Gaussian 09 GINC-KIMIK2023 CBGUSER 000251460 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.19169999999974 0 1 AuxInfo=1/0/N:24,21,22,25,20,18,19,23,10,15,13,14,17,9,11,12,16,7,8,1,2,3,4,5,6/E:(2,3)(6,7)(11,12)(15,16)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1,25.1/rA:37O1O1OO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s1s7;s2s7;s11;s12s13;s10;s3s4s9;s8s15;s13;s14;s15;s18;s19s21;s17;s20;s23s24;s9;s10;s10;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12118.inp" -scrdir="/scratch/" chk=000251460.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 000251460 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 11 12 16 37 16 8 8 9 11 12 17 10 16 26 15 27 28 13 14 14 18 19 17 20 23 21 29 22 30 24 31 22 32 33 25 34 25 35 36 1.1995 1.2036 1.3727 0.997 1.2052 1.2207 1.2223 1.4734 1.4541 1.4437 1.4767 1.5382 1.5358 1.1413 1.5 1.1208 1.1167 1.4987 1.5008 1.4233 1.3781 1.3781 1.4093 1.4081 1.4112 1.4158 1.0913 1.4158 1.091 1.3924 1.0952 1.3897 1.0917 1.0916 1.3895 1.097 1.4029 1.0918 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 11 5 5 6 7 7 7 10 10 16 9 9 9 15 15 27 1 1 7 2 2 7 11 11 14 12 12 13 10 10 17 3 3 4 8 8 15 13 13 21 14 14 22 15 15 24 18 18 22 19 19 21 17 17 25 20 20 25 23 23 24 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 11 12 12 6 17 17 10 16 26 16 26 26 15 27 28 27 28 28 7 13 13 7 14 14 14 18 18 13 19 19 17 20 20 4 9 9 15 23 23 21 29 29 22 30 30 24 31 31 22 32 32 21 33 33 25 34 34 25 35 35 24 36 36 112.5969 122.0568 125.3207 112.349 123.9746 117.2505 118.7748 112.9902 108.4379 108.2616 110.8404 109.286 106.8063 112.7173 107.762 109.6836 110.8906 110.5637 104.8968 123.4665 131.9193 104.6006 124.5971 130.6248 104.7486 109.1219 129.6109 121.2654 109.1792 129.6177 121.2019 123.7265 118.2161 118.0451 120.3606 110.1763 129.4427 122.9133 116.3715 120.7114 117.6474 121.4936 120.8587 117.6788 121.4778 120.843 121.1771 118.9321 119.8908 121.1011 118.8614 120.0373 121.1054 118.8741 120.0202 120.1439 119.1882 120.6673 120.2763 119.9443 119.7792 119.6442 120.1854 120.17 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 11 11 11 12 12 12 9 9 12 12 9 9 11 11 5 5 6 6 7 7 7 16 16 16 26 26 26 7 7 10 10 26 26 9 9 27 27 28 28 1 1 7 7 2 2 7 7 11 11 18 18 11 11 14 14 12 12 13 13 10 10 20 20 10 10 17 17 8 8 15 15 13 13 29 29 14 14 30 30 15 15 31 31 18 18 32 32 17 17 34 34 20 20 35 35 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 16 16 9 9 9 9 9 9 11 11 11 11 12 12 12 12 17 17 17 17 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 4 9 10 16 26 10 16 26 1 13 1 13 2 14 2 14 15 23 15 23 15 27 28 15 27 28 15 27 28 3 4 3 4 3 4 17 20 17 20 17 20 14 18 14 18 13 19 13 19 12 19 12 19 21 29 21 29 22 30 22 30 8 23 8 23 24 31 24 31 25 34 25 34 22 32 22 32 21 33 21 33 25 35 25 35 19 33 19 33 24 36 24 36 23 36 23 36 1.568 -176.9377 137.1617 -99.552 15.9764 -49.3122 73.9741 -170.4975 -6.6649 174.536 179.0437 0.2446 7.5833 -174.2106 -178.3471 -0.141 -163.0189 16.2802 17.1329 -163.568 -58.3794 178.9345 65.2754 179.6742 56.988 -56.671 62.224 -60.4621 -174.1212 -159.0481 22.6215 -34.476 147.1936 84.4808 -93.8496 -80.0515 101.2509 40.8647 -137.8329 156.7825 -21.9151 -178.9089 1.5843 -0.2553 -179.7621 178.026 -2.3771 -0.0283 179.5686 0.1794 -179.4576 179.7349 0.0979 179.4377 -0.3556 -0.0171 -179.8105 -179.6586 0.0879 -0.1038 179.6427 0.3951 -178.8744 179.0948 -0.1748 179.1793 -0.8163 0.4067 -179.589 -179.5396 0.2062 -0.224 179.5218 -0.0522 -179.8561 179.7426 -0.0613 0.0344 179.8451 -179.7138 0.0969 -0.2413 179.872 179.7543 -0.1324 0.0444 -179.7642 179.846 0.0374 0.3958 -179.8331 -179.3462 0.4249 -0.1673 -179.9384 179.7197 -0.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 15225 NPrTT= 79962 LenC2= 13250 LenP2D= 42266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.14D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00323 0.00370 0.00694 0.00951 0.01049 0.01107 0.01278 0.01510 0.01645 0.01708 0.01723 0.01987 0.02032 0.02046 0.02054 0.02056 0.02064 0.02088 0.02118 0.02124 0.02128 0.02161 0.02197 0.02219 0.03303 0.03858 0.03952 0.04270 0.04403 0.05223 0.05483 0.05664 0.06554 0.09125 0.10459 0.13262 0.15467 0.15910 0.15976 0.15993 0.16000 0.16000 0.16002 0.16004 0.16012 0.18639 0.19720 0.21316 0.22000 0.22014 0.22440 0.22609 0.22709 0.23304 0.24267 0.24509 0.24790 0.24975 0.25004 0.25018 0.25109 0.25412 0.25759 0.27356 0.28483 0.30668 0.31062 0.31190 0.31820 0.31936 0.32103 0.33019 0.33592 0.34250 0.34289 0.34603 0.34620 0.34635 0.34654 0.34685 0.34818 0.34913 0.35963 0.37383 0.39008 0.39635 0.40771 0.41593 0.42582 0.43865 0.45101 0.45946 0.46008 0.47406 0.47804 0.48137 0.48978 0.51062 0.64117 0.71103 0.94853 1.00706 1.02551 1.04616 RFO step: Lambda=-1.12682087D-07. 1 2 0.00125095 0.00000064 0.00000043 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.36870 2.37540 2.63639 1.88107 2.35530 2.43899 2.44506 2.76476 2.70599 2.69279 2.80955 2.95030 2.90656 2.09613 2.87399 2.07977 2.08348 2.82631 2.82867 2.67620 2.65049 2.65072 2.69561 2.68511 2.67552 2.68185 2.06804 2.68194 2.06812 2.66530 2.07063 2.68017 2.06958 2.06963 2.65613 2.06551 2.67331 2.06953 2.06810 1.90875 2.14280 2.18211 1.95273 2.14849 2.05841 2.07627 1.99096 1.89951 1.85793 1.96852 1.87874 1.86021 1.96578 1.85341 1.89488 1.95402 1.90024 1.89330 2.17605 2.26598 1.84115 2.18306 2.25729 1.84264 1.89339 2.26878 2.12099 1.89478 2.26925 2.11915 2.19978 2.05790 2.02517 2.14650 1.93780 2.19802 2.13115 2.01478 2.13715 2.05075 2.10872 2.12370 2.05132 2.10912 2.12271 2.13446 2.05921 2.08947 2.11185 2.08832 2.08302 2.11231 2.08806 2.08281 2.09015 2.07068 2.12235 2.09589 2.08955 2.09772 2.08333 2.09395 2.10589 0.01866 -3.08061 2.19146 -1.87667 0.12220 -1.07229 1.14276 -3.14154 -0.09825 3.04696 -3.13210 0.01311 0.11988 -3.04132 -3.13235 -0.01036 -2.78335 0.34313 0.36518 -2.79153 -0.94449 -3.08917 1.16125 -3.12326 1.01524 -1.01752 1.11287 -1.03181 -3.06457 -2.91501 0.27043 -0.68719 2.49825 1.37078 -1.72697 -1.46237 1.70804 0.62492 -2.48785 2.71815 -0.39462 3.13480 0.00180 -0.01067 3.13953 3.12404 -0.02037 0.00319 -3.14122 0.00466 -3.13440 3.13852 -0.00054 3.13125 -0.00605 -0.00078 -3.13808 -3.13674 -0.00264 0.00172 3.13582 0.00477 -3.12065 3.11801 -0.00740 3.13448 0.00241 0.01882 -3.11325 -3.13676 0.00101 -0.01035 3.12743 0.00087 -3.13751 3.13813 -0.00025 -0.00162 3.13593 -3.13566 0.00189 -0.01256 3.13470 3.11935 -0.01658 0.00034 -3.13722 3.13873 0.00117 0.01710 -3.13034 -3.12056 0.01518 -0.00607 3.14141 3.12984 -0.00587 0.00005 0.00012 -0.00005 -0.00001 0.00007 0.00003 0.00003 0.00000 0.00004 -0.00008 0.00001 -0.00007 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00002 -0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00008 -0.00009 -0.00011 -0.00001 -0.00001 -0.00002 0.00028 -0.00013 -0.00002 0.00010 0.00004 -0.00004 -0.00007 -0.00001 -0.00008 0.00006 0.00003 0.00008 -0.00013 0.00005 -0.00005 0.00008 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00012 -0.00010 0.00006 -0.00007 0.00001 -0.00014 -0.00007 0.00022 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00014 0.00009 0.00005 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00147 0.00136 0.00120 0.00103 0.00092 0.00076 -0.00054 -0.00043 -0.00016 -0.00005 0.00050 0.00056 0.00009 0.00015 0.00078 0.00099 0.00094 0.00115 -0.00042 -0.00043 -0.00049 -0.00030 -0.00031 -0.00037 -0.00031 -0.00032 -0.00038 0.00080 0.00078 0.00064 0.00062 0.00088 0.00086 -0.00075 -0.00065 -0.00066 -0.00057 -0.00074 -0.00065 0.00004 0.00001 -0.00007 -0.00011 -0.00013 0.00006 -0.00019 0.00000 0.00016 -0.00001 0.00019 0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00020 -0.00016 0.00001 0.00005 0.00056 0.00034 0.00047 0.00025 -0.00019 -0.00004 -0.00011 0.00004 -0.00041 -0.00034 -0.00020 -0.00013 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00007 -0.00004 -0.00007 -0.00001 -0.00022 -0.00016 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00006 -0.00004 0.00012 0.00010 0.00005 0.00003 2.36875 2.37553 2.63629 1.88109 2.35536 2.43903 2.44510 2.76481 2.70612 2.69259 2.80971 2.95000 2.90653 2.09610 2.87403 2.07975 2.08351 2.82622 2.82865 2.67622 2.65053 2.65073 2.69551 2.68512 2.67545 2.68184 2.06804 2.68194 2.06811 2.66533 2.07064 2.68017 2.06958 2.06964 2.65620 2.06550 2.67330 2.06953 2.06810 1.90865 2.14266 2.18225 1.95270 2.14866 2.05833 2.07618 1.99085 1.89950 1.85792 1.96850 1.87902 1.86008 1.96576 1.85351 1.89492 1.95399 1.90017 1.89329 2.17596 2.26604 1.84117 2.18314 2.25716 1.84269 1.89334 2.26886 2.12095 1.89479 2.26921 2.11918 2.19976 2.05802 2.02508 2.14655 1.93774 2.19803 2.13101 2.01471 2.13736 2.05075 2.10873 2.12370 2.05131 2.10910 2.12275 2.13444 2.05926 2.08944 2.11186 2.08833 2.08299 2.11232 2.08808 2.08278 2.09001 2.07076 2.12240 2.09594 2.08950 2.09772 2.08332 2.09394 2.10591 0.01868 -3.08061 2.19293 -1.87531 0.12341 -1.07126 1.14368 -3.14079 -0.09879 3.04653 -3.13226 0.01306 0.12038 -3.04076 -3.13226 -0.01022 -2.78257 0.34412 0.36612 -2.79039 -0.94491 -3.08960 1.16076 -3.12357 1.01492 -1.01790 1.11256 -1.03213 -3.06495 -2.91422 0.27120 -0.68655 2.49887 1.37166 -1.72611 -1.46312 1.70739 0.62426 -2.48842 2.71741 -0.39527 3.13484 0.00182 -0.01074 3.13942 3.12391 -0.02031 0.00300 -3.14122 0.00482 -3.13441 3.13872 -0.00052 3.13124 -0.00603 -0.00082 -3.13809 -3.13694 -0.00280 0.00173 3.13588 0.00532 -3.12031 3.11848 -0.00715 3.13429 0.00237 0.01872 -3.11320 -3.13717 0.00067 -0.01055 3.12730 0.00090 -3.13749 3.13812 -0.00026 -0.00164 3.13594 -3.13572 0.00185 -0.01263 3.13469 3.11913 -0.01674 0.00034 -3.13725 3.13874 0.00115 0.01711 -3.13031 -3.12062 0.01515 -0.00595 3.14151 3.12989 -0.00584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.005091 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.539700e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 11 12 16 37 16 8 8 9 11 12 17 10 16 26 15 27 28 13 14 14 18 19 17 20 23 21 29 22 30 24 31 22 32 33 25 34 25 35 36 1.2535 1.257 1.3951 0.9954 1.2464 1.2907 1.2939 1.4631 1.4319 1.425 1.4867 1.5612 1.5381 1.1092 1.5208 1.1006 1.1025 1.4956 1.4969 1.4162 1.4026 1.4027 1.4265 1.4209 1.4158 1.4192 1.0944 1.4192 1.0944 1.4104 1.0957 1.4183 1.0952 1.0952 1.4056 1.093 1.4147 1.0951 1.0944 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 9 9 11 5 5 6 7 7 7 10 10 16 9 9 9 15 15 27 1 1 7 2 2 7 11 11 14 12 12 13 10 10 17 3 3 4 8 8 15 13 13 21 14 14 22 15 15 24 18 18 22 19 19 21 17 17 25 20 20 25 23 23 24 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 11 12 12 6 17 17 10 16 26 16 26 26 15 27 28 27 28 28 7 13 13 7 14 14 14 18 18 13 19 19 17 20 20 4 9 9 15 23 23 21 29 29 22 30 30 24 31 31 22 32 32 21 33 33 25 34 34 25 35 35 24 36 36 109.3631 122.7736 125.0258 111.8835 123.0994 117.9381 118.9613 114.0734 108.8342 106.4516 112.7878 107.6439 106.582 112.6308 106.1927 108.5686 111.9572 108.8755 108.4781 124.6784 129.8312 105.49 125.0803 129.3333 105.5752 108.4832 129.9914 121.5235 108.5629 130.0185 121.4183 126.0383 117.9088 116.034 122.9852 111.028 125.9372 122.1061 115.4384 122.4496 117.4994 120.821 121.6791 117.5322 120.844 121.6224 122.2956 117.9843 119.7179 120.9998 119.6518 119.3482 121.0266 119.6368 119.3363 119.7567 118.6411 121.6018 120.0859 119.7226 120.1908 119.3657 119.9746 120.6588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 37 37 11 11 11 12 12 12 9 9 12 12 9 9 11 11 5 5 6 6 7 7 7 16 16 16 26 26 26 7 7 10 10 26 26 9 9 27 27 28 28 1 1 7 7 2 2 7 7 11 11 18 18 11 11 14 14 12 12 13 13 10 10 20 20 10 10 17 17 8 8 15 15 13 13 29 29 14 14 30 30 15 15 31 31 18 18 32 32 17 17 34 34 20 20 35 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 16 16 9 9 9 9 9 9 11 11 11 11 12 12 12 12 17 17 17 17 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 4 9 10 16 26 10 16 26 1 13 1 13 2 14 2 14 15 23 15 23 15 27 28 15 27 28 15 27 28 3 4 3 4 3 4 17 20 17 20 17 20 14 18 14 18 13 19 13 19 12 19 12 19 21 29 21 29 22 30 22 30 8 23 8 23 24 31 24 31 25 34 25 34 22 32 22 32 21 33 21 33 25 35 25 35 19 33 19 33 24 36 24 36 23 36 23 1.069 -176.5062 125.5614 -107.5255 7.0018 -61.4376 65.4755 -179.9972 -5.6292 174.5779 -179.4561 0.751 6.8687 -174.2546 -179.4703 -0.5937 -159.4741 19.6597 20.9231 -159.9432 -54.1153 -176.9966 66.5347 -178.9499 58.1688 -58.2999 63.763 -59.1184 -175.587 -167.0179 15.4942 -39.3729 143.1392 78.5397 -98.9482 -83.7877 97.8637 35.8052 -142.5434 155.7384 -22.6102 179.6107 0.1034 -0.6111 179.8815 178.9943 -1.1672 0.1828 -179.9787 0.267 -179.5881 179.8242 -0.0309 179.4071 -0.3467 -0.0447 -179.7986 -179.7219 -0.1513 0.0987 179.6694 0.2731 -178.7999 178.649 -0.4239 179.5924 0.1381 1.0785 -178.3758 -179.7233 0.058 -0.5929 179.1884 0.0499 -179.7661 179.8015 -0.0145 -0.0929 179.6753 -179.66 0.1082 -0.7194 179.6049 178.7257 -0.95 0.0194 -179.7495 179.836 0.0671 0.9795 -179.3554 -178.7951 0.87 -0.3478 179.9895 179.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19169999999974 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5.812287 2.606691 5.485245 4.788682 5.877073 6.690049 6.826596 7.263098 3.463524 6.914612 2.163974 7.576023 8.361272 3.903350 8.634958 8.984619 1.093021 3.438231 2.186413 5.079801 4.938527 5.568406 7.541415 8.884643 4.998771 9.359200 9.921212 0.000000 6.085995 5.038906 7.442653 7.576354 6.041100 6.163278 5.077701 5.381142 5.502513 4.693471 5.493617 4.939832 5.591014 5.276189 3.462618 6.846546 3.897150 6.360399 5.787197 2.172620 6.783331 6.525771 3.429676 1.095149 2.181465 5.902773 5.513059 4.648345 6.884865 5.931476 2.496631 7.579196 7.171755 4.352056 0.000000 6.316806 6.887736 8.223378 8.671052 4.771187 5.750839 6.128609 4.624336 6.277171 5.491507 6.218695 6.522924 6.663929 6.839060 3.973260 7.777220 3.433521 7.274585 7.597867 3.443038 7.988649 8.135484 2.170336 2.185831 1.094389 6.240410 6.022550 5.893446 7.441566 7.992522 4.347021 8.655021 8.892885 2.525195 2.523453 0.000000 5.668261 4.752897 0.995421 2.406130 6.808550 4.639458 4.392911 5.725739 3.289303 3.767424 5.412064 4.938335 6.444169 6.210727 5.254199 1.964205 6.031093 7.721138 7.322823 6.216799 8.642813 8.470191 7.438055 7.583631 8.121186 3.648576 3.389742 3.841600 8.127122 7.450570 6.042298 9.653278 9.380426 8.098760 8.359669 9.212656 0.000000 0.3206477 0.1734404 0.1428147 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= 264 264 265 265 265 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 79962 LenC2= 13229 LenP2D= 42110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.38D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1213.70506540418 -1212.94949578721 0.755569616969 -1211.65915576555 1.290340021661 -1213.95677651828 -2.297620752730 -1214.15145640624 -0.194679887959 -1214.11377216585 0.037684240386 -1214.24851137163 -0.134739205780 -1214.29331343265 -0.044802061022 -1214.29444240208 -0.001128969430 -1214.29501581416 -0.000573412078 -1214.29504053112 -0.000024716960 -1214.29504741287 -0.000006881749 -1214.29505025680 -0.000002843930 -1214.29505223913 -0.000001982332 -1214.29507927237 -0.000027033233 -1214.29507954711 -0.000000274741 -1214.29507936001 0.000000187099 -1214.29507970009 -0.000000340079 -1214.29507989105 -0.000000190968 -1214.29507989568 -0.000000004622 -1214.29507989616 -0.000000000482 -1214.29507989625 -0.000000000086 -1214.29507989625 -0.000000000009 -1214.29507990 23 1.210161471160e+03 -7.205558598181e+03 2.597805469241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49072711e+00 1.53012979e+00 -1.14925670e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.031188794 -0.003721665 0.073190121 -0.011357287 -0.018361938 -0.076419846 -0.026767751 -0.009044473 -0.009858346 0.063240856 -0.021416563 0.018962464 -0.079732066 0.038381706 0.036370460 0.031302433 -0.087254916 0.019947551 0.003855928 0.001988750 0.003319050 0.034461808 0.041764305 -0.043594726 0.005960322 0.000220904 0.011945473 -0.014282164 -0.016173514 -0.015641219 0.025569148 0.000894782 -0.079400518 0.008484847 0.014608284 0.082481296 -0.012482341 -0.008120786 -0.011460890 -0.015776886 -0.006257371 0.011099426 0.001893212 -0.009702566 -0.000630912 -0.041710169 0.019545950 -0.009840104 0.004363565 0.015966013 -0.005978311 0.008713096 0.006015825 0.011466945 0.010950780 0.004024367 -0.010211828 0.005411919 -0.003356393 -0.005156466 0.002647206 0.003844709 0.017411103 0.006310808 0.000484232 -0.016708061 -0.012026109 -0.001478553 0.012123108 0.004503810 0.010671252 -0.006494943 0.000272564 0.010033287 -0.002016370 0.010980683 -0.001629446 -0.016828941 0.010713777 0.005917211 0.003024381 -0.001141090 0.004967371 0.008945045 -0.000952640 -0.000121393 0.002156199 -0.000369058 -0.000553726 -0.002502699 -0.001616388 -0.000945169 0.000314286 0.002271856 0.001137448 0.000552457 0.002415819 0.001049443 -0.000319126 0.001366400 -0.001959881 -0.001221461 0.001309695 0.001380933 -0.001646174 -0.000997585 0.003048170 0.000586482 0.003399797 0.004153409 0.002035094 0.087254916 0.023676592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1214.32696065180 -1214.32701382439 -0.000053172596 -1214.32700636821 0.000007456184 -1214.32701426464 -0.000007896426 -1214.32701438425 -0.000000119610 -1214.32701449777 -0.000000113521 -1214.32701450543 -0.000000007662 -1214.32701450600 -0.000000000568 -1214.32701450599 0.000000000002 -1214.32701450600 -0.000000000006 -1214.32701451 10 1.208821122605e+03 -7.161293341026e+03 2.576493307223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824211 -18.805193 -18.804571 -18.779841 -18.779827 -18.779006 -14.215797 -14.067637 -10.051624 -10.037339 -10.036534 -9.983370 -9.978965 -9.958895 -9.948828 -9.948434 -9.944270 -9.944096 -9.943033 -9.942705 -9.941765 -9.940677 -9.938136 -9.934731 -9.925339 -1.114451 -1.032078 -0.997108 -0.979154 -0.958083 -0.951877 -0.898541 -0.825720 -0.818226 -0.765558 -0.745733 -0.728276 -0.716342 -0.698288 -0.655694 -0.629066 -0.624480 -0.613579 -0.575682 -0.571978 -0.562053 -0.545709 -0.521861 -0.500052 -0.485757 -0.479018 -0.471645 -0.463008 -0.460068 -0.452780 -0.443017 -0.435223 -0.428244 -0.425014 -0.421609 -0.418272 -0.412780 -0.404229 -0.395162 -0.388504 -0.387238 -0.373921 -0.364557 -0.363620 -0.354289 -0.351803 -0.347516 -0.342276 -0.340855 -0.334664 -0.330030 -0.288494 -0.273011 -0.268262 -0.265032 -0.262937 -0.262576 -0.254922 -0.253452 -0.251883 -0.243843 -0.239968 -0.233941 -0.141478 -0.130315 -0.085773 -0.071464 -0.063151 -0.054698 -0.028533 0.001887 0.030145 0.048785 0.064206 0.080086 0.089779 0.091506 0.092931 0.098831 0.102608 0.107533 0.111484 0.115206 0.121096 0.126602 0.128826 0.136518 0.145802 0.151360 0.158383 0.160117 0.170627 0.181115 0.183530 0.189296 0.195839 0.204559 0.208759 0.214203 0.222363 0.232179 0.237730 0.244064 0.248190 0.252892 0.258535 0.261851 0.262460 0.276850 0.279084 0.283716 0.296560 0.303079 0.306201 0.309741 0.316676 0.322726 0.324919 0.326518 0.334805 0.335168 0.340354 0.343984 0.346593 0.349219 0.360279 0.366075 0.368647 0.372556 0.379412 0.384290 0.390984 0.403481 0.409801 0.415914 0.416684 0.425035 0.430152 0.438948 0.449510 0.455451 0.462276 0.467959 0.479655 0.486302 0.487750 0.501601 0.517759 0.522229 0.523424 0.536902 0.544106 0.547389 0.559652 0.577850 0.590622 0.590848 0.593257 0.604309 0.610241 0.617460 0.622453 0.630968 0.638071 0.651273 0.666021 0.675688 0.684924 0.692979 0.709612 0.713027 0.733824 0.739906 0.752751 0.776501 0.781978 0.793941 0.798711 0.806916 0.825679 0.833467 0.849149 0.866312 0.881601 0.883163 0.893770 0.898360 0.909803 0.917756 0.929979 0.935081 0.952671 0.964882 0.986336 0.996299 1.002970 1.006723 1.023530 1.060372 1.082009 1.100213 1.116043 1.126901 1.149282 1.159713 1.173293 1.196064 1.200834 1.223630 1.262465 1.266729 1.300712 1.326586 1.381071 1.425002 1.433303 1.480378 1.525460 1.577357 1.600666 1.674767 1.731596 1.750917 1.752957 22.237190 22.295517 22.417801 22.461183 22.516111 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0.25624 0.38940 0.36659 1.13276 0.85882 0.99170 0.93125 0.92753 1.24675 1.11098 0.23701 0.39432 0.36674 1.13274 0.85884 0.98871 0.93786 1.24193 0.90946 1.14026 0.40040 0.20722 0.38704 1.15922 0.83091 0.81936 0.74901 1.00427 1.09125 0.98405 0.18797 0.36323 0.08299 1.15967 0.83046 0.89406 0.65860 0.96549 0.96292 0.97630 0.14707 0.13040 0.25897 1.17431 0.81399 0.73247 0.61733 0.81409 0.82359 0.97792 0.00020 0.02927 0.14659 1.17422 0.81411 0.71942 0.73774 0.91218 0.86809 0.90857 0.22456 0.08052 0.17794 1.17455 0.81384 0.79465 0.22697 0.88077 0.76813 0.83550 0.14415 0.16448 0.10411 1.17454 0.81379 0.79218 0.24918 0.86258 0.77666 0.84600 0.15436 0.14078 0.08696 1.17431 0.81376 0.75037 0.50283 0.88197 0.82559 0.91670 0.00441 0.15054 -0.20096 1.17431 0.81376 0.75076 0.49994 0.89662 0.81677 0.91100 -0.00864 0.14582 -0.21311 1.17442 0.81388 0.75807 0.39093 0.81896 0.92025 0.83183 -0.02150 -0.13824 -0.01264 1.17467 0.81390 0.80958 0.22530 0.80951 0.89675 0.71665 0.07097 0.12961 0.18216 1.17438 0.81379 0.75957 0.44756 0.85046 0.88983 0.82972 0.06359 -0.09489 0.09326 1.17439 0.81401 0.75582 0.56168 0.88136 0.78022 0.94669 0.08055 0.17665 0.18247 1.17439 0.81401 0.75544 0.55987 0.88089 0.78177 0.94632 0.07491 0.18137 0.19220 1.17439 0.81400 0.75485 0.56367 0.84343 0.91792 0.85159 0.21009 0.03056 0.20628 1.17444 0.81415 0.75945 0.52690 0.89544 0.78991 0.90893 0.10095 0.21662 0.02431 1.17444 0.81415 0.75951 0.52521 0.90661 0.78346 0.90406 0.15589 0.18762 -0.00119 1.17438 0.81399 0.75627 0.57200 0.85654 0.90290 0.85355 0.17589 0.07750 0.17332 1.17444 0.81409 0.75894 0.54097 0.83054 0.92983 0.83616 0.14344 0.05528 0.15588 1.17440 0.81413 0.75511 0.54800 0.83251 0.94592 0.83085 0.09511 0.13327 0.08931 0.49555 0.16640 0.50457 0.20946 0.51003 0.22929 0.51056 0.21794 0.51088 0.21809 0.51308 0.21801 0.51404 0.24543 0.51411 0.24584 0.50665 0.21066 0.51439 0.24499 0.51384 0.24250 0.47065 0.13931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.189004 -0.203463 -0.407730 -0.207522 -0.197855 -0.204466 -0.272267 0.016062 -0.129751 -0.617340 0.092847 0.102950 0.180482 0.212784 0.464052 0.170902 0.172721 -0.353826 -0.361172 -0.366773 -0.211102 -0.209746 -0.356337 -0.239573 -0.218607 0.338049 0.285966 0.260681 0.271499 0.271033 0.268916 0.240529 0.240058 0.282681 0.240616 0.243663 0.390045 0.00000 1.53802531e+00 1.66295208e+00 -1.13365074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9093 4.2268 -2.8815 6.4382 -138.9091 -124.7290 -149.3432 9.4538 11.1108 0.4223 -1.2487 12.9314 -11.6827 9.4538 11.1108 0.4223 203.3472 -30.8217 -2.2399 -55.9372 64.6465 -26.6823 23.1653 15.8246 -13.4509 -1.9929 -6118.8589 -2233.4811 -1349.9312 278.8308 144.6404 93.8471 45.4896 23.9041 15.5571 -1445.5269 -1252.5490 -660.4246 74.5336 24.3145 62.0084 0 -1214.3270145 7.083E-9 3.489E-5 -0.928376,9.6142029,-8.6858268,7.0286904,8.2606269,0.3139999 C01 [X(C17H12N2O6)] 1.5380253 1.6629521 -1.1336507 @ -0.000034299 -0.000000681 0.000033820 -0.000004265 -0.000029004 -0.000113779 0.000021324 0.000044040 0.000010425 0.000069358 -0.000014772 0.000020470 -0.000019062 0.000038535 -0.000005979 0.000051266 -0.000018796 -0.000017446 0.000022672 -0.000002062 -0.000116449 -0.000021938 -0.000045020 0.000035770 -0.000077575 0.000001433 0.000029079 0.000038786 -0.000067593 0.000023348 0.000079498 0.000024411 -0.000009049 -0.000064836 0.000061085 0.000171668 -0.000050583 -0.000020374 0.000017798 0.000009409 -0.000023113 -0.000012912 -0.000023541 -0.000019445 0.000027032 -0.000080241 -0.000026488 -0.000021828 0.000046002 0.000046372 -0.000056754 0.000021690 0.000021886 0.000000715 0.000008159 0.000006584 -0.000009493 0.000013582 -0.000008872 0.000001259 -0.000006172 0.000007738 0.000017843 0.000002875 0.000004760 -0.000017875 -0.000045616 -0.000026301 0.000038017 -0.000004966 0.000008065 0.000000199 0.000012728 0.000012961 -0.000013073 0.000027192 -0.000008440 -0.000022124 0.000013007 0.000004751 0.000003188 0.000000092 0.000008420 -0.000002305 -0.000002527 0.000003645 0.000002545 -0.000007558 -0.000001915 -0.000004220 -0.000000705 0.000000612 -0.000004352 0.000004695 0.000008451 -0.000005457 0.000003512 0.000010692 0.000002281 -0.000003035 -0.000007940 -0.000000486 0.000000582 -0.000002132 -0.000004417 -0.000008594 -0.000000128 0.000001102 0.000009085 0.000008634 0.000001440 328.19169999999974 AuxInfo=1/0/N:24,21,22,25,20,18,19,23,10,15,13,14,17,9,11,12,16,7,8,1,2,3,4,5,6/E:(2,3)(6,7)(11,12)(15,16)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1,25.1/rA:37O1O1OO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s1s7;s2s7;s11;s12s13;s10;s3s4s9;s8s15;s13;s14;s15;s18;s19s21;s17;s20;s23s24;s9;s10;s10;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000251460 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19169999999974 0 1 AuxInfo=1/0/N:24,21,22,25,20,18,19,23,10,15,13,14,17,9,11,12,16,7,8,1,2,3,4,5,6/E:(2,3)(6,7)(11,12)(15,16)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1,25.1/rA:37O1O1OO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s1s7;s2s7;s11;s12s13;s10;s3s4s9;s8s15;s13;s14;s15;s18;s19s21;s17;s20;s23s24;s9;s10;s10;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13032.inp" -scrdir="/scratch/" chk=000251460-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 000251460 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000036 0.037580 0.012164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.6519316628 274 648 274 88 88 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19169999999974 AuxInfo=1/0/N:24,21,22,25,20,18,19,23,10,15,13,14,17,9,11,12,16,7,8,1,2,3,4,5,6/E:(2,3)(6,7)(11,12)(15,16)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1,25.1/rA:37O1O1OO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s1s7;s2s7;s11;s12s13;s10;s3s4s9;s8s15;s13;s14;s15;s18;s19s21;s17;s20;s23s24;s9;s10;s10;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709585 0.000000 4.983151 4.223528 0.000000 4.118575 3.373007 2.322308 0.000000 5.509571 7.347103 5.914325 7.203118 0.000000 4.105429 5.782085 3.761323 5.018756 2.272393 0.000000 2.379940 2.381066 3.665040 2.785786 5.799607 4.123617 0.000000 4.513705 6.087071 4.789770 5.969026 1.290657 1.293868 4.547247 0.000000 2.945942 2.994863 2.419089 2.483815 4.953220 3.005895 1.463050 3.671856 0.000000 4.127535 3.204801 2.803054 3.698094 4.355255 2.814882 2.537992 3.111548 1.561232 0.000000 1.253460 3.570121 4.733621 3.599231 6.024183 4.533578 1.431950 4.893778 2.541484 3.707231 0.000000 3.563584 1.257009 4.336323 3.172480 6.939684 5.370882 1.424964 5.685013 2.562061 3.211881 2.366866 0.000000 2.491912 3.590219 5.849820 4.344586 7.319772 5.967216 2.330513 6.208624 3.742032 4.762786 1.495617 2.365561 0.000000 3.586749 2.491163 5.661371 4.138184 7.791413 6.370140 2.327353 6.601084 3.750049 4.543152 2.363348 1.496870 1.416183 0.000000 4.137150 3.862267 4.271798 4.967978 3.668902 2.903652 3.013626 2.549419 2.564708 1.520850 3.818367 3.671359 4.775432 4.707803 0.000000 3.891360 3.267049 1.395119 1.246370 6.070496 3.901143 2.441135 4.836679 1.538083 2.581335 3.478955 3.128064 4.504995 4.346756 3.934625 0.000000 4.337281 5.227138 5.038461 5.912991 2.382074 2.397385 3.969849 1.486748 3.437112 2.626865 4.405634 4.868083 5.496039 5.726747 1.426455 4.832910 0.000000 3.201854 4.880133 7.165273 5.538782 8.244199 7.056846 3.708093 7.234116 5.076243 6.109954 2.626861 3.705694 1.402580 2.459652 5.979316 5.809446 6.538330 0.000000 4.877724 3.197282 6.851541 5.208328 9.081612 7.741017 3.704559 7.910061 5.089062 5.760448 3.703144 2.628404 2.458492 1.402702 5.869712 5.559810 6.929869 2.880726 0.000000 4.719708 3.600898 5.284239 5.631437 4.777360 4.306000 3.370855 3.807639 3.451641 2.520891 4.133978 3.527009 4.671799 4.366451 1.420899 4.774911 2.415142 5.791411 5.284762 0.000000 4.589584 5.265389 8.139939 6.373217 9.476625 8.317845 4.686081 8.447955 6.128881 7.061712 3.859673 4.274637 2.412359 2.798796 6.929914 6.762970 7.614457 1.419174 2.469963 6.507663 0.000000 5.265824 4.585871 8.005630 6.234277 9.846213 8.612123 4.684507 8.741050 6.133923 6.915424 4.271963 3.861525 2.797411 2.412922 6.883523 6.658635 7.782989 2.469595 1.419222 6.291740 1.418283 0.000000 5.053087 6.125652 6.443868 7.180129 2.734397 3.611324 4.950428 2.454247 4.698916 3.920418 5.158348 5.716231 6.045598 6.341321 2.491307 6.161529 1.415825 6.894618 7.415571 2.810974 7.893287 8.122417 0.000000 5.372709 4.790916 6.632257 6.937440 4.974221 5.086799 4.466667 4.286085 4.698764 3.842275 4.911058 4.604888 5.285134 5.120715 2.479863 6.106087 2.802070 6.168877 5.879966 1.410418 6.807353 6.680272 2.434545 0.000000 5.523737 5.944235 7.132862 7.625135 4.130216 4.811038 5.155873 3.760568 5.217586 4.397324 5.377301 5.603879 5.944674 6.071704 2.878883 6.704516 2.440402 6.714381 6.941748 2.447646 7.507306 7.608433 1.405566 1.414657 0.000000 2.451128 4.044280 2.796957 3.028258 4.313843 2.285013 2.071254 3.102032 1.109224 2.172008 2.559913 3.422028 3.994615 4.363529 2.817702 2.137724 3.220535 5.183838 5.757890 3.924406 6.399581 6.636615 4.469911 4.993942 5.222191 0.000000 4.736652 4.132813 2.434750 3.993121 4.005167 2.369827 3.434682 2.862291 2.146396 1.100565 4.524185 4.211184 5.709571 5.565006 2.185391 2.760005 2.853829 7.042803 6.804248 3.376395 8.060075 7.958391 4.230012 4.596732 4.943927 2.438591 0.000000 4.855009 2.580935 3.008010 3.754506 5.322116 3.884951 2.839097 4.124339 2.179287 1.102533 4.190494 3.005955 4.984462 4.444146 2.147902 2.799269 3.463195 6.366761 5.493733 2.590621 7.138107 6.771456 4.613145 3.988490 4.824838 3.077094 1.787731 0.000000 3.062554 5.766318 7.561826 6.020477 8.162863 7.080368 4.245228 7.254942 5.471978 6.566509 2.931733 4.539475 2.176631 3.452501 6.362076 6.247639 6.705785 1.094361 3.975029 6.319179 2.200664 3.468683 6.995968 6.607302 6.940637 5.357477 7.418802 6.977521 0.000000 5.763258 3.055925 7.032254 5.476852 9.602174 8.244570 4.240912 8.407113 5.494054 5.986576 4.537754 2.933639 3.451894 2.177017 6.182035 5.834817 7.367438 3.975073 1.094402 5.484966 3.468618 2.200147 7.880346 6.128969 7.326303 6.306307 7.017723 5.521260 5.069334 0.000000 5.050022 2.784942 5.193422 5.331001 5.752250 5.002065 3.264730 4.701689 3.511818 2.673528 4.225618 2.993430 4.537596 3.909710 2.163489 4.613398 3.408498 5.713461 4.675060 1.095731 6.256524 5.816541 3.906506 2.173049 3.438511 4.244835 3.626922 2.305757 6.403818 4.695763 0.000000 5.355944 6.355074 9.165561 7.357225 10.282431 9.212063 5.724314 9.312969 7.150147 8.103522 4.785633 5.368568 3.409790 3.893819 7.907251 7.783761 8.501387 2.179748 3.453970 7.469937 1.095172 2.175657 8.683411 7.652783 8.270289 7.344432 9.091546 8.214637 2.535784 4.365433 7.264618 0.000000 6.355733 5.350498 8.955236 7.144731 10.875837 9.675703 5.722141 9.776991 7.157818 7.879018 5.365900 4.787225 3.892466 3.410172 7.836182 7.623972 8.765894 3.453641 2.179654 7.138136 2.175553 1.095202 9.047642 7.454188 8.431825 7.705225 8.933001 7.650125 4.365728 2.534694 6.591645 2.491620 0.000000 5.568331 7.158631 7.117570 7.951275 2.360670 3.858952 5.812287 2.606692 5.485245 4.788682 5.877073 6.690049 6.826597 7.263098 3.463524 6.914612 2.163973 7.576023 8.361273 3.903350 8.634959 8.984619 1.093021 3.438231 2.186413 5.079801 4.938527 5.568406 7.541415 8.884643 4.998770 9.359200 9.921212 0.000000 6.085995 5.038906 7.442653 7.576354 6.041100 6.163278 5.077701 5.381142 5.502513 4.693470 5.493617 4.939832 5.591015 5.276189 3.462617 6.846545 3.897150 6.360399 5.787197 2.172620 6.783331 6.525771 3.429676 1.095149 2.181465 5.902773 5.513059 4.648345 6.884865 5.931476 2.496630 7.579196 7.171755 4.352056 0.000000 6.316807 6.887736 8.223378 8.671053 4.771188 5.750839 6.128609 4.624336 6.277172 5.491508 6.218696 6.522924 6.663930 6.839060 3.973260 7.777221 3.433521 7.274585 7.597867 3.443039 7.988650 8.135484 2.170336 2.185832 1.094390 6.240411 6.022551 5.893446 7.441566 7.992522 4.347021 8.655021 8.892886 2.525195 2.523453 0.000000 5.668260 4.752898 0.995422 2.406129 6.808549 4.639459 4.392911 5.725739 3.289303 3.767424 5.412064 4.938335 6.444169 6.210728 5.254199 1.964205 6.031093 7.721138 7.322823 6.216800 8.642813 8.470191 7.438055 7.583631 8.121187 3.648576 3.389742 3.841601 8.127122 7.450570 6.042299 9.653278 9.380426 8.098760 8.359669 9.212657 0.000000 C17H12N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19169999999974 AuxInfo=1/0/N:24,21,22,25,20,18,19,23,10,15,13,14,17,9,11,12,16,7,8,1,2,3,4,5,6/E:(2,3)(6,7)(11,12)(15,16)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1,25.1/rA:37O1O1OO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s1s7;s2s7;s11;s12s13;s10;s3s4s9;s8s15;s13;s14;s15;s18;s19s21;s17;s20;s23s24;s9;s10;s10;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3206477 0.1734404 0.1428147 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= 15225 NPrTT= 79962 LenC2= 13229 LenP2D= 42110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.38D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1213.71188138922 -1212.85953649938 0.852344889840 -1212.00811714446 0.851419354922 -1212.28864028645 -0.280523141985 -1214.18908440392 -1.900444117470 -1214.13516789290 0.053916511014 -1214.23338005916 -0.098212166254 -1214.31590091580 -0.082520856639 -1214.32042905640 -0.004528140601 -1214.32632815135 -0.005899094956 -1214.32688420992 -0.000556058567 -1214.32690813267 -0.000023922751 -1214.32691516713 -0.000007034455 -1214.32702749017 -0.000112323045 -1214.32702434156 0.000003148607 -1214.32702780717 -0.000003465607 -1214.32702809849 -0.000000291320 -1214.32702827192 -0.000000173432 -1214.32702829949 -0.000000027563 -1214.32702830601 -0.000000006520 -1214.32702830614 -0.000000000132 -1214.32702830621 -0.000000000075 -1214.32702830621 0.000000000004 -1214.32702831 23 1.208821072583e+03 -7.161293364072e+03 2.576493331520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131113. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.59D+02 1.08D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 4.29D+02 6.14D+00. 111 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.24D+00 9.46D-02. 111 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.46D-03 4.45D-03. 100 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 3.48D-07 4.00D-05. 26 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.32D-11 5.88D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 7.54D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 573 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.382 23.518 208.018 26.774 -4.279 185.676 482.114 34.086 419.019 108.106 -25.930 471.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4639.200S Fri Feb 9 07:55:58 2018 -18.82421 -18.80520 -18.80457 -18.77984 -18.77982 -18.77901 -14.21580 -14.06764 -10.05162 -10.03734 -10.03653 -9.98337 -9.97896 -9.95890 -9.94883 -9.94843 -9.94427 -9.94409 -9.94303 -9.94270 -9.94177 -9.94068 -9.93814 -9.93473 -9.92534 -1.11445 -1.03208 -0.99711 -0.97915 -0.95808 -0.95188 -0.89854 -0.82572 -0.81823 -0.76556 -0.74573 -0.72828 -0.71634 -0.69829 -0.65569 -0.62907 -0.62448 -0.61358 -0.57568 -0.57198 -0.56205 -0.54571 -0.52186 -0.50005 -0.48576 -0.47902 -0.47165 -0.46301 -0.46007 -0.45278 -0.44302 -0.43522 -0.42824 -0.42501 -0.42161 -0.41827 -0.41278 -0.40423 -0.39516 -0.38850 -0.38724 -0.37392 -0.36456 -0.36362 -0.35429 -0.35180 -0.34752 -0.34228 -0.34085 -0.33466 -0.33003 -0.28849 -0.27301 -0.26826 -0.26503 -0.26294 -0.26258 -0.25492 -0.25345 -0.25188 -0.24384 -0.23997 -0.23394 -0.14148 -0.13031 -0.08577 -0.07146 -0.06315 -0.05470 -0.02853 0.00189 0.03014 0.04878 0.06421 0.08009 0.08978 0.09151 0.09293 0.09883 0.10261 0.10753 0.11148 0.11520 0.12110 0.12660 0.12883 0.13652 0.14580 0.15136 0.15838 0.16012 0.17063 0.18112 0.18353 0.18929 0.19584 0.20456 0.20876 0.21420 0.22237 0.23218 0.23772 0.24406 0.24819 0.25290 0.25854 0.26185 0.26246 0.27685 0.27908 0.28371 0.29656 0.30307 0.30620 0.30974 0.31668 0.32273 0.32492 0.32652 0.33480 0.33516 0.34035 0.34398 0.34659 0.34922 0.36028 0.36607 0.36864 0.37255 0.37940 0.38429 0.39098 0.40348 0.40980 0.41593 0.41668 0.42503 0.43015 0.43894 0.44951 0.45545 0.46228 0.46796 0.47965 0.48630 0.48775 0.50160 0.51776 0.52223 0.52343 0.53690 0.54410 0.54739 0.55965 0.57785 0.59062 0.59085 0.59326 0.60431 0.61024 0.61746 0.62245 0.63097 0.63807 0.65127 0.66602 0.67569 0.68492 0.69297 0.70960 0.71303 0.73382 0.73990 0.75275 0.77650 0.78198 0.79394 0.79871 0.80692 0.82567 0.83347 0.84915 0.86631 0.88160 0.88317 0.89377 0.89835 0.90980 0.91776 0.92998 0.93508 0.95267 0.96488 0.98634 0.99631 1.00297 1.00672 1.02353 1.06038 1.08202 1.10021 1.11604 1.12691 1.14928 1.15971 1.17330 1.19607 1.20083 1.22363 1.26247 1.26673 1.30071 1.32659 1.38106 1.42500 1.43330 1.48038 1.52546 1.57735 1.60066 1.67477 1.73160 1.75092 1.75296 22.23719 22.29552 22.41780 22.46118 22.51611 22.54582 22.55043 22.55458 22.57276 22.59653 22.64029 22.64691 22.66168 22.66590 22.67659 22.75251 22.76389 31.33828 31.51790 41.44240 41.45250 41.51590 41.54083 41.55052 41.55891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.189000 -0.203475 -0.407727 -0.207524 -0.197857 -0.204462 -0.272246 0.016069 -0.129725 -0.617303 0.092825 0.102941 0.180495 0.212760 0.464007 0.170887 0.172734 -0.353802 -0.361179 -0.366790 -0.211106 -0.209746 -0.356338 -0.239555 -0.218613 0.338052 0.285958 0.260670 0.271493 0.271035 0.268924 0.240533 0.240056 0.282681 0.240612 0.243668 0.390047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N N C C C C C C C C C C C C C C C C C -0.189000 -0.203475 -0.017680 -0.207524 -0.197857 -0.204462 -0.272246 0.016069 0.208327 -0.070675 0.092825 0.102941 0.180495 0.212760 0.464007 0.170887 0.172734 -0.082309 -0.090144 -0.097866 0.029427 0.030310 -0.073657 0.001057 0.025056 0.00000 -1.52433531e+00 -1.69593660e+00 -1.10285105e+00 2.46382406e+02 2.35181577e+01 2.08017599e+02 2.67743826e+01 -4.27909700e+00 1.85676492e+02 -9.3569 -4.2856 -2.4558 -0.0007 -0.0006 -0.0005 16.2276 23.1668 33.5383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4805 23.1037 33.5067 55.6421 60.2494 65.5684 81.4660 117.0664 122.1638 132.4635 140.5539 175.0722 185.4000 232.3967 243.9362 259.7557 310.1066 337.8250 344.9577 353.6692 391.6480 402.2042 425.5718 434.0492 454.8183 485.5130 519.7057 523.2425 532.9056 568.2638 577.1000 599.6526 623.6571 648.8962 659.0849 671.4050 675.1086 686.1561 713.0568 720.6497 734.8729 766.4147 786.6834 789.6614 797.9745 828.9307 847.5150 864.6169 898.0231 907.4740 925.6574 972.6634 975.3398 982.1524 1001.8232 1007.6413 1012.4969 1037.0885 1041.7476 1062.2869 1063.6232 1074.4398 1089.8256 1140.7871 1168.8904 1172.5888 1176.7918 1198.1061 1207.2106 1213.7265 1223.0997 1275.1557 1283.6784 1287.2703 1297.7407 1320.6226 1346.3883 1360.4207 1368.2731 1387.7440 1417.1504 1435.7897 1454.8861 1455.1602 1469.0678 1475.8006 1578.8587 1609.9075 1615.1597 1619.1568 1629.8047 1662.9253 1681.7716 2996.4335 3042.4474 3109.4070 3136.0249 3140.6402 3150.9606 3154.1653 3165.7632 3166.7022 3175.4777 3185.8347 3518.1133 7.9142 7.1139 7.2337 8.7430 11.0698 7.2599 8.3279 6.2237 7.6542 7.4148 5.3767 7.8167 6.4828 6.0250 7.4462 7.2412 8.2266 6.3868 8.2499 4.3603 5.2506 3.0826 3.7509 3.6863 4.8690 3.9986 5.4473 6.6060 5.3854 4.1492 3.0308 5.4714 1.9856 6.6413 4.8157 5.4104 4.2261 6.6518 3.8745 3.3351 3.2809 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