Gaussian 09 GINC-KIMIK2026 CBGUSER 000078640 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,10,11,8,6,7,4,5,9,12,2,3,1/E:(2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:35O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s3;s1s9;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29458.inp" -scrdir="/scratch/" chk=000078640.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078640 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 12 3 4 5 14 9 10 11 6 15 16 7 17 18 8 19 20 8 21 22 23 24 12 25 26 27 28 29 30 31 32 13 33 34 35 1.2307 1.5276 1.5347 1.5346 1.0999 1.5451 1.5414 1.537 1.5271 1.094 1.0948 1.527 1.0943 1.0937 1.5255 1.096 1.097 1.5255 1.0971 1.096 1.0958 1.097 1.5193 1.0949 1.0938 1.0951 1.0968 1.0962 1.0951 1.0955 1.0963 1.5066 1.0935 1.0927 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 6 6 15 2 2 2 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 3 3 3 12 12 25 3 3 3 27 27 28 3 3 3 30 30 31 1 1 9 12 12 12 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 4 5 14 5 14 14 9 10 11 10 11 11 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 13 13 33 34 35 34 35 35 110.6732 110.6758 109.3317 110.8582 107.6882 107.502 111.3407 108.3181 109.2975 108.027 111.2716 108.4903 111.6608 111.8578 111.3057 106.8252 107.667 107.2663 111.6596 111.6605 112.1072 106.8428 106.827 107.4342 111.6482 109.7197 109.4117 109.6237 109.432 106.8868 111.6567 109.4322 109.7338 109.4092 109.6149 106.8743 111.5779 109.6692 109.4374 109.6672 109.4311 106.945 115.0972 112.0507 111.959 104.4402 106.304 106.2995 112.8733 111.1597 111.4069 106.0584 108.3491 106.6556 112.1215 111.9503 111.2702 107.0026 107.981 106.2064 121.7245 121.1324 117.139 109.6697 109.5443 109.7241 108.9106 108.7244 110.2487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 25 25 26 26 1 1 1 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 9 10 11 9 10 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 1 13 1 13 1 13 33 34 35 33 34 35 -61.361 179.9974 61.9706 61.9483 -56.6933 -174.7201 -179.8198 61.5386 -56.4881 177.8289 58.1667 -61.814 54.625 -65.0371 174.9821 -62.7178 177.62 57.6393 -177.8225 62.6285 -57.9874 -54.6202 -174.1692 65.215 62.8366 -56.7124 -177.3282 179.9974 60.8657 -58.4625 -61.1867 179.6817 60.3535 57.7995 -61.3322 179.3397 73.634 -167.3391 -48.5323 -47.0878 71.9392 -169.2541 -167.8258 -48.7989 70.0079 -76.5326 163.1926 44.5205 46.84 -73.4348 167.8931 165.5486 45.2738 -73.3983 -54.7871 -176.5296 66.5028 67.8016 -53.9408 -170.9084 -177.2531 61.0044 -55.9632 54.7837 -66.4971 176.5304 177.1393 55.8586 -61.114 -68.1146 170.6047 53.6322 54.4618 176.1778 -66.7985 176.2597 -62.0244 54.9994 -66.8164 54.8996 171.9233 -54.4623 -176.1795 66.8016 66.8318 -54.8854 -171.9042 -176.2777 62.0052 -55.0137 -63.9954 116.7299 59.2824 -119.9923 171.4476 -7.8272 2.7148 -116.7646 122.076 -178.0059 62.5147 -58.6447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 36924 LenC2= 7149 LenP2D= 24227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.35D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00289 0.00366 0.00383 0.00449 0.00576 0.00600 0.00661 0.00674 0.01881 0.02015 0.02773 0.03574 0.03737 0.03933 0.04156 0.04238 0.04592 0.04822 0.04890 0.04974 0.05200 0.05277 0.05328 0.05386 0.05496 0.05522 0.05535 0.05656 0.05812 0.06096 0.06512 0.06784 0.06874 0.07147 0.08049 0.08153 0.08232 0.08257 0.08300 0.08639 0.08859 0.09190 0.12040 0.12134 0.12990 0.14730 0.15198 0.15526 0.15904 0.15957 0.15997 0.16009 0.16025 0.16079 0.16174 0.16391 0.16865 0.16985 0.21284 0.22080 0.23283 0.24349 0.25270 0.27500 0.27875 0.28277 0.28412 0.28945 0.29341 0.29515 0.29964 0.30149 0.31576 0.32165 0.33159 0.33771 0.33991 0.34008 0.34015 0.34068 0.34093 0.34117 0.34128 0.34141 0.34196 0.34234 0.34251 0.34300 0.34312 0.34357 0.34389 0.34409 0.34494 0.34563 0.34859 0.35198 0.35280 0.87985 RFO step: Lambda=-2.53676725D-07. 1 2 3 0.00165467 0.00000400 0.00000000 0.00000389 0.00000024 0.00000024 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 A69 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 2.38682 2.98980 2.93832 2.94017 2.10739 2.98048 2.93804 2.93646 2.92513 2.09723 2.08952 2.92778 2.08951 2.09838 2.92135 2.09308 2.09763 2.92069 2.09779 2.09343 2.09284 2.09780 2.89244 2.09007 2.08987 2.08804 2.08979 2.09121 2.08595 2.08448 2.09202 2.88291 2.08111 2.09282 2.08998 1.98892 2.00246 1.83009 1.90275 1.86746 1.86146 1.91697 1.91659 1.91263 1.92267 1.91605 1.87855 1.95347 1.90974 1.93103 1.89313 1.90811 1.86590 1.95215 1.93055 1.91531 1.90150 1.89536 1.86663 1.94250 1.91722 1.90745 1.92535 1.90582 1.86371 1.95007 1.90374 1.91538 1.90452 1.92558 1.86230 1.93202 1.92782 1.90500 1.92574 1.90672 1.86513 1.99680 1.88633 1.90429 1.87451 1.90652 1.89274 1.96450 1.93177 1.92492 1.88342 1.88052 1.87560 1.95863 1.93640 1.92039 1.86400 1.88847 1.89367 2.12224 2.11205 2.04880 1.92699 1.91747 1.93017 1.90718 1.91781 1.86308 -0.99639 -3.11333 1.10984 1.21454 -0.90241 -2.96242 -3.03262 1.13362 -0.92639 -3.03639 1.14779 -0.90363 0.98485 -1.11415 3.11761 -1.02199 -3.12099 1.11077 3.05421 0.93118 -1.12425 -0.97449 -3.09753 1.13022 1.03622 -1.08681 3.14094 -3.01993 1.17622 -0.87859 -0.90664 -2.99368 1.23470 1.15910 -0.92794 -2.98275 1.21168 -2.96226 -0.88902 -0.90183 1.20741 -3.00254 -2.99047 -0.88123 1.19201 -1.08088 3.11863 1.02286 1.02591 -1.05777 3.12965 3.11874 1.03507 -1.06070 -0.99384 -3.13136 1.11250 1.11483 -1.02269 -3.06202 -3.13964 1.00602 -1.03331 0.97838 -1.12871 3.12005 3.11806 1.01097 -1.02346 -1.13791 3.03818 1.00376 0.95877 3.09697 -1.14049 3.09160 -1.05339 0.99234 -1.14853 0.98967 3.03540 -0.95363 -3.09304 1.14460 1.15300 -0.98641 -3.03195 -3.08947 1.05430 -0.99124 -1.30414 1.85240 0.78951 -2.33714 2.83892 -0.28773 0.07859 -2.02608 2.20493 -3.07786 1.10065 -0.95151 -0.00009 0.00010 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00006 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00006 -0.00004 -0.00001 -0.00004 -0.00006 -0.00006 -0.00007 0.00002 -0.00003 0.00002 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00004 0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00005 -0.00001 0.00001 0.00004 0.00001 0.00011 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00008 0.00006 -0.00001 -0.00011 0.00010 0.00012 0.00001 0.00001 -0.00012 0.00001 -0.00005 0.00000 0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00003 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0.00012 0.00002 -0.00015 0.00027 -0.00076 0.00030 -0.00031 0.00051 -0.00004 0.00039 0.00032 0.00057 0.00041 0.00034 0.00059 0.00044 0.00037 0.00062 0.00056 0.00095 0.00093 0.00040 0.00078 0.00076 0.00064 0.00103 0.00101 -0.00004 -0.00012 -0.00013 0.00002 -0.00007 -0.00008 -0.00021 -0.00030 -0.00031 0.00091 0.00072 0.00078 0.00102 0.00083 0.00088 0.00099 0.00080 0.00086 -0.00180 -0.00181 -0.00184 -0.00192 -0.00193 -0.00197 -0.00209 -0.00211 -0.00214 0.00205 0.00215 0.00204 0.00214 0.00224 0.00214 0.00218 0.00228 0.00217 -0.00044 -0.00051 -0.00070 -0.00072 -0.00079 -0.00098 -0.00082 -0.00089 -0.00108 -0.00020 -0.00006 -0.00007 -0.00003 0.00011 0.00010 -0.00012 0.00002 0.00000 0.00013 0.00011 0.00014 0.00046 0.00045 0.00048 0.00044 0.00043 0.00046 0.00010 0.00007 0.00001 -0.00003 -0.00007 -0.00013 -0.00022 -0.00026 -0.00032 -0.00057 0.00004 -0.00020 0.00041 -0.00071 -0.00011 0.00476 0.00547 0.00580 0.00416 0.00487 0.00519 -0.00010 0.00041 -0.00011 -0.00014 0.00008 -0.00006 0.00008 -0.00004 -0.00008 -0.00004 -0.00018 -0.00013 -0.00011 -0.00007 -0.00018 -0.00008 -0.00016 -0.00026 -0.00015 -0.00006 -0.00009 -0.00013 -0.00008 -0.00009 -0.00008 -0.00012 -0.00018 -0.00011 -0.00001 -0.00014 -0.00016 -0.00019 -0.00015 0.00010 -0.00013 -0.00004 0.00025 0.00012 -0.00018 -0.00004 -0.00013 -0.00003 0.00015 -0.00009 0.00000 0.00021 -0.00024 -0.00005 -0.00011 0.00022 -0.00019 0.00021 -0.00009 -0.00003 0.00015 -0.00003 0.00002 -0.00005 -0.00006 -0.00018 0.00045 -0.00017 -0.00008 -0.00007 0.00005 0.00014 -0.00013 0.00026 -0.00012 -0.00014 -0.00002 -0.00007 0.00008 -0.00011 -0.00004 0.00006 0.00008 0.00011 0.00028 0.00022 0.00000 -0.00031 -0.00031 -0.00008 -0.00018 0.00016 0.00012 -0.00001 -0.00001 0.00003 -0.00033 -0.00005 0.00001 0.00004 0.00031 0.00016 0.00002 -0.00019 0.00033 -0.00086 0.00030 -0.00031 0.00060 -0.00009 0.00086 0.00078 0.00104 0.00079 0.00072 0.00098 0.00084 0.00077 0.00103 0.00057 0.00092 0.00097 0.00041 0.00076 0.00081 0.00068 0.00103 0.00107 -0.00002 -0.00014 -0.00013 -0.00002 -0.00014 -0.00013 -0.00023 -0.00034 -0.00033 0.00065 0.00039 0.00048 0.00081 0.00055 0.00064 0.00065 0.00039 0.00048 -0.00164 -0.00167 -0.00169 -0.00170 -0.00172 -0.00175 -0.00181 -0.00184 -0.00186 0.00186 0.00205 0.00190 0.00190 0.00209 0.00194 0.00188 0.00207 0.00192 -0.00051 -0.00060 -0.00082 -0.00081 -0.00090 -0.00112 -0.00090 -0.00099 -0.00121 -0.00010 0.00005 0.00000 0.00009 0.00024 0.00019 -0.00001 0.00014 0.00010 0.00018 0.00014 0.00021 0.00057 0.00053 0.00061 0.00055 0.00050 0.00058 0.00004 0.00001 -0.00010 -0.00012 -0.00015 -0.00025 -0.00030 -0.00033 -0.00043 -0.00044 -0.00005 -0.00002 0.00037 -0.00056 -0.00017 0.00501 0.00574 0.00619 0.00462 0.00535 0.00581 2.38673 2.99021 2.93820 2.94004 2.10747 2.98043 2.93812 2.93643 2.92505 2.09720 2.08934 2.92764 2.08941 2.09831 2.92117 2.09300 2.09747 2.92044 2.09763 2.09338 2.09276 2.09767 2.89236 2.08998 2.08978 2.08792 2.08960 2.09111 2.08595 2.08435 2.09186 2.88272 2.08096 2.09292 2.08985 1.98888 2.00271 1.83021 1.90257 1.86742 1.86133 1.91694 1.91674 1.91253 1.92267 1.91627 1.87831 1.95342 1.90963 1.93125 1.89293 1.90833 1.86581 1.95213 1.93070 1.91528 1.90153 1.89531 1.86657 1.94233 1.91766 1.90729 1.92527 1.90575 1.86376 1.95022 1.90361 1.91564 1.90440 1.92544 1.86228 1.93195 1.92791 1.90490 1.92570 1.90678 1.86520 1.99691 1.88660 1.90451 1.87451 1.90620 1.89243 1.96443 1.93159 1.92508 1.88355 1.88051 1.87558 1.95867 1.93607 1.92034 1.86401 1.88851 1.89399 2.12240 2.11207 2.04861 1.92732 1.91661 1.93047 1.90688 1.91841 1.86299 -0.99553 -3.11255 1.11089 1.21533 -0.90169 -2.96144 -3.03178 1.13439 -0.92536 -3.03582 1.14871 -0.90267 0.98527 -1.11339 3.11842 -1.02131 -3.11996 1.11185 3.05419 0.93104 -1.12438 -0.97452 -3.09767 1.13009 1.03600 -1.08715 3.14060 -3.01928 1.17661 -0.87811 -0.90583 -2.99313 1.23534 1.15975 -0.92755 -2.98227 1.21004 -2.96393 -0.89072 -0.90353 1.20568 -3.00429 -2.99228 -0.88307 1.19015 -1.07902 3.12068 1.02477 1.02780 -1.05568 3.13159 3.12062 1.03713 -1.05878 -0.99435 -3.13196 1.11168 1.11402 -1.02359 -3.06313 -3.14055 1.00503 -1.03452 0.97828 -1.12866 3.12005 3.11814 1.01121 -1.02327 -1.13792 3.03833 1.00385 0.95895 3.09710 -1.14027 3.09217 -1.05287 0.99294 -1.14798 0.99017 3.03598 -0.95359 -3.09303 1.14451 1.15289 -0.98656 -3.03220 -3.08977 1.05398 -0.99167 -1.30458 1.85235 0.78948 -2.33677 2.83836 -0.28790 0.08360 -2.02035 2.21113 -3.07324 1.10601 -0.94571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000022 0.009566 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.594576e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 12 3 4 5 14 9 10 11 6 15 16 7 17 18 8 19 20 8 21 22 23 24 12 25 26 27 28 29 30 31 32 13 33 34 35 1.2631 1.5821 1.5549 1.5559 1.1152 1.5772 1.5547 1.5539 1.5479 1.1098 1.1057 1.5493 1.1057 1.1104 1.5459 1.1076 1.11 1.5456 1.1101 1.1078 1.1075 1.1101 1.5306 1.106 1.1059 1.1049 1.1059 1.1066 1.1038 1.1031 1.1071 1.5256 1.1013 1.1075 1.106 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 6 6 15 2 2 2 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 3 3 3 12 12 25 3 3 3 27 27 28 3 3 3 30 30 31 1 1 9 12 12 12 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 4 5 14 5 14 14 9 10 11 10 11 11 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 13 13 33 34 35 34 35 35 113.9566 114.7323 104.8563 109.0196 106.9976 106.6538 109.8344 109.8127 109.5855 110.1609 109.7818 107.633 111.9258 109.4202 110.6398 108.4681 109.3269 106.9083 111.8501 110.6126 109.7393 108.9481 108.5962 106.9502 111.2972 109.8484 109.2891 110.3144 109.1952 106.783 111.731 109.0764 109.7431 109.1211 110.3274 106.7019 110.6968 110.4561 109.1486 110.3365 109.247 106.8639 114.4084 108.0786 109.1075 107.4018 109.2353 108.446 112.5578 110.6823 110.2898 107.9122 107.7458 107.4638 112.2215 110.9474 110.0303 106.7991 108.2011 108.4996 121.5953 121.0115 117.3876 110.4082 109.8629 110.5908 109.2736 109.8823 106.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 25 25 26 26 1 1 1 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 9 10 11 9 10 11 9 10 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 1 13 1 13 1 13 33 34 35 33 34 -57.0887 -178.3805 63.5894 69.5878 -51.704 -169.7341 -173.7563 64.9519 -53.0782 -173.9725 65.7635 -51.7743 56.428 -63.8361 178.6261 -58.5555 -178.8195 63.6427 174.9936 53.3528 -64.415 -55.8344 -177.4752 64.757 59.3711 -62.2697 179.9625 -173.029 67.3924 -50.3395 -51.9464 -171.525 70.7431 66.4115 -53.167 -170.899 69.4243 -169.7252 -50.9373 -51.6712 69.1793 -172.0328 -171.3412 -50.4907 68.2972 -61.9299 178.6844 58.6058 58.7802 -60.6056 179.3158 178.6908 59.305 -60.7735 -56.9429 -179.4137 63.7414 63.8751 -58.5957 -175.4406 -179.8884 57.6408 -59.2041 56.0572 -64.6702 178.7656 178.6516 57.9243 -58.6399 -65.1975 174.0752 57.511 54.9337 177.4432 -65.3451 177.1354 -60.3551 56.8566 -65.8058 56.7037 173.9154 -54.639 -177.2182 65.581 66.0622 -56.5169 -173.7177 -177.0136 60.4072 -56.7936 -74.7217 106.1346 45.2354 -133.9083 162.6581 -16.4856 4.5028 -116.0861 126.3334 -176.3482 63.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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3.603190 4.225485 5.248633 3.086568 0.000000 4.919831 2.202813 2.828895 1.105726 3.505483 2.179810 3.982191 3.506615 3.338129 4.281018 2.737477 4.638941 5.936302 2.526672 1.779919 0.000000 5.716375 2.203329 2.856137 3.504771 1.105723 3.980606 2.176126 3.508637 3.580822 2.632609 4.229086 4.690593 4.953275 2.512489 3.814591 4.368006 0.000000 5.336788 2.195624 2.929671 2.808008 1.110416 3.383936 2.175003 2.833749 2.925368 3.424836 4.375986 4.242954 4.580167 3.087385 2.611948 3.821763 1.780888 0.000000 7.137331 3.527637 4.809061 2.187940 3.981643 1.107612 3.507581 2.192156 5.152634 6.079113 5.138598 6.627982 7.693752 3.777096 2.495728 2.500848 5.028811 4.209793 0.000000 7.114302 2.840255 4.272471 2.182507 3.389046 1.110017 2.825667 2.179535 5.134701 5.265390 4.543428 6.591703 7.635411 2.575193 3.088682 2.503570 4.215368 4.067301 1.780155 0.000000 7.464834 2.845307 4.286138 3.389688 2.181036 2.826716 1.110102 2.178331 5.228861 4.565428 5.198356 6.609650 7.190528 2.581657 4.051295 4.229645 2.487427 3.088795 3.838753 2.656236 0.000000 7.693836 3.527937 4.821235 3.973048 2.187955 3.507879 1.107797 2.192154 5.297784 5.058315 6.064870 6.648840 6.946726 3.778965 4.178889 5.027086 2.501211 2.490699 4.355730 3.839135 1.779437 0.000000 8.392974 4.021321 5.572435 3.517469 3.522175 2.193871 2.192038 1.107485 6.054783 6.364411 6.383364 7.576296 8.274975 4.145619 3.825225 4.349856 4.346293 3.844027 2.541694 2.502362 2.497903 2.540195 0.000000 7.198064 3.439675 4.767136 2.833717 2.845786 2.178999 2.179972 1.110111 4.824284 5.691950 5.773503 6.311207 6.928493 4.034954 2.636779 3.826761 3.840342 2.666836 2.500535 3.092032 3.091941 2.501638 1.781062 0.000000 2.652979 2.855773 2.189407 2.756212 3.693831 4.245483 4.905490 4.864598 1.106016 3.507761 2.717494 2.139773 3.391375 3.794301 2.247930 2.817600 4.298040 3.358448 4.638468 4.923846 5.530817 5.642979 5.944940 4.663058 0.000000 3.305893 2.729931 2.202848 3.264930 2.796556 4.529425 4.198132 4.587618 1.105910 2.888261 3.510606 2.163595 2.637352 3.768451 2.772472 3.832260 3.146026 2.180531 5.169012 5.239230 4.946128 4.663669 5.685063 4.308005 1.794532 0.000000 4.185094 2.917846 2.226243 4.348184 2.799250 5.394568 4.242187 5.337507 2.778664 1.104944 3.495897 3.218840 3.283138 3.302817 4.519609 4.874355 2.172754 2.998201 6.364537 5.642686 4.503655 4.634095 6.306739 5.524784 3.827800 2.672007 0.000000 3.231758 3.531964 2.203329 4.813090 4.107150 6.083926 5.543304 6.436305 2.892790 1.105867 2.674163 2.763938 3.189306 3.719138 5.078180 4.947071 3.698621 4.386508 6.968564 6.207927 5.659377 6.146568 7.432795 6.696070 3.828766 3.395675 1.787588 0.000000 4.672995 2.733148 2.198883 4.220603 3.195288 5.154442 4.356758 5.413885 3.531859 1.106623 2.817413 4.083581 4.606123 2.490253 4.790325 4.493762 2.660408 3.883787 6.165658 5.057950 4.207302 5.001424 6.278880 5.915869 4.358146 3.837634 1.786308 1.783838 0.000000 3.394886 2.844506 2.220469 2.814711 4.348562 4.168915 5.332348 5.315530 2.819663 3.497421 1.103839 3.530610 4.989949 3.049325 3.220651 2.107269 4.839646 4.656502 4.607922 4.296497 5.481544 6.336852 6.247566 5.607128 2.517349 3.787724 4.388785 3.713927 3.833496 0.000000 2.496789 3.535102 2.203851 4.139880 4.819093 5.555504 6.083823 6.450536 2.814896 2.747902 1.103060 2.822227 4.116286 3.688209 4.457838 3.722748 4.941121 5.108271 6.170268 5.645184 6.192468 6.970679 7.440955 6.727787 3.056047 3.854174 3.736391 2.447409 3.193442 1.771726 0.000000 4.164789 2.785140 2.195138 3.474783 4.188018 4.573068 5.143538 5.539812 3.529441 2.748046 1.107050 4.154006 5.361820 2.420764 4.206915 3.060132 4.333457 4.827904 5.295095 4.360132 4.984431 6.125833 6.393121 6.084822 3.743460 4.362053 3.805645 2.981588 2.600877 1.790927 1.793664 0.000000 2.562169 5.854304 4.489694 6.616306 6.116389 8.056289 7.647761 8.256098 3.541681 4.245815 5.072109 2.170684 1.101275 6.583222 6.232155 6.791176 5.946322 5.673886 8.679655 8.603823 8.209322 8.019870 9.351914 8.015260 4.225391 3.712261 4.101725 3.661079 5.280914 5.600861 4.499956 5.941166 0.000000 3.124754 5.206683 4.195344 5.793974 5.182899 7.110000 6.615139 7.105561 2.905229 4.261821 5.165733 2.168401 1.107474 6.133993 5.201154 6.181944 5.182109 4.482048 7.673352 7.824022 7.360267 6.871656 8.181412 6.687567 3.515027 2.596998 3.863726 4.134587 5.353355 5.541604 4.949008 6.108742 1.801238 0.000000 3.186277 4.658723 3.511300 5.672273 4.623222 6.968563 6.139768 6.953182 2.853531 2.973458 4.534132 2.176535 1.105971 5.365035 5.399121 6.075154 4.294042 4.237909 7.734540 7.475079 6.677197 6.418135 8.012690 6.787905 3.844903 2.697378 2.494384 2.720197 3.987806 5.231649 4.284955 5.265080 1.806771 1.776376 0.000000 1.4479346 0.4113838 0.3902323 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 36924 LenC2= 7121 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.74D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.526996696249 -544.676725910894 -0.149729214645 -544.860036277876 -0.183310366982 -544.183493666206 0.676542611669 -544.860938899145 -0.677445232939 -544.938259809768 -0.077320910623 -544.938516632290 -0.000256822523 -544.938620656416 -0.000104024126 -544.938623298225 -0.000002641809 -544.938754965525 -0.000131667299 -544.938755294176 -0.000000328651 -544.938755226569 0.000000067606 -544.938755320122 -0.000000093553 -544.938755324975 -0.000000004853 -544.938755325144 -0.000000000169 -544.938755325158 -0.000000000014 -544.938755325 16 5.428591012343e+02 -3.018969805072e+03 1.055026342978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.47944969e-01 -8.91244675e-01 1.08013879e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1 1 1 1 0.024535277 0.038867211 0.000924390 -0.001797056 -0.006804840 -0.017715468 0.013073318 0.000260427 0.014266455 -0.012527313 0.003547214 0.000637906 -0.014895943 -0.003395525 0.002823452 -0.003290200 0.001837551 -0.001333150 -0.003770664 -0.001547607 -0.000694580 -0.005595399 -0.000204482 -0.000269549 0.008264626 -0.004372610 -0.009057999 0.009051401 -0.001024160 0.004490165 0.005973125 0.005723917 0.001437340 -0.016012778 -0.023267267 0.002830812 0.007311050 0.002137886 0.001238097 -0.000084858 0.002992751 0.007005471 0.006431042 -0.003545621 -0.005712703 0.005090111 0.005591791 0.001559264 0.005566565 -0.002651824 0.005106716 0.006275560 -0.001436236 -0.006664089 -0.002887951 0.005226893 -0.005151590 -0.004034001 0.003030509 0.006626480 -0.003992991 0.002481282 0.006896200 -0.002696077 -0.007449799 0.000065453 -0.007826838 -0.000817866 -0.001733288 0.002755563 -0.002978883 -0.007387733 -0.005395270 0.007377503 -0.003690181 -0.006189125 -0.006011691 0.001737867 -0.002868540 -0.005796187 -0.001088644 0.006543490 0.002495969 0.001040631 -0.004290574 0.001012430 0.004764293 0.000258974 0.003420389 -0.003755531 0.005316968 -0.000321553 -0.001328911 -0.006666035 0.001009251 0.004660858 0.005751775 0.000422517 -0.000527579 -0.003281264 -0.007608138 -0.005341645 -0.004095966 -0.008201203 0.003340794 0.038867211 0.007526963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.952090192134 -544.952100422922 -0.000010230789 -544.952100349779 0.000000073143 -544.952100446306 -0.000000096527 -544.952100458375 -0.000000012069 -544.952100458976 -0.000000000601 -544.952100458978 -0.000000000002 -544.952100458974 0.000000000003 -544.952100459 8 5.419577940731e+02 -2.985884999948e+03 1.039001419028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749394 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13255 0.85914 0.97727 0.86365 1.25755 1.16169 0.94562 0.36274 0.29373 0.35696 1.17438 0.81403 0.72005 0.60659 0.85096 0.86060 0.88413 -0.01334 0.00519 0.08348 1.17445 0.81395 0.72433 0.53112 0.84816 0.86151 0.82830 0.00724 -0.09420 -0.05002 1.17428 0.81418 0.72029 0.64810 0.86686 0.90800 0.88501 0.09276 0.19749 0.15907 1.17429 0.81418 0.72000 0.64885 0.86669 0.87570 0.91525 0.09725 0.14121 0.22270 1.17430 0.81422 0.72154 0.63513 0.86101 0.87506 0.91583 0.09619 0.11615 0.20567 1.17431 0.81423 0.72179 0.63338 0.85919 0.90380 0.88818 0.09327 0.16725 0.15546 1.17431 0.81428 0.72373 0.61980 0.90686 0.86003 0.88518 0.16531 0.07662 0.15455 1.17427 0.81408 0.72249 0.68743 0.85962 0.93215 0.88689 0.07877 0.23001 0.16096 1.17425 0.81424 0.72193 0.73276 0.91587 0.90084 0.88927 0.24251 0.20135 0.19632 1.17424 0.81423 0.72273 0.71838 0.93243 0.86495 0.91159 0.24673 0.14660 0.22112 1.17472 0.81381 0.79540 0.37128 0.90832 0.87733 0.63348 0.05734 0.01660 0.16263 1.17422 0.81426 0.72837 0.71213 0.93261 0.88192 0.91741 0.24170 0.17343 0.21232 0.51411 0.30716 0.51520 0.28482 0.51697 0.27467 0.51799 0.26582 0.51475 0.29483 0.51506 0.28696 0.51341 0.29371 0.51341 0.29398 0.51511 0.28803 0.51522 0.28540 0.51340 0.29896 0.50977 0.24595 0.51439 0.27220 0.51380 0.27218 0.51158 0.26323 0.51067 0.27186 0.51325 0.27386 0.50912 0.23813 0.51095 0.28971 0.50630 0.24010 0.50384 0.25860 0.50557 0.24704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 H H H H -0.210904 0.013936 0.355163 -0.466049 -0.476112 -0.415111 -0.410845 -0.380665 -0.546682 -0.789356 -0.753003 0.189097 -0.788377 0.178724 0.199980 0.208362 0.216186 0.190416 0.197983 0.192877 0.192612 0.196863 0.199378 0.187647 0.244277 0.213408 0.214019 0.225181 0.217471 0.212888 0.252750 0.199336 0.253602 0.237559 0.247389 0.00000 -9.07073602e-01 -8.98849594e-01 5.36645089e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3056 -2.2846 0.1364 3.2487 -93.0807 -83.0403 -80.8476 -9.1025 0.8159 1.8121 -7.4245 2.6159 4.8086 -9.1025 0.8159 1.8121 -38.5195 3.2969 -5.0824 -0.9786 -29.9976 6.1509 2.5718 1.9541 -2.6385 5.6926 -3185.8106 -715.1227 -511.9731 -109.0715 -4.2929 7.5729 0.5575 -40.3597 8.2356 -638.9635 -587.1492 -203.0197 23.8875 -9.2210 -2.5199 0 -544.9521005 4.57E-9 3.807E-5 -5.5199296,1.94484,3.5750896,-6.7674537,0.606618,1.3472172 C01 [X(C12H22O1)] -0.9070736 -0.8988496 0.0536645 @ -0.000043424 -0.000091216 -0.000038583 -0.000046445 -0.000028040 -0.000038019 0.000121714 0.000043464 -0.000025777 0.000007839 0.000053122 0.000068546 -0.000000265 0.000030442 0.000044514 0.000018265 0.000030907 -0.000047056 0.000026163 -0.000009238 -0.000013017 -0.000019215 0.000007923 0.000001164 0.000025738 -0.000024057 0.000010193 0.000012314 -0.000040912 0.000063516 -0.000021010 0.000033762 0.000103558 0.000019673 0.000021898 -0.000000721 0.000080012 0.000041579 0.000118310 -0.000035415 -0.000008397 0.000008776 -0.000017222 0.000015972 0.000022086 -0.000007648 -0.000053901 -0.000026526 -0.000008224 0.000000597 -0.000055162 -0.000035730 0.000015213 0.000017491 -0.000022613 -0.000009458 0.000040171 0.000035359 -0.000013764 -0.000026058 0.000011673 0.000002559 -0.000053656 -0.000038156 0.000051766 -0.000003114 0.000037551 0.000019862 -0.000011767 0.000001148 0.000037300 0.000036373 0.000011056 -0.000051441 0.000022009 0.000030713 0.000039883 -0.000019336 -0.000017757 0.000025502 0.000009826 -0.000057139 -0.000025446 -0.000016170 0.000029961 -0.000016224 -0.000029670 0.000026994 0.000001751 0.000020576 -0.000031849 -0.000031308 -0.000024179 0.000022231 -0.000036606 -0.000047810 -0.000066808 -0.000034792 -0.000022525 -0.000008557 0.000010805 -0.000031093 -0.000040926 -0.000009507 -0.000056868 160.12779999999998 AuxInfo=1/0/N:13,10,11,8,6,7,4,5,9,12,2,3,1/E:(2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:35O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s3;s1s9;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000078640 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,10,11,8,6,7,4,5,9,12,2,3,1/E:(2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:35O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s3;s1s9;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29654.inp" -scrdir="/scratch/" chk=000078640-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 000078640 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000047 0.031962 0.005589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.827711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.9736935197 174 400 174 51 51 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,10,11,8,6,7,4,5,9,12,2,3,1/E:(2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:35O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s3;s1s9;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691094 0.000000 3.239571 1.582136 0.000000 5.109229 1.554890 2.630326 0.000000 5.560852 1.555873 2.642662 2.532830 0.000000 6.655120 2.571219 3.998009 1.547912 2.976381 0.000000 7.008829 2.572044 4.007344 2.969851 1.549312 2.543125 0.000000 7.300877 3.020717 4.531959 2.554238 2.561700 1.545911 1.545564 0.000000 2.442089 2.585359 1.577204 3.079672 3.224719 4.544955 4.642412 4.949949 0.000000 3.725482 2.566685 1.554743 3.977932 3.031907 5.135528 4.443213 5.386692 2.568093 0.000000 3.161482 2.562427 1.553909 3.128677 3.974440 4.486638 5.118087 5.421592 2.561469 2.509087 0.000000 1.263052 3.977340 2.612573 4.554510 4.575570 6.052781 6.067202 6.470790 1.530614 3.017139 3.151707 0.000000 2.430668 4.891703 3.646538 5.654886 5.065913 7.051150 6.583947 7.182555 2.611210 3.520258 4.471250 1.525568 0.000000 5.335702 1.115183 2.156742 2.162201 2.158444 2.765444 2.767061 3.333685 3.509696 2.775348 2.667647 4.756975 5.691433 0.000000 4.856049 2.190178 2.920527 1.109807 2.794799 2.171652 3.358619 2.811357 2.762772 4.312338 3.603190 4.225485 5.248633 3.086567 0.000000 4.919832 2.202813 2.828895 1.105726 3.505483 2.179810 3.982191 3.506615 3.338129 4.281018 2.737478 4.638942 5.936302 2.526672 1.779918 0.000000 5.716375 2.203329 2.856138 3.504771 1.105723 3.980607 2.176126 3.508637 3.580821 2.632610 4.229086 4.690594 4.953275 2.512489 3.814591 4.368006 0.000000 5.336788 2.195624 2.929672 2.808008 1.110415 3.383936 2.175003 2.833750 2.925368 3.424837 4.375986 4.242955 4.580168 3.087385 2.611948 3.821763 1.780888 0.000000 7.137331 3.527637 4.809061 2.187941 3.981644 1.107612 3.507582 2.192156 5.152634 6.079113 5.138598 6.627982 7.693752 3.777096 2.495728 2.500848 5.028811 4.209793 0.000000 7.114302 2.840255 4.272471 2.182507 3.389046 1.110017 2.825666 2.179534 5.134700 5.265390 4.543428 6.591703 7.635410 2.575193 3.088681 2.503569 4.215368 4.067300 1.780156 0.000000 7.464834 2.845307 4.286138 3.389688 2.181036 2.826717 1.110102 2.178331 5.228861 4.565428 5.198356 6.609650 7.190528 2.581658 4.051295 4.229645 2.487427 3.088795 3.838754 2.656236 0.000000 7.693835 3.527937 4.821235 3.973048 2.187954 3.507879 1.107797 2.192154 5.297783 5.058316 6.064869 6.648840 6.946726 3.778964 4.178889 5.027085 2.501211 2.490698 4.355730 3.839135 1.779436 0.000000 8.392973 4.021321 5.572435 3.517469 3.522174 2.193871 2.192038 1.107485 6.054783 6.364410 6.383363 7.576296 8.274975 4.145619 3.825224 4.349856 4.346292 3.844026 2.541694 2.502361 2.497902 2.540195 0.000000 7.198065 3.439675 4.767136 2.833717 2.845786 2.178999 2.179971 1.110111 4.824284 5.691950 5.773503 6.311208 6.928494 4.034954 2.636780 3.826762 3.840342 2.666836 2.500535 3.092032 3.091941 2.501637 1.781062 0.000000 2.652980 2.855773 2.189407 2.756211 3.693831 4.245483 4.905490 4.864599 1.106016 3.507762 2.717494 2.139774 3.391375 3.794301 2.247931 2.817600 4.298041 3.358449 4.638468 4.923846 5.530817 5.642979 5.944940 4.663059 0.000000 3.305893 2.729930 2.202848 3.264930 2.796556 4.529426 4.198132 4.587619 1.105910 2.888261 3.510605 2.163595 2.637352 3.768451 2.772472 3.832260 3.146026 2.180531 5.169012 5.239230 4.946128 4.663669 5.685063 4.308006 1.794533 0.000000 4.185094 2.917846 2.226243 4.348183 2.799250 5.394568 4.242187 5.337507 2.778664 1.104945 3.495896 3.218840 3.283138 3.302817 4.519610 4.874356 2.172754 2.998202 6.364537 5.642686 4.503654 4.634095 6.306739 5.524784 3.827801 2.672007 0.000000 3.231758 3.531965 2.203329 4.813090 4.107150 6.083927 5.543304 6.436306 2.892790 1.105867 2.674163 2.763938 3.189306 3.719138 5.078180 4.947072 3.698621 4.386509 6.968564 6.207928 5.659378 6.146569 7.432795 6.696070 3.828766 3.395674 1.787588 0.000000 4.672994 2.733148 2.198882 4.220602 3.195289 5.154443 4.356759 5.413885 3.531858 1.106622 2.817412 4.083580 4.606122 2.490253 4.790325 4.493762 2.660408 3.883787 6.165658 5.057951 4.207303 5.001424 6.278880 5.915869 4.358146 3.837633 1.786307 1.783838 0.000000 3.394886 2.844506 2.220469 2.814710 4.348562 4.168915 5.332348 5.315530 2.819662 3.497420 1.103840 3.530610 4.989949 3.049325 3.220651 2.107269 4.839646 4.656502 4.607922 4.296497 5.481544 6.336852 6.247565 5.607128 2.517348 3.787724 4.388786 3.713927 3.833496 0.000000 2.496790 3.535101 2.203851 4.139879 4.819093 5.555504 6.083823 6.450536 2.814896 2.747901 1.103059 2.822227 4.116286 3.688208 4.457838 3.722748 4.941121 5.108271 6.170268 5.645183 6.192468 6.970678 7.440954 6.727787 3.056047 3.854173 3.736391 2.447409 3.193441 1.771726 0.000000 4.164789 2.785141 2.195138 3.474784 4.188019 4.573069 5.143539 5.539813 3.529441 2.748046 1.107051 4.154006 5.361820 2.420764 4.206915 3.060133 4.333458 4.827905 5.295096 4.360132 4.984432 6.125834 6.393121 6.084823 3.743460 4.362053 3.805646 2.981589 2.600877 1.790927 1.793664 0.000000 2.562169 5.854303 4.489694 6.616305 6.116389 8.056289 7.647760 8.256098 3.541681 4.245815 5.072108 2.170684 1.101274 6.583221 6.232155 6.791175 5.946322 5.673886 8.679654 8.603822 8.209321 8.019869 9.351914 8.015260 4.225390 3.712260 4.101725 3.661079 5.280913 5.600861 4.499956 5.941166 0.000000 3.124754 5.206683 4.195344 5.793974 5.182899 7.110000 6.615138 7.105562 2.905229 4.261821 5.165732 2.168401 1.107474 6.133993 5.201154 6.181943 5.182109 4.482048 7.673352 7.824022 7.360267 6.871656 8.181411 6.687567 3.515027 2.596998 3.863726 4.134587 5.353355 5.541603 4.949008 6.108742 1.801238 0.000000 3.186277 4.658723 3.511301 5.672273 4.623222 6.968564 6.139768 6.953183 2.853531 2.973459 4.534132 2.176535 1.105971 5.365035 5.399121 6.075155 4.294043 4.237910 7.734540 7.475079 6.677197 6.418135 8.012690 6.787905 3.844904 2.697377 2.494385 2.720197 3.987806 5.231649 4.284955 5.265081 1.806770 1.776375 0.000000 C12H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,10,11,8,6,7,4,5,9,12,2,3,1/E:(2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:35O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s3;s1s9;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4479347 0.4113838 0.3902323 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= 36924 LenC2= 7121 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.74D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.566538060565 -544.704685733292 -0.138147672727 -544.849575731924 -0.144889998633 -543.930322244944 0.919253486981 -544.842204339929 -0.911882094985 -544.951672303428 -0.109467963499 -544.951675582604 -0.000003279176 -544.951805435358 -0.000129852755 -544.951809493298 -0.000004057940 -544.952100515532 -0.000291022234 -544.952100926917 -0.000000411386 -544.952100715667 0.000000211250 -544.952101048511 -0.000000332844 -544.952101054691 -0.000000006180 -544.952101055061 -0.000000000370 -544.952101055069 -0.000000000008 -544.952101055073 -0.000000000005 -544.952101055 17 5.419578175487e+02 -2.985885008276e+03 1.039001396153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597626. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.30D+02 3.76D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 2.23D+01 1.09D+00. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 1.60D-02 1.24D-02. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 4.92D-06 1.84D-04. 42 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 1.99D-10 1.60D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 8.88D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.554 0.692 124.420 0.783 0.481 110.809 215.456 12.456 214.655 -3.332 3.779 189.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2015.700S 2017-06-13T08:47:25.000+02:00 -18.74940 -9.98671 -9.92009 -9.89843 -9.89813 -9.89730 -9.88875 -9.88770 -9.88764 -9.88710 -9.88586 -9.88330 -9.87169 -0.94406 -0.76254 -0.72838 -0.68295 -0.66461 -0.65193 -0.62990 -0.61066 -0.55017 -0.53949 -0.49694 -0.49239 -0.45560 -0.43080 -0.41072 -0.40656 -0.40076 -0.38665 -0.38288 -0.37418 -0.36847 -0.36415 -0.36123 -0.33899 -0.33065 -0.32825 -0.32365 -0.31055 -0.30550 -0.30149 -0.29639 -0.29353 -0.28260 -0.27768 -0.26419 -0.25183 -0.24767 -0.19241 -0.06148 0.06892 0.08644 0.09752 0.09848 0.10099 0.10146 0.10959 0.11047 0.11723 0.12082 0.12288 0.13931 0.14455 0.15468 0.15672 0.16087 0.16685 0.17276 0.17858 0.18343 0.18548 0.18750 0.19783 0.20759 0.20917 0.21328 0.21614 0.22082 0.22417 0.22671 0.23544 0.24227 0.25479 0.26426 0.27113 0.27817 0.28823 0.30668 0.30983 0.31381 0.32333 0.33039 0.33382 0.34884 0.35159 0.36483 0.36865 0.37667 0.39507 0.40700 0.41456 0.42914 0.43798 0.44069 0.45205 0.45578 0.47373 0.48668 0.49656 0.50483 0.51896 0.52642 0.54929 0.55757 0.57576 0.59567 0.61477 0.68262 0.69523 0.72678 0.74701 0.78304 0.79579 0.83046 0.86168 0.86438 0.89291 0.92369 0.94453 0.96104 0.96550 0.97725 0.99616 1.01869 1.03280 1.05254 1.07500 1.08938 1.10686 1.11352 1.11530 1.14042 1.14685 1.15393 1.16225 1.17412 1.18371 1.21160 1.22147 1.26371 1.27463 1.29436 1.32521 1.34685 1.37267 1.40574 1.48053 1.49479 1.68595 22.42416 22.49386 22.56840 22.60749 22.62159 22.63862 22.65431 22.67501 22.67784 22.69222 22.70842 22.71518 41.54666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 H H H H -0.210889 0.014090 0.354885 -0.466121 -0.476097 -0.415137 -0.410879 -0.380650 -0.546490 -0.789193 -0.753011 0.189031 -0.788376 0.178722 0.199994 0.208375 0.216180 0.190401 0.197987 0.192883 0.192621 0.196867 0.199382 0.187647 0.244252 0.213380 0.213985 0.225160 0.217454 0.212891 0.252759 0.199344 0.253609 0.237557 0.247387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.210889 0.192812 0.354885 -0.057752 -0.069515 -0.024267 -0.021391 0.006380 -0.088857 -0.132594 -0.088018 0.189031 -0.049823 0.00000 -9.00667955e-01 -9.05839227e-01 4.36647943e-02 1.50553678e+02 6.92431266e-01 1.24420222e+02 7.83192166e-01 4.81343708e-01 1.10809242e+02 -0.0007 -0.0005 -0.0001 4.0438 12.7635 19.4244 37.2563 63.7164 81.2123 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9317 63.5673 81.1939 95.8448 139.5556 165.1446 197.9007 212.1259 216.6394 238.0687 281.7807 293.1324 318.9134 350.8485 368.2701 390.7127 433.2037 434.2803 450.8411 470.5373 513.8287 522.4165 612.8874 727.4220 783.5015 787.1359 819.8158 843.8554 874.4679 893.0955 895.8186 915.7586 918.1427 934.5004 944.2267 966.0059 1006.1159 1017.8302 1022.6217 1057.0442 1060.0850 1072.3813 1113.9777 1116.3530 1126.9396 1178.9973 1183.2343 1189.6454 1218.1201 1249.9422 1261.9763 1269.5712 1271.4061 1291.1104 1304.9424 1310.2935 1332.9727 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