2.400482 0.000000 4.326764 2.970149 2.397852 2.493092 3.891511 2.627618 1.547013 3.847391 2.562428 4.873984 3.046243 0.000000 4.884163 4.558939 4.341616 3.168824 3.136554 2.541291 1.553651 3.094090 2.554607 4.623567 3.938118 2.537812 0.000000 2.437650 4.670991 7.969651 6.848495 2.644379 3.805896 4.816565 3.077907 4.231699 1.532163 3.603058 5.953098 5.716734 0.000000 2.456254 4.276467 7.371540 5.701516 2.562002 3.214192 4.704463 3.978676 4.943385 1.541997 3.215644 5.799832 5.324254 2.538951 0.000000 4.909202 3.177240 1.400917 1.252312 4.660043 3.161932 2.584069 5.011966 3.941640 5.533229 3.509430 1.516795 3.113068 6.821655 6.122962 0.000000 3.318895 4.535635 6.522465 4.856838 1.103843 2.219151 3.084716 2.203458 3.269899 2.176705 3.337496 4.553951 3.196568 3.179944 2.579890 5.148686 0.000000 3.050078 2.901793 4.401697 2.550530 2.255590 1.104379 2.207090 3.410041 3.390067 3.031466 2.147810 3.036917 2.667464 4.513828 3.263124 3.045559 2.461179 0.000000 3.387422 4.711794 6.964069 6.188773 2.236035 3.295263 3.401392 1.102146 2.209705 2.763084 3.702385 4.617727 4.173382 2.579399 4.186549 5.860838 2.928466 4.282940 0.000000 4.331959 5.317141 6.771559 5.723172 2.199672 3.198679 2.987183 1.104476 2.197707 3.458443 4.259719 4.438043 3.058802 3.762994 4.532399 5.554215 2.315865 3.927039 1.768040 0.000000 4.768281 4.765071 5.278306 5.060663 3.434088 3.406019 2.223922 2.225252 1.105161 4.656457 4.182034 2.969832 2.726269 5.118647 5.954202 4.396553 4.029607 4.273145 2.770779 2.421579 0.000000 3.395298 3.373509 4.929419 4.826161 3.010236 2.800558 2.192906 2.200429 1.108035 3.731256 2.907435 2.677238 3.500180 4.172965 5.151596 4.103804 3.976643 3.854814 2.411419 3.069271 1.784372 0.000000 5.303715 4.005924 2.588424 3.198213 4.653364 3.570552 2.185673 4.296874 2.848415 5.764520 4.092127 1.107720 2.749016 6.728890 6.768765 2.134645 5.258909 3.994723 5.047255 4.723187 2.829579 3.018440 0.000000 3.977169 2.400201 2.611153 3.144347 4.128331 2.919781 2.202293 4.057694 2.762500 4.812693 2.767952 1.104753 3.509292 5.765341 5.844437 2.110947 4.977755 3.500700 4.609293 4.843311 3.289903 2.413404 1.772280 0.000000 5.236649 4.673236 4.037934 2.489788 3.680639 2.823010 2.200241 4.004702 3.518559 5.049298 4.176900 2.806434 1.103188 6.314185 5.481703 2.797214 3.601295 2.506196 5.094621 4.009091 3.784880 4.356845 3.121854 3.842212 0.000000 4.952033 5.120434 5.412751 4.031495 2.798804 2.764601 2.212889 2.748168 2.775629 4.350911 4.272782 3.512293 1.104490 5.332782 4.975460 4.132542 2.556754 2.900117 3.829491 2.402216 2.944645 3.840199 3.762652 4.376322 1.787051 0.000000 5.762768 5.283689 4.443919 3.754038 4.050263 3.511745 2.197251 3.643885 2.842416 5.555684 4.788549 2.765407 1.106341 6.520071 6.370114 3.455590 4.153248 3.729888 4.645514 3.473292 2.576464 3.760604 2.512717 3.762924 1.792633 1.784778 0.000000 3.416382 5.593794 8.649847 7.394461 2.896175 4.319253 5.230099 3.172482 4.574395 2.180100 4.445185 6.529641 5.879509 1.105169 2.891758 7.429275 3.103777 4.960207 2.664288 3.543872 5.326722 4.719409 7.228019 6.482939 6.515396 5.301196 6.649451 0.000000 2.620415 4.606322 7.815819 6.995118 2.959321 3.980136 4.706052 2.887052 3.837172 2.191160 3.663505 5.722904 5.750918 1.102381 3.496428 6.768296 3.714289 4.874415 2.106414 3.679668 4.643327 3.577895 6.397989 5.415209 6.474636 5.470935 6.419492 1.794069 0.000000 2.737031 5.025898 8.599799 7.482066 3.577027 4.568994 5.715663 4.159215 5.220832 2.172835 4.091189 6.740132 6.680222 1.103688 2.690432 7.503193 4.062296 5.174101 3.638603 4.863476 6.145483 5.042004 7.581800 6.451594 7.195711 6.334790 7.526267 1.791512 1.781091 0.000000 2.636059 4.497800 7.902223 6.345409 3.509146 4.015587 5.537402 4.839472 5.735611 2.182222 3.622677 6.481715 6.302136 2.802530 1.103172 6.748280 3.664326 4.072481 4.888079 5.488934 6.785889 5.771206 7.496948 6.375562 6.433157 6.029252 7.343364 3.313558 3.744086 2.502755 0.000000 2.767282 4.013643 6.752354 4.903574 2.717787 2.899861 4.430406 4.275036 5.015098 2.200570 3.061056 5.420925 4.921618 3.506342 1.104574 5.496248 2.611427 2.591783 4.724097 4.790684 6.021187 5.308853 6.424514 5.578886 4.869982 4.677423 6.015029 3.873099 4.356960 3.737009 1.787820 0.000000 3.430711 5.306521 8.201982 6.416515 2.929532 3.897926 5.269848 4.216148 5.409079 2.186682 4.181734 6.522775 5.651085 2.776263 1.105373 6.892586 2.581123 3.908650 4.393776 4.530391 6.323216 5.758535 7.420223 6.675119 5.836817 5.097543 6.674389 2.692087 3.834385 2.964585 1.792708 1.791204 0.000000 6.453783 4.362785 0.995777 2.380711 6.557935 5.017036 4.537829 6.955477 5.813140 7.275652 5.067298 3.265599 4.942468 8.582460 7.727360 1.964976 7.031852 4.752130 7.758169 7.513096 6.179720 5.824058 3.522325 3.504213 4.440868 5.984507 5.111503 9.270107 8.518721 9.155806 8.215228 7.002424 8.565004 0.000000 0.9585516 0.3751347 0.3292693 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= 193 193 194 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8233 LenP2D= 27679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.24D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.587107858626 -767.735625671978 -0.148517813351 -767.863431542978 -0.127805871001 -766.946292121330 0.917139421648 -767.922343857064 -0.976051735734 -768.013742727771 -0.091398870708 -768.020714292650 -0.006971564879 -768.020940219311 -0.000225926661 -768.020961262938 -0.000021043627 -768.020974158338 -0.000012895400 -768.021090588493 -0.000116430155 -768.021091283390 -0.000000694897 -768.021091084151 0.000000199240 -768.021091494620 -0.000000410469 -768.021091531399 -0.000000036779 -768.021091532069 -0.000000000670 -768.021091532127 -0.000000000058 -768.021091532208 -0.000000000081 -768.021091532221 -0.000000000013 -768.021091532 19 7.651541223011e+02 -4.257189891473e+03 1.492756630667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.29827836e-01 1.56608939e+00 5.89317132e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010108584 -0.004115106 -0.006691218 -0.048811825 -0.039793855 -0.031616051 -0.019690614 -0.002471912 -0.022084019 0.019936541 -0.018773200 0.063229232 0.002950906 0.003531422 0.008530296 -0.000715850 0.002849433 0.011051654 -0.004765012 -0.002513063 -0.005092600 0.006350774 0.010299915 -0.003384221 -0.003164455 0.000438545 -0.005307451 0.005289006 -0.000108664 0.005566500 0.029908026 0.025520322 0.023714385 0.008957795 0.006826910 -0.014429562 -0.000631085 -0.000133617 0.008897709 0.006877952 0.000714644 -0.006884341 0.004705617 -0.006639538 0.004091134 -0.018123442 0.011012318 -0.046463272 0.001012439 -0.003103851 -0.003436153 0.001597077 0.001127597 -0.006730889 -0.003243309 0.002562555 0.003305617 -0.000098890 0.000533822 0.000664048 -0.002515524 0.001704900 0.000506061 -0.000494389 -0.003142160 -0.001080485 -0.000471340 -0.002164880 0.004873779 -0.004366637 0.003552825 0.008880263 -0.000264835 -0.001869928 0.000692086 0.005748866 0.003693885 0.002477072 -0.004067566 0.005050988 -0.004521625 0.003167601 0.004653247 0.003856541 0.000940120 -0.001236889 -0.001064790 0.000690006 -0.003275288 0.001972043 0.002156731 -0.001381403 -0.002575384 -0.005803022 0.000553616 0.002667243 0.003429448 0.005535298 0.003275228 0.003400307 0.000561110 0.003111168 0.063229232 0.012977086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.036329997163 -768.036361180386 -0.000031183222 -768.036361278300 -0.000000097914 -768.036361334480 -0.000000056180 -768.036361394753 -0.000000060274 -768.036361405737 -0.000000010984 -768.036361405988 -0.000000000251 -768.036361405983 0.000000000004 -768.036361405999 -0.000000000015 -768.036361406 9 7.643537331866e+02 -4.232876239948e+03 1.481123846780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806111 -18.795321 -18.764627 -18.753361 -10.036731 -10.020113 -9.977837 -9.932154 -9.921324 -9.920602 -9.913643 -9.904508 -9.902067 -9.898189 -9.897689 -9.888244 -1.013596 -0.997693 -0.932915 -0.931033 -0.791242 -0.738108 -0.706149 -0.673744 -0.654210 -0.634998 -0.614322 -0.567995 -0.548789 -0.528045 -0.514473 -0.471340 -0.454778 -0.441940 -0.430657 -0.425415 -0.419285 -0.406333 -0.399962 -0.393525 -0.379138 -0.377837 -0.366900 -0.357982 -0.351203 -0.348733 -0.341587 -0.332958 -0.330667 -0.327261 -0.314830 -0.309278 -0.300435 -0.296517 -0.291505 -0.288345 -0.279083 -0.271556 -0.246188 -0.230180 -0.216687 -0.048038 -0.043509 0.040898 0.047449 0.062927 0.067348 0.083622 0.087650 0.096416 0.106229 0.112384 0.115248 0.118195 0.126340 0.130248 0.132952 0.146011 0.150857 0.154361 0.161343 0.162145 0.170194 0.174009 0.184626 0.186219 0.192493 0.195469 0.200948 0.213130 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29.116608 15.957863 15.956093 15.960740 15.959934 15.957371 15.955395 15.954680 15.957281 15.956914 15.955382 15.955394 15.955768 2.509143 2.457559 2.841982 2.724870 1.377914 1.544068 1.468706 1.465269 1.499248 1.372719 1.411427 1.712276 1.782973 1.519806 1.460472 1.394273 1.172810 1.522898 1.213526 1.200697 1.601018 1.550946 1.621319 1.400380 1.660776 1.333755 1.371477 1.277796 1.415971 1.358299 1.247330 1.847446 1.519553 1.291385 1.485713 1.493245 1.524394 1.424449 1.506320 1.499380 1.629645 2.362967 2.360996 2.411019 2.381142 2.244599 2.246922 1.637282 1.803322 1.289035 1.313588 1.336702 1.297471 1.239891 1.419883 1.119359 1.196217 1.279878 1.366759 1.473757 1.181002 1.432980 1.075973 1.367651 1.718783 1.267812 1.653283 1.220417 1.221988 1.413202 1.260353 1.639187 1.297162 1.578670 1.423236 1.556990 1.621158 1.452241 1.554347 1.603748 1.504013 1.466707 1.639702 1.556156 1.798293 1.933475 1.742910 2.161789 1.632969 1.489824 1.774184 1.584473 2.213902 2.218108 1.924270 2.274038 1.874293 2.468007 2.027389 2.193648 2.570820 2.209729 2.195158 1.701017 2.130159 2.605626 2.557826 2.374997 2.173707 2.151433 2.169822 2.428587 2.009105 1.926291 2.241890 2.315045 2.364667 2.326619 2.104307 2.321014 2.154675 2.662174 2.615634 2.472808 2.714964 2.699279 2.845159 2.806610 2.853880 2.991547 2.907221 2.851301 3.011861 3.022523 2.947628 2.880204 2.908929 2.946856 2.954127 2.797783 2.792058 2.734323 2.722224 2.901911 2.643209 2.647667 2.736698 2.809416 2.736240 2.913538 2.691856 2.848318 2.897516 2.886088 2.985552 2.817186 2.846422 2.956296 3.085736 3.167231 4.787987 5.151075 5.190720 5.447106 57.411856 57.400873 57.413169 57.408189 57.406188 57.398934 57.399019 57.391767 57.396749 57.393469 57.380905 57.381953 105.854185 105.847506 105.841073 105.838941 7.643537331865D+02 PT3576.500S 2018-03-29T16:59:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.217702 -0.193032 -0.419442 -0.224748 -0.230265 -0.381887 0.408581 -0.467183 -0.541221 0.326169 0.148492 -0.624707 -0.807604 -0.740137 -0.744917 0.196812 0.264925 0.322660 0.211898 0.234855 0.228723 0.227316 0.262013 0.300017 0.263330 0.226647 0.219235 0.216451 0.222292 0.244084 0.241436 0.236406 0.217321 0.373181 0.00000 -10.02011 -9.97784 -9.93215 -9.92132 -9.92060 -9.91364 -9.90451 -9.90207 -9.89819 -9.89769 -9.88824 -1.01360 -0.99769 -0.93292 -0.93103 -0.79124 -0.73811 -0.70615 -0.67374 -0.65421 -0.63500 -0.61432 -0.56799 -0.54879 -0.52804 -0.51447 -0.47134 -0.45478 -0.44194 -0.43066 -0.42542 -0.41928 -0.40633 -0.39996 -0.39353 -0.37914 -0.37784 -0.36690 -0.35798 -0.35120 -0.34873 -0.34159 -0.33296 -0.33067 -0.32726 -0.31483 -0.30928 -0.30044 -0.29652 -0.29150 -0.28835 -0.27908 -0.27156 -0.24619 -0.23018 -0.21669 -0.04804 -0.04351 0.04090 0.04745 0.06293 0.06735 0.08362 0.08765 0.09642 0.10623 0.11238 0.11525 0.11820 0.12634 0.13025 0.13295 0.14601 0.15086 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80611 -18.79532 -18.76463 -18.75336 -10.03673 -10.02011 -9.97784 -9.93215 -9.92132 -9.92060 -9.91364 -9.90451 -9.90207 -9.89819 -9.89769 -9.88824 -1.01360 -0.99769 -0.93292 -0.93103 -0.79124 -0.73811 -0.70615 -0.67374 -0.65421 -0.63500 -0.61432 -0.56799 -0.54879 -0.52804 -0.51447 -0.47134 -0.45478 -0.44194 -0.43066 -0.42542 -0.41928 -0.40633 -0.39996 -0.39353 -0.37914 -0.37784 -0.36690 -0.35798 -0.35120 -0.34873 -0.34159 -0.33296 -0.33067 -0.32726 -0.31483 -0.30928 -0.30044 -0.29652 -0.29150 -0.28835 -0.27908 -0.27156 -0.24619 -0.23018 -0.21669 -0.04804 -0.04351 0.04090 0.04745 0.06293 0.06735 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13247 0.85917 0.95658 0.91085 1.02117 1.19531 1.17817 0.18571 0.40023 0.38596 1.13252 0.85914 0.97620 0.85722 1.19605 1.09928 1.08353 0.35426 0.32095 0.34443 1.13237 0.85935 0.95428 0.89468 1.07965 1.15914 1.20478 0.31288 0.38773 0.42883 1.13252 0.85917 0.97407 0.86052 1.21602 1.11748 1.04654 0.43112 0.37930 0.23620 1.17434 0.81402 0.71903 0.62137 0.84443 0.85833 0.91104 0.02964 0.04376 0.17885 1.17430 0.81397 0.71909 0.66514 0.87180 0.86068 0.90311 0.07632 0.08535 0.21192 1.17441 0.81396 0.72517 0.50974 0.85318 0.84274 0.85937 -0.05842 -0.01787 -0.09145 1.17428 0.81417 0.72015 0.65194 0.88629 0.88464 0.88932 0.13560 0.15748 0.17192 1.17431 0.81414 0.72159 0.66023 0.85315 0.90937 0.89106 0.10227 0.25586 0.13960 1.17458 0.81382 0.75050 0.49149 0.85604 0.80243 0.81193 -0.03312 0.02554 -0.00080 1.17467 0.81384 0.80321 0.28026 0.79519 0.83711 0.79597 0.06004 0.13604 0.14708 1.17422 0.81409 0.72336 0.69071 0.88600 0.90142 0.90931 0.13735 0.16476 0.18897 1.17423 0.81424 0.72149 0.73025 0.91764 0.90410 0.89091 0.22703 0.21379 0.18645 1.17422 0.81426 0.72548 0.70568 0.88493 0.92503 0.91246 0.17683 0.21784 0.20121 1.17424 0.81425 0.72631 0.69631 0.92453 0.91071 0.88193 0.22717 0.20696 0.16382 1.17472 0.81391 0.81172 0.24293 0.78152 0.78971 0.83491 0.09967 0.15346 0.09551 0.51807 0.22874 0.50784 0.16769 0.51601 0.26052 0.51690 0.25139 0.51473 0.25564 0.51406 0.26381 0.50606 0.24221 0.50257 0.20167 0.50843 0.23197 0.51416 0.25948 0.51097 0.27878 0.50838 0.27758 0.50983 0.25749 0.50902 0.25590 0.50835 0.24976 0.51138 0.25134 0.50877 0.27763 0.47315 0.15079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.225619 -0.223586 -0.413702 -0.252939 -0.194807 -0.381696 0.389151 -0.485800 -0.521578 0.307590 0.156596 -0.590186 -0.780133 -0.737947 -0.726221 0.201949 0.253193 0.324477 0.223476 0.231712 0.229628 0.222128 0.251725 0.295761 0.259605 0.226360 0.210248 0.214040 0.232684 0.235080 0.241885 0.237279 0.213595 0.376052 0.00000 6.78079633e-01 1.59590973e+00 6.65174020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7235 4.0564 1.6907 4.7205 -85.1241 -98.8717 -99.9088 2.1385 3.4696 -4.6566 9.5108 -4.2368 -5.2740 2.1385 3.4696 -4.6566 -21.2083 -11.7180 -17.5703 -15.7211 -26.7828 6.5124 12.7012 2.8391 3.8297 -2.0072 -2763.2307 -1049.7942 -570.6350 112.4504 -81.2589 2.2647 -25.8345 -24.9430 -8.6260 -607.6253 -651.9784 -285.5181 -12.8395 -0.2925 -14.3682 0 -768.0363614 5.883E-9 2.255E-5 7.0710148,-3.1499513,-3.9210635,1.5899141,2.5795457,-3.4621012 C01 [X(C12H18O4)] 0.6780796 1.5959097 0.665174 @ -0.000031727 -0.000041212 -0.000056727 0.000020685 0.000012883 0.000028673 0.000041242 -0.000009109 0.000046557 0.000001597 -0.000016030 0.000003275 0.000031652 -0.000056533 0.000011578 -0.000022691 0.000002852 0.000060195 0.000028036 0.000009072 -0.000019406 -0.000017351 0.000011597 -0.000040924 0.000005119 -0.000009403 0.000014466 0.000016955 0.000104821 0.000062860 0.000041979 -0.000024915 -0.000039329 -0.000010551 -0.000011452 0.000012485 -0.000010499 -0.000003473 -0.000010586 -0.000026114 -0.000022829 0.000006927 -0.000004782 0.000002307 -0.000015316 -0.000043765 -0.000007978 -0.000051551 -0.000008491 0.000011030 -0.000002352 -0.000003474 0.000007254 -0.000007655 0.000007227 0.000003764 0.000004650 -0.000010323 0.000001848 0.000003244 -0.000005201 0.000001983 -0.000005361 -0.000000878 0.000001357 0.000000888 0.000005263 -0.000005152 -0.000008244 0.000005692 -0.000001015 -0.000001751 -0.000002273 -0.000002400 -0.000001596 -0.000004552 0.000000550 0.000001363 -0.000008700 -0.000001218 -0.000003660 0.000000753 0.000011156 0.000004380 0.000005752 0.000016065 -0.000003176 0.000002718 0.000009176 0.000001884 0.000007183 0.000004457 0.000007939 -0.000001352 0.000002483 0.000006850 -0.000002588 0.000013095 0.000002340 -0.000006542 -0.000015031 -0.000012919 208.12599999999992 AuxInfo=1/0/N:14,15,13,8,9,12,5,16,6,11,10,7,3,4,2,1/E:(1,2)/CRV:8.3,10.3,14.1,15.1/rA:34OO1OO1CCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s1s2s6;s7;s7;s10;s10;s3s4s12;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000284596 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:14,15,13,8,9,12,5,16,6,11,10,7,3,4,2,1/E:(1,2)/CRV:8.3,10.3,14.1,15.1/rA:34OO1OO1CCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s1s2s6;s7;s7;s10;s10;s3s4s12;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12271.inp" -scrdir="/scratch/" chk=000284596-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 000284596 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000430 0.000091 0.032957 0.010924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.169783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.3623176381 196 456 196 61 61 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:14,15,13,8,9,12,5,16,6,11,10,7,3,4,2,1/E:(1,2)/CRV:8.3,10.3,14.1,15.1/rA:34OO1OO1CCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s1s2s6;s7;s7;s10;s10;s3s4s12;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310477 0.000000 5.931985 3.888372 0.000000 4.958572 3.470499 2.314715 0.000000 2.430419 3.659039 5.965260 4.584975 0.000000 2.415911 2.514927 4.468442 3.100433 1.561489 0.000000 3.644225 3.180634 3.800058 2.974501 2.500757 1.568645 0.000000 3.331457 4.332264 6.196596 5.262038 1.567384 2.485403 2.469897 0.000000 3.673290 3.792647 4.958240 4.502011 2.499529 2.416637 1.558730 1.554465 0.000000 1.520356 3.582562 6.745057 5.419971 1.567352 2.464574 3.745041 2.689037 3.634702 0.000000 1.404997 1.246106 4.541063 3.623808 2.444302 1.540165 2.618636 3.288221 3.107194 2.400482 0.000000 4.326764 2.970149 2.397852 2.493092 3.891511 2.627618 1.547014 3.847392 2.562427 4.873984 3.046243 0.000000 4.884164 4.558938 4.341615 3.168824 3.136554 2.541291 1.553650 3.094090 2.554607 4.623567 3.938118 2.537812 0.000000 2.437650 4.670990 7.969651 6.848494 2.644379 3.805895 4.816564 3.077906 4.231698 1.532163 3.603058 5.953098 5.716733 0.000000 2.456255 4.276467 7.371540 5.701516 2.562003 3.214192 4.704463 3.978677 4.943385 1.541997 3.215644 5.799833 5.324255 2.538951 0.000000 4.909202 3.177240 1.400916 1.252312 4.660043 3.161932 2.584069 5.011967 3.941640 5.533230 3.509431 1.516795 3.113068 6.821655 6.122962 0.000000 3.318895 4.535635 6.522464 4.856838 1.103844 2.219151 3.084716 2.203459 3.269899 2.176705 3.337496 4.553951 3.196569 3.179944 2.579890 5.148686 0.000000 3.050078 2.901792 4.401697 2.550530 2.255590 1.104379 2.207090 3.410041 3.390067 3.031465 2.147809 3.036918 2.667464 4.513827 3.263124 3.045559 2.461179 0.000000 3.387423 4.711794 6.964069 6.188773 2.236035 3.295264 3.401392 1.102146 2.209706 2.763084 3.702386 4.617727 4.173383 2.579398 4.186550 5.860839 2.928466 4.282940 0.000000 4.331959 5.317141 6.771559 5.723172 2.199672 3.198679 2.987183 1.104476 2.197707 3.458442 4.259719 4.438043 3.058803 3.762993 4.532399 5.554215 2.315865 3.927039 1.768040 0.000000 4.768281 4.765071 5.278306 5.060663 3.434088 3.406019 2.223922 2.225252 1.105162 4.656457 4.182034 2.969832 2.726269 5.118647 5.954203 4.396553 4.029608 4.273145 2.770779 2.421580 0.000000 3.395298 3.373509 4.929419 4.826161 3.010236 2.800558 2.192906 2.200429 1.108036 3.731257 2.907436 2.677238 3.500180 4.172965 5.151597 4.103805 3.976644 3.854815 2.411419 3.069271 1.784371 0.000000 5.303715 4.005924 2.588424 3.198213 4.653364 3.570552 2.185674 4.296875 2.848415 5.764521 4.092127 1.107720 2.749015 6.728890 6.768765 2.134644 5.258910 3.994723 5.047255 4.723188 2.829579 3.018440 0.000000 3.977170 2.400201 2.611153 3.144346 4.128331 2.919781 2.202293 4.057694 2.762500 4.812694 2.767953 1.104752 3.509292 5.765341 5.844438 2.110947 4.977755 3.500700 4.609294 4.843311 3.289903 2.413405 1.772280 0.000000 5.236650 4.673236 4.037934 2.489789 3.680639 2.823010 2.200241 4.004703 3.518559 5.049298 4.176901 2.806435 1.103188 6.314185 5.481703 2.797214 3.601295 2.506197 5.094621 4.009091 3.784881 4.356846 3.121855 3.842212 0.000000 4.952033 5.120433 5.412751 4.031495 2.798804 2.764601 2.212889 2.748168 2.775628 4.350911 4.272782 3.512293 1.104491 5.332782 4.975460 4.132542 2.556754 2.900117 3.829491 2.402216 2.944645 3.840199 3.762653 4.376322 1.787052 0.000000 5.762768 5.283688 4.443919 3.754037 4.050263 3.511744 2.197250 3.643885 2.842416 5.555684 4.788548 2.765407 1.106340 6.520071 6.370114 3.455590 4.153248 3.729888 4.645515 3.473292 2.576465 3.760604 2.512718 3.762923 1.792633 1.784777 0.000000 3.416382 5.593794 8.649847 7.394461 2.896175 4.319254 5.230099 3.172481 4.574395 2.180099 4.445185 6.529641 5.879509 1.105168 2.891759 7.429275 3.103778 4.960207 2.664287 3.543872 5.326722 4.719409 7.228020 6.482939 6.515397 5.301196 6.649451 0.000000 2.620415 4.606322 7.815819 6.995118 2.959321 3.980136 4.706051 2.887051 3.837172 2.191160 3.663505 5.722904 5.750918 1.102381 3.496428 6.768296 3.714289 4.874414 2.106414 3.679667 4.643327 3.577895 6.397989 5.415209 6.474637 5.470935 6.419493 1.794068 0.000000 2.737032 5.025899 8.599800 7.482066 3.577027 4.568995 5.715664 4.159215 5.220833 2.172836 4.091190 6.740133 6.680222 1.103689 2.690432 7.503194 4.062296 5.174101 3.638603 4.863476 6.145483 5.042005 7.581801 6.451595 7.195712 6.334791 7.526267 1.791512 1.781091 0.000000 2.636059 4.497800 7.902224 6.345409 3.509146 4.015588 5.537403 4.839472 5.735611 2.182223 3.622677 6.481715 6.302137 2.802531 1.103172 6.748281 3.664326 4.072481 4.888080 5.488934 6.785890 5.771207 7.496949 6.375562 6.433157 6.029253 7.343364 3.313559 3.744086 2.502755 0.000000 2.767282 4.013643 6.752354 4.903574 2.717787 2.899861 4.430406 4.275036 5.015098 2.200569 3.061055 5.420926 4.921618 3.506342 1.104574 5.496248 2.611427 2.591783 4.724097 4.790683 6.021187 5.308854 6.424514 5.578886 4.869982 4.677423 6.015029 3.873099 4.356960 3.737009 1.787820 0.000000 3.430710 5.306520 8.201981 6.416514 2.929532 3.897925 5.269847 4.216147 5.409078 2.186681 4.181733 6.522774 5.651085 2.776262 1.105372 6.892586 2.581123 3.908650 4.393776 4.530390 6.323215 5.758535 7.420223 6.675119 5.836817 5.097543 6.674388 2.692087 3.834385 2.964585 1.792708 1.791203 0.000000 6.453783 4.362784 0.995776 2.380711 6.557934 5.017036 4.537829 6.955477 5.813139 7.275652 5.067298 3.265599 4.942467 8.582460 7.727360 1.964975 7.031851 4.752130 7.758169 7.513096 6.179720 5.824058 3.522325 3.504213 4.440868 5.984507 5.111502 9.270107 8.518720 9.155806 8.215228 7.002424 8.565004 0.000000 C12H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:14,15,13,8,9,12,5,16,6,11,10,7,3,4,2,1/E:(1,2)/CRV:8.3,10.3,14.1,15.1/rA:34OO1OO1CCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s1s2s6;s7;s7;s10;s10;s3s4s12;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9585517 0.3751347 0.3292693 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= 8778 NPrTT= 44346 LenC2= 8233 LenP2D= 27679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.24D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.603525291392 -767.741827511071 -0.138302219679 -767.818651406026 -0.076823894955 -767.142857238264 0.675794167762 -767.982512438447 -0.839655200183 -768.016305647511 -0.033793209065 -768.035958809146 -0.019653161635 -768.036381514667 -0.000422705521 -768.036401698197 -0.000020183530 -768.036419606681 -0.000017908484 -768.036362064103 0.000057542577 -768.036362568458 -0.000000504355 -768.036362465198 0.000000103260 -768.036362617838 -0.000000152640 -768.036362640100 -0.000000022262 -768.036362640642 -0.000000000541 -768.036362640744 -0.000000000102 -768.036362640735 0.000000000009 -768.036362640761 -0.000000000026 -768.036362641 19 7.643537319679e+02 -4.232876133475e+03 1.481123721228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.64D+02 5.63D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 7.58D+01 2.97D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.50D-01 4.15D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 7.51D-05 6.15D-04. 56 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 7.15D-09 5.12D-06. 4 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 3.74D-13 4.64D-08. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 2.83D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.499 5.521 123.595 6.216 -1.375 115.821 249.213 17.983 205.204 22.928 3.515 220.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2399.300S 2018-03-29T17:09:23.000+02:00 -18.80611 -18.79533 -18.76463 -18.75337 -10.03674 -10.02012 -9.97783 -9.93215 -9.92132 -9.92060 -9.91364 -9.90451 -9.90207 -9.89819 -9.89769 -9.88825 -1.01360 -0.99770 -0.93292 -0.93104 -0.79124 -0.73811 -0.70615 -0.67375 -0.65421 -0.63500 -0.61432 -0.56799 -0.54879 -0.52804 -0.51447 -0.47134 -0.45478 -0.44194 -0.43066 -0.42542 -0.41928 -0.40634 -0.39996 -0.39353 -0.37914 -0.37784 -0.36690 -0.35798 -0.35120 -0.34873 -0.34159 -0.33296 -0.33067 -0.32726 -0.31483 -0.30928 -0.30044 -0.29652 -0.29150 -0.28835 -0.27908 -0.27156 -0.24619 -0.23018 -0.21669 -0.04804 -0.04352 0.04090 0.04744 0.06292 0.06734 0.08362 0.08765 0.09642 0.10623 0.11238 0.11525 0.11819 0.12634 0.13024 0.13295 0.14601 0.15085 0.15436 0.16134 0.16214 0.17019 0.17401 0.18462 0.18622 0.19249 0.19547 0.20094 0.21313 0.22276 0.23149 0.23381 0.24755 0.25010 0.25786 0.26563 0.27116 0.27653 0.28639 0.29381 0.30359 0.31331 0.32223 0.33137 0.34397 0.35309 0.35658 0.37035 0.37599 0.38346 0.39446 0.40160 0.41264 0.41809 0.42975 0.43701 0.44143 0.45710 0.46455 0.47835 0.48433 0.49576 0.50265 0.51553 0.52546 0.53873 0.55623 0.57510 0.58022 0.60380 0.62052 0.64687 0.66227 0.68552 0.72064 0.72183 0.74863 0.78611 0.81232 0.82301 0.84171 0.84982 0.86030 0.87080 0.88818 0.91469 0.92835 0.94981 0.96182 0.98911 0.99384 1.00622 1.01541 1.03981 1.05444 1.06694 1.08032 1.09299 1.10846 1.12581 1.13070 1.13789 1.14743 1.16008 1.17259 1.18334 1.20652 1.24002 1.27151 1.29617 1.30618 1.33741 1.41751 1.45539 1.51278 1.58778 1.70955 1.74154 1.78810 22.37073 22.43471 22.50296 22.54401 22.61144 22.61768 22.63333 22.65747 22.66158 22.67922 22.68851 22.70526 41.45992 41.52571 41.55052 41.58338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.225600 -0.223580 -0.413698 -0.252941 -0.194429 -0.381874 0.389340 -0.486007 -0.521593 0.307463 0.156515 -0.590269 -0.780146 -0.737884 -0.726253 0.201946 0.253118 0.324519 0.223523 0.231736 0.229649 0.222127 0.251755 0.295762 0.259598 0.226358 0.210248 0.214033 0.232673 0.235065 0.241902 0.237281 0.213614 0.376049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.225600 -0.223580 -0.037649 -0.252941 0.058689 -0.057355 0.389340 -0.030748 -0.069817 0.307463 0.156515 -0.042752 -0.083943 -0.056113 -0.033457 0.201946 0.00000 7.45878260e-01 1.59708708e+00 5.84483395e-01 1.61498861e+02 5.52054773e+00 1.23595448e+02 6.21556021e+00 -1.37547423e+00 1.15821150e+02 -17.5143 -10.1245 -0.0010 -0.0006 -0.0005 12.5504 32.4833 49.7198 77.0199 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9421 49.6653 77.0180 96.3939 119.3768 164.9502 185.1672 197.4138 230.3944 244.3868 252.3049 265.2479 295.3723 307.0984 325.0608 332.9292 357.9420 365.5763 415.6061 469.1553 490.1565 507.7191 538.4088 565.9429 572.3381 621.0869 638.5501 649.5781 712.5223 742.9612 799.5014 824.3451 848.9668 861.6305 886.1533 897.9116 912.6310 934.2687 939.5168 966.5325 967.7611 977.2315 995.5977 1010.4868 1050.8559 1059.8186 1084.6458 1117.8212 1125.1330 1146.3090 1172.4820 1174.6954 1201.6739 1211.9290 1222.9594 1239.5300 1259.2554 1264.2283 1280.1368 1289.5876 1311.3127 1314.4262 1327.8352 1363.5323 1381.2593 1385.1787 1396.8396 1422.9777 1451.7484 1465.5529 1469.9223 1470.1242 1474.8108 1482.8967 1489.7867 1498.9928 1660.3462 1671.8286 2980.6774 2985.0787 2987.2668 2993.2100 3000.4000 3014.3824 3031.2230 3044.4741 3052.7256 3059.5838 3071.8865 3081.5706 3083.2320 3089.1857 3093.8016 3099.2251 3100.4866 3512.7808 6.0275 4.6958 9.7320 4.4211 3.4600 3.2833 1.6668 1.4837 1.1609 1.1609 2.1139 4.0081 2.9774 3.9422 2.8383 2.8507 2.7612 2.6343 2.5788 3.6958 2.1219 3.1211 3.2153 4.0081 4.8654 5.0888 1.4623 2.8909 3.3826 2.9023 3.5780 3.4910 4.2523 4.5884 1.9601 3.2806 2.1161 1.5556 1.7291 2.0883 1.7932 1.7062 1.4865 1.7580 2.2075 2.5476 2.0057 3.1217 1.6928 2.1792 1.5055 1.5211 1.7550 2.5990 1.6628 1.6393 2.3126 1.8639 1.6160 1.6053 1.5563 1.4516 1.4638 1.9258 1.2317 1.2338 1.2125 1.0856 1.0509 1.0531 1.0720 1.0628 1.0595 1.0699 1.0557 1.0684 8.1206 12.1870 1.0382 1.0607 1.0357 1.0365 1.0621 1.0705 1.0816 1.0872 1.0964 1.0962 1.0978 1.1011 1.0995 1.0996 1.0995 1.0995 1.0993 1.0639 0.0036 0.0068 0.0340 0.0242 0.0291 0.0526 0.0337 0.0341 0.0363 0.0409 0.0793 0.1661 0.1530 0.2191 0.1767 0.1862 0.2084 0.2074 0.2624 0.4793 0.3004 0.4740 0.5492 0.7564 0.9390 1.1566 0.3513 0.7187 1.0118 0.9439 1.3475 1.3977 1.8057 2.0070 0.9069 1.5584 1.0384 0.8000 0.8992 1.1494 0.9895 0.9600 0.8681 1.0576 1.4363 1.6859 1.3902 2.2982 1.2626 1.6871 1.2194 1.2367 1.4931 2.2491 1.4653 1.4840 2.1606 1.7552 1.5603 1.5730 1.5767 1.4776 1.5206 2.1096 1.3846 1.3947 1.3939 1.2951 1.3049 1.3326 1.3646 1.3533 1.3578 1.3862 1.3805 1.4145 13.1897 20.0692 5.4345 5.5685 5.4454 5.4716 5.6336 5.7308 5.8552 5.9373 6.0201 6.0457 6.1036 6.1608 6.1583 6.1827 6.2004 6.2221 6.2264 7.7348 2.1365 1.1860 0.6897 0.1032 1.3975 1.2677 2.7301 2.3846 0.1507 0.2221 0.1304 3.0077 0.4945 5.7146 0.5687 3.4793 0.5517 0.9351 3.7609 3.3876 21.2022 7.2310 18.5080 37.4099 4.5180 6.4350 122.9914 3.0629 0.9519 1.0056 2.6107 8.7875 11.0117 18.2104 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