Gaussian 09 GINC-KIMIK2019 CBGUSER 000193651 EM64L-G09RevD.01 22-Oct-2017 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 250.14279999999985 0 1 AuxInfo=1/0/N:19,16,17,14,15,12,18,13,10,8,7,9,11,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:38OOOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s6;s13;s13;s14;s15;s16s17;s18;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s4;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13888.inp" -scrdir="/scratch/" chk=000193651.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 000193651 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 16 16 16 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 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 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 10 11 7 28 8 29 9 30 12 31 11 13 27 8 9 20 10 21 11 22 12 23 24 25 26 14 15 16 32 17 33 18 34 18 35 19 36 37 38 1.4423 1.4526 1.4333 0.9859 1.4229 0.9798 1.4357 0.9866 1.4282 0.9837 1.4678 1.4411 1.031 1.5455 1.5466 1.1135 1.5486 1.1193 1.5516 1.1137 1.5369 1.1129 1.1152 1.1051 1.1105 1.4081 1.4067 1.3941 1.0879 1.3945 1.0882 1.4044 1.0895 1.404 1.0895 1.4938 1.1003 1.0982 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 7 8 9 12 11 11 13 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 1 1 1 6 6 9 5 5 5 10 10 25 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 18 36 36 37 1 2 3 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 28 29 30 31 13 27 27 8 9 20 9 20 20 7 10 21 10 21 21 7 11 22 11 22 22 8 12 23 12 23 23 6 9 24 9 24 24 10 25 26 25 26 26 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 17 19 19 36 37 38 37 38 38 114.3278 109.5732 111.9666 109.7501 109.8347 117.4877 110.8753 112.818 104.1145 107.6976 109.1656 112.8281 112.2812 110.4159 111.8441 108.1999 102.5028 111.6723 109.7135 112.5737 103.5836 107.9586 109.4761 112.9296 110.2885 112.1854 109.5117 104.0905 109.0036 111.9519 111.5374 110.4502 104.024 108.648 109.7381 109.451 113.3693 111.2848 109.9355 110.014 103.5414 111.461 111.0675 110.5436 119.4856 120.3277 119.9722 119.7272 120.5643 119.7083 119.6718 120.5449 119.7782 120.6825 119.4456 119.8713 120.7611 119.3912 119.8474 119.1832 120.39 120.4227 110.7364 112.3187 112.3346 107.1648 107.1673 106.8138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 11 11 10 10 10 28 28 28 29 29 29 30 30 30 31 31 31 13 13 13 27 27 27 11 11 27 27 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 3 3 3 7 7 7 21 21 21 4 4 4 7 7 7 22 22 22 1 1 1 8 8 8 23 23 23 6 6 15 15 6 6 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 12 12 12 11 11 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 8 12 23 6 9 24 8 9 20 7 10 21 7 11 22 10 25 26 1 9 24 1 9 24 14 15 14 15 3 10 21 3 10 21 3 10 21 4 11 22 4 11 22 4 11 22 1 12 23 1 12 23 1 12 23 1 6 24 1 6 24 1 6 24 5 25 26 5 25 26 5 25 26 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 17 19 17 19 16 19 16 19 36 37 38 36 37 38 64.2605 -175.8816 -58.0131 -179.3251 -62.8032 59.0752 173.5874 -66.4024 53.5019 -51.6834 71.7257 -169.1432 -174.467 65.556 -56.8327 -65.5655 57.5491 175.7055 -93.3536 150.687 25.7986 38.4278 -77.5316 157.58 137.3584 -47.964 6.4624 -178.86 -77.0389 161.5357 36.0021 166.4776 45.0522 -80.4813 40.9218 -80.5036 153.9628 84.3665 -159.1059 -32.6997 -161.3 -44.7724 81.6338 -34.7427 81.7848 -151.8089 -176.4801 68.6034 -55.7331 -52.9672 -167.8838 67.7797 70.9707 -43.9459 -168.2823 165.1182 -81.9014 44.1877 51.2154 164.1958 -69.7151 -74.1723 38.8081 164.8972 84.5923 -37.6684 -161.4143 -157.2144 80.5249 -43.221 -32.274 -154.5347 81.7194 174.3737 -5.4668 -0.3231 179.8365 -174.735 4.4378 -0.0835 179.0894 0.4954 -179.789 -179.6628 0.0528 0.3235 -179.888 -178.8557 0.9328 -0.2581 179.0104 -179.9724 -0.7039 -0.1551 -179.4234 -179.9427 0.789 -89.3465 30.4245 150.8687 89.9129 -150.3161 -29.8719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10147 LenP2D= 32425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.46D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00313 0.00431 0.00508 0.00617 0.00832 0.00936 0.01120 0.01232 0.01309 0.01324 0.01504 0.01567 0.01875 0.02040 0.02063 0.02079 0.02102 0.02112 0.02123 0.02300 0.02903 0.03087 0.04116 0.04700 0.04844 0.05077 0.05178 0.05304 0.05352 0.05550 0.05829 0.06180 0.06585 0.06853 0.07113 0.07167 0.07229 0.08065 0.08258 0.10390 0.11212 0.11658 0.13629 0.13933 0.14916 0.15539 0.15880 0.15972 0.15999 0.16000 0.16027 0.16055 0.16148 0.16269 0.16419 0.16965 0.17075 0.17479 0.18647 0.18780 0.19691 0.22030 0.22066 0.22463 0.23065 0.24117 0.24726 0.25644 0.26720 0.27086 0.27400 0.29108 0.30391 0.31626 0.31962 0.32217 0.32243 0.32341 0.32596 0.32939 0.33092 0.33334 0.33646 0.33874 0.33900 0.34822 0.34871 0.35043 0.35105 0.36501 0.37630 0.39639 0.40320 0.41040 0.41409 0.41886 0.42639 0.42889 0.44015 0.44546 0.45134 0.47128 0.47534 0.50008 0.50520 0.50861 0.51629 RFO step: Lambda=-8.20910049D-08. 1 2 3 0.00149747 0.00000148 0.00000000 0.00000128 0.00000012 0.00000012 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 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.81321 2.83251 2.77249 1.87309 2.76394 1.87563 2.77389 1.87622 2.76641 1.87711 2.70300 2.69586 1.93524 2.90258 2.89666 2.10244 2.90850 2.10146 2.92247 2.10324 2.89293 2.10101 2.09877 2.10002 2.07924 2.68266 2.68080 2.66261 2.07378 2.66726 2.06778 2.68222 2.07301 2.67824 2.07287 2.87074 2.09323 2.08763 2.08673 1.95575 1.88416 1.86979 1.88687 1.86294 2.15340 2.01206 2.01699 1.85570 1.95011 1.91886 1.94794 1.90583 1.88527 1.93201 1.87863 1.93257 1.91344 1.89114 1.91615 1.84540 1.94668 1.93338 1.92630 1.91380 1.89798 1.90110 1.83627 1.90863 1.99150 1.91250 1.91137 1.92868 1.88599 1.89690 1.92911 1.91348 1.90914 1.92992 1.94108 1.86006 1.90858 1.91772 1.90588 2.07380 2.13692 2.07226 2.10263 2.08855 2.09188 2.09538 2.10386 2.08352 2.11993 2.07905 2.08414 2.12644 2.07436 2.08223 2.04948 2.11494 2.11846 1.94258 1.94625 1.94612 1.87068 1.87145 1.88303 1.10099 -3.04020 -0.98870 3.08418 -1.08631 0.98379 -3.11178 -0.98257 1.11050 0.88357 2.97448 -1.21415 2.91649 0.82218 -1.29457 -0.90947 1.21456 -2.99309 -1.40989 2.78642 0.68054 1.24261 -0.84427 -2.95015 -3.07262 0.04697 0.55931 -2.60427 -1.12286 3.09041 0.99943 3.02974 0.95983 -1.13115 0.94664 -1.12327 3.06894 1.13867 -3.03688 -0.94640 -3.06926 -0.96163 1.12885 -0.97402 1.13361 -3.05910 -3.10721 1.13027 -1.01992 -1.00454 -3.05025 1.08274 1.07107 -0.97464 -3.12483 3.03817 -1.13258 0.97589 0.99221 3.10465 -1.07007 -1.10780 1.00464 3.11310 1.01913 -1.12394 3.06760 3.10186 0.95879 -1.13285 -1.03052 3.10960 1.01795 3.11492 -0.00967 -0.00550 -3.13009 -3.09799 0.07479 0.02163 -3.08878 -0.01041 -3.14017 3.11414 -0.01561 -0.02266 3.13874 3.08811 -0.03367 0.00978 3.12544 3.13951 -0.02802 0.00676 -3.10885 3.12845 0.01285 -1.51472 0.57334 2.67953 1.59991 -2.59522 -0.48903 -0.00004 -0.00004 0.00000 -0.00002 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00018 -0.00008 0.00014 0.00003 0.00010 0.00000 0.00303 0.00302 0.00301 0.00313 0.00313 0.00312 -0.00053 -0.00036 0.00019 0.00006 -0.00016 0.00006 0.00014 0.00004 -0.00003 -0.00003 0.00005 -0.00010 -0.00001 -0.00012 -0.00003 0.00000 0.00037 0.00002 0.00011 -0.00004 -0.00006 0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00001 -0.00006 0.00001 0.00004 0.00000 0.00006 0.00001 -0.00008 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00019 -0.00017 0.00015 -0.00018 0.00014 0.00033 -0.00005 -0.00006 0.00007 0.00002 -0.00008 -0.00008 0.00009 -0.00002 0.00016 0.00010 0.00008 -0.00019 0.00004 -0.00020 -0.00005 -0.00013 0.00000 -0.00001 0.00014 0.00006 0.00022 0.00014 0.00018 -0.00033 -0.00025 0.00009 -0.00001 0.00015 0.00014 -0.00014 0.00005 -0.00018 0.00012 -0.00004 0.00002 -0.00010 0.00003 -0.00002 -0.00012 0.00018 -0.00006 0.00004 -0.00005 0.00002 0.00002 0.00005 -0.00006 0.00001 0.00004 -0.00005 0.00002 -0.00009 0.00006 -0.00003 -0.00013 0.00016 -0.00002 -0.00005 -0.00001 0.00000 0.00006 0.00002 -0.00033 -0.00053 -0.00026 0.00053 0.00045 0.00039 0.00021 0.00017 0.00011 0.00005 -0.00003 -0.00016 0.00019 0.00031 0.00033 -0.00053 -0.00060 -0.00064 -0.00068 -0.00076 -0.00048 -0.00021 -0.00029 -0.00001 -0.00017 -0.00051 -0.00064 -0.00098 0.00030 0.00020 0.00053 0.00028 0.00018 0.00051 0.00030 0.00019 0.00053 -0.00007 -0.00026 -0.00011 -0.00002 -0.00021 -0.00006 0.00003 -0.00016 -0.00001 -0.00013 -0.00025 0.00008 0.00002 -0.00010 0.00022 -0.00017 -0.00029 0.00003 -0.00032 -0.00033 -0.00047 -0.00017 -0.00018 -0.00032 -0.00038 -0.00038 -0.00052 -0.00052 -0.00048 -0.00041 -0.00034 -0.00030 -0.00023 -0.00085 -0.00081 -0.00074 -0.00016 -0.00021 0.00016 0.00012 0.00014 -0.00011 -0.00020 -0.00045 0.00000 0.00001 0.00004 0.00005 0.00008 0.00003 0.00033 0.00028 -0.00013 -0.00002 -0.00013 -0.00002 0.00009 -0.00001 0.00013 0.00003 0.00412 0.00408 0.00407 0.00423 0.00419 0.00418 2.81268 2.83214 2.77268 1.87314 2.76378 1.87569 2.77404 1.87627 2.76638 1.87707 2.70305 2.69576 1.93523 2.90246 2.89664 2.10244 2.90887 2.10147 2.92258 2.10320 2.89287 2.10103 2.09876 2.10005 2.07923 2.68272 2.68080 2.66255 2.07380 2.66731 2.06778 2.68228 2.07302 2.67816 2.07288 2.87076 2.09322 2.08765 2.08670 1.95594 1.88399 1.86994 1.88669 1.86308 2.15373 2.01202 2.01693 1.85577 1.95012 1.91878 1.94786 1.90592 1.88525 1.93217 1.87873 1.93265 1.91325 1.89118 1.91595 1.84535 1.94655 1.93338 1.92629 1.91395 1.89804 1.90132 1.83641 1.90881 1.99117 1.91225 1.91146 1.92867 1.88614 1.89703 1.92897 1.91353 1.90896 1.93003 1.94104 1.86009 1.90848 1.91775 1.90586 2.07368 2.13710 2.07219 2.10267 2.08850 2.09190 2.09541 2.10391 2.08346 2.11994 2.07909 2.08409 2.12646 2.07427 2.08229 2.04945 2.11482 2.11862 1.94255 1.94620 1.94611 1.87069 1.87150 1.88305 1.10066 -3.04073 -0.98896 3.08471 -1.08586 0.98418 -3.11156 -0.98240 1.11061 0.88361 2.97445 -1.21432 2.91669 0.82249 -1.29424 -0.90999 1.21396 -2.99373 -1.41056 2.78566 0.68006 1.24240 -0.84456 -2.95016 -3.07279 0.04647 0.55867 -2.60526 -1.12256 3.09061 0.99997 3.03003 0.96001 -1.13063 0.94694 -1.12308 3.06946 1.13860 -3.03715 -0.94651 -3.06928 -0.96184 1.12879 -0.97399 1.13344 -3.05911 -3.10733 1.13003 -1.01984 -1.00452 -3.05035 1.08297 1.07089 -0.97493 -3.12480 3.03785 -1.13291 0.97542 0.99204 3.10447 -1.07039 -1.10817 1.00425 3.11258 1.01861 -1.12442 3.06720 3.10152 0.95849 -1.13308 -1.03137 3.10879 1.01722 3.11476 -0.00987 -0.00534 -3.12997 -3.09785 0.07468 0.02143 -3.08923 -0.01041 -3.14017 3.11419 -0.01557 -0.02259 3.13877 3.08844 -0.03339 0.00966 3.12542 3.13938 -0.02804 0.00684 -3.10886 3.12858 0.01287 -1.51060 0.57742 2.68360 1.60414 -2.59103 -0.48485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.007751 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.261424e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 10 11 7 28 8 29 9 30 12 31 11 13 27 8 9 20 10 21 11 22 12 23 24 25 26 14 15 16 32 17 33 18 34 18 35 19 36 37 38 1.4887 1.4989 1.4671 0.9912 1.4626 0.9925 1.4679 0.9929 1.4639 0.9933 1.4304 1.4266 1.0241 1.536 1.5328 1.1126 1.5391 1.112 1.5465 1.113 1.5309 1.1118 1.1106 1.1113 1.1003 1.4196 1.4186 1.409 1.0974 1.4115 1.0942 1.4194 1.097 1.4173 1.0969 1.5191 1.1077 1.1047 1.1042 -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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 7 8 9 12 11 11 13 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 1 1 1 6 6 9 5 5 5 10 10 25 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 18 36 36 37 1 2 3 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 28 29 30 31 13 27 27 8 9 20 9 20 20 7 10 21 10 21 21 7 11 22 11 22 22 8 12 23 12 23 23 6 9 24 9 24 24 10 25 26 25 26 26 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 17 19 19 36 37 38 37 38 38 112.0563 107.9546 107.1309 108.1099 106.7388 123.3809 115.2828 115.5651 106.3235 111.7328 109.9424 111.6087 109.196 108.0178 110.696 107.6374 110.728 109.6321 108.3543 109.7875 105.7338 111.5366 110.7747 110.3686 109.6529 108.7462 108.9252 105.2104 109.3566 114.1047 109.5782 109.5134 110.5054 108.0595 108.6842 110.5299 109.6342 109.3856 110.576 111.2155 106.5738 109.3536 109.8774 109.1989 118.8201 122.4367 118.7315 120.472 119.665 119.8559 120.0566 120.5425 119.3771 121.4631 119.121 119.4124 121.8358 118.8519 119.3027 117.4264 121.1774 121.3791 111.3014 111.512 111.5044 107.1823 107.2261 107.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 10 10 10 28 28 28 29 29 29 30 30 30 31 31 31 13 13 13 27 27 27 11 11 27 27 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 3 3 3 7 7 7 21 21 21 4 4 4 7 7 7 22 22 22 1 1 1 8 8 8 23 23 23 6 6 15 15 6 6 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 16 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 12 12 12 11 11 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 8 12 23 6 9 24 8 9 20 7 10 21 7 11 22 10 25 26 1 9 24 1 9 24 14 15 14 15 3 10 21 3 10 21 3 10 21 4 11 22 4 11 22 4 11 22 1 12 23 1 12 23 1 12 23 1 6 24 1 6 24 1 6 24 5 25 26 5 25 26 5 25 26 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 17 19 17 19 16 19 16 19 36 37 38 36 37 63.082 -174.1908 -56.6482 176.7102 -62.2409 56.3671 -178.2916 -56.2971 63.6269 50.6246 170.4253 -69.5659 167.1028 47.1074 -74.1736 -52.1085 69.5892 -171.4914 -80.7807 159.6501 38.9921 71.1961 -48.3732 -169.0312 -176.0484 2.6913 32.0463 -149.2139 -64.3353 177.0676 57.2633 173.5914 54.9943 -64.8099 54.2384 -64.3587 175.8371 65.241 -174.0007 -54.2249 -175.8559 -55.0975 64.6783 -55.8074 64.9509 -175.2733 -178.0298 64.7598 -58.4371 -57.556 -174.7664 62.0366 61.3676 -55.8428 -179.0398 174.0745 -64.8918 55.9144 56.8495 177.8831 -61.3107 -63.4721 57.5615 178.3677 58.392 -64.3968 175.7606 177.7236 54.9348 -64.9078 -59.0443 178.1669 58.3243 178.4719 -0.5539 -0.3151 -179.3409 -177.5016 4.2851 1.2392 -176.9741 -0.5967 -179.9186 178.4272 -0.8946 -1.2985 179.8367 176.9357 -1.9291 0.5605 179.0746 179.8804 -1.6055 0.3871 -178.1238 179.247 0.7361 -86.7871 32.8497 153.5256 91.668 -148.6951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14279999999985 AuxInfo=1/0/N:19,16,17,14,15,12,18,13,10,8,7,9,11,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:38OOOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s6;s13;s13;s14;s15;s16s17;s18;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s4;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033432 0.000000 3.669892 2.954821 0.000000 3.665808 2.969512 4.743445 0.000000 3.007656 6.082942 4.072532 6.376756 0.000000 2.301681 4.794883 5.572696 3.068209 5.080623 0.000000 2.885223 1.433301 2.459608 2.344391 4.981087 3.837138 0.000000 2.443439 2.350160 1.422907 3.729546 3.767659 4.228876 1.545487 0.000000 2.441077 2.407095 3.820038 1.435678 5.227367 2.465538 1.546609 2.575891 0.000000 1.442342 3.726061 2.408136 4.111638 2.428653 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9.652830 8.462559 8.423284 7.061485 8.905591 4.907613 4.621395 4.118081 3.439840 2.722201 2.181047 1.104248 9.161637 10.144161 8.965369 8.067839 6.660941 9.448632 9.686963 6.939893 10.823151 11.388345 7.962256 7.188520 5.570414 4.807153 3.771792 2.514402 1.780676 1.785845 0.000000 0.6442552 0.1858860 0.1526544 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= 221 221 221 222 222 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10114 LenP2D= 32301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.36D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.072602215963 -936.133236459323 -0.060634243361 -936.407773165776 -0.274536706453 -936.428564449204 -0.020791283428 -936.434699550235 -0.006135101031 -936.436866490766 -0.002166940531 -936.436888576738 -0.000022085972 -936.436892609998 -0.000004033260 -936.436943464661 -0.000050854663 -936.436943915608 -0.000000450947 -936.436943911505 0.000000004103 -936.436944036570 -0.000000125065 -936.436944040812 -0.000000004241 -936.436944040938 -0.000000000126 -936.436944040960 -0.000000000022 -936.436944040994 -0.000000000034 -936.436944041 16 9.328061830766e+02 -5.187980508361e+03 1.820123305264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32566552e+00 -8.82697604e-01 3.94106621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 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 1 1 1 1 1 1 1 -0.014248092 0.006424723 -0.013003095 0.021401309 -0.014852396 -0.003361117 0.028911862 0.013006269 0.002837967 -0.001997153 -0.019271019 0.018449338 -0.013913196 0.024266647 0.004167018 -0.008209831 0.007018044 0.016398575 -0.004576768 0.002737251 -0.018753693 -0.010593395 -0.002647781 -0.000091470 -0.003312564 0.016196762 0.009584491 0.014342521 -0.002622956 -0.015478882 0.001663451 -0.012552440 -0.019199709 0.015950992 0.002150313 0.008657657 0.015909558 -0.011235883 -0.008673901 0.003395636 -0.001037212 -0.002227513 0.004444513 -0.000005196 0.003191623 -0.003230414 0.000802433 -0.002546679 -0.000080682 0.001678608 0.003507901 -0.007427427 -0.000115374 0.001157205 -0.011289329 0.003146161 0.002601541 -0.007955991 0.005427465 -0.000980018 -0.011082836 -0.001130714 0.006912514 0.000410004 0.009810928 -0.001869482 0.004862235 0.002577283 0.000869566 -0.000362497 -0.007237107 -0.003496873 0.003704277 -0.007856372 -0.000668997 -0.002792421 -0.007332690 -0.001057952 0.002039885 -0.001033120 0.003617451 -0.000462355 -0.003708638 0.002122014 -0.002593587 0.000800786 0.008535810 -0.003414580 -0.002061478 -0.001314128 -0.005211151 -0.002072682 -0.000475172 0.003223938 -0.000861035 -0.005365005 0.002740721 -0.002494467 0.003310651 -0.003647276 0.000929548 -0.002874462 -0.002076361 0.000089034 0.004277094 -0.002020032 0.004946196 0.000772098 -0.002157544 -0.000677566 -0.003805542 -0.000345418 -0.001202327 0.004273177 0.028911862 0.008312463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.467728669135 -936.467748134508 -0.000019465373 -936.467747217950 0.000000916558 -936.467748447605 -0.000001229655 -936.467748455298 -0.000000007693 -936.467748461307 -0.000000006009 -936.467748461469 -0.000000000162 -936.467748461493 -0.000000000025 -936.467748461531 -0.000000000038 -936.467748462 9 9.320583700441e+02 -5.170997083132e+03 1.811919246337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 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 -18.783469 -18.781924 -18.776177 -18.765832 -18.748594 -14.034687 -10.003138 -9.975061 -9.967872 -9.963506 -9.959849 -9.955040 -9.938925 -9.913557 -9.909943 -9.908144 -9.907603 -9.906782 -9.893038 -0.969363 -0.951364 -0.945638 -0.927604 -0.915413 -0.868724 -0.777231 -0.729779 -0.717479 -0.688995 -0.679911 -0.638451 -0.615683 -0.596769 -0.567243 -0.554815 -0.541514 -0.531794 -0.501530 -0.494687 -0.483532 -0.468677 -0.450204 -0.444630 -0.436675 -0.420993 -0.411627 -0.406860 -0.396417 -0.392376 -0.380817 -0.377656 -0.373336 -0.366632 -0.362818 -0.343058 -0.341654 -0.332964 -0.328903 -0.317438 -0.307391 -0.302497 -0.294142 -0.291801 -0.270352 -0.265225 -0.251137 -0.239448 -0.231887 -0.228111 -0.226018 -0.211648 -0.188996 -0.043062 -0.032211 0.004455 0.028606 0.046061 0.055012 0.075434 0.076818 0.078531 0.088431 0.095174 0.097745 0.105106 0.108574 0.114304 0.122541 0.130043 0.132690 0.135290 0.143940 0.148504 0.152332 0.157174 0.158897 0.162538 0.169146 0.173435 0.175486 0.191322 0.198540 0.202173 0.210050 0.216505 0.230714 0.242099 0.242761 0.247058 0.260773 0.263136 0.267853 0.289578 0.296524 0.304525 0.309087 0.316976 0.324444 0.333269 0.337375 0.343722 0.353234 0.355991 0.360306 0.367360 0.371858 0.378700 0.391986 0.392801 0.398467 0.400443 0.413060 0.415366 0.418112 0.423001 0.434198 0.443361 0.447430 0.461498 0.476018 0.483084 0.491878 0.508936 0.513521 0.533933 0.544903 0.551308 0.603531 0.618320 0.626569 0.635265 0.641321 0.643980 0.655760 0.669315 0.698876 0.712861 0.728913 0.751215 0.751995 0.777217 0.788660 0.801184 0.819401 0.833803 0.848006 0.874931 0.876477 0.881362 0.892725 0.894691 0.908418 0.919346 0.937669 0.939531 0.945458 0.964674 0.978336 0.991262 1.018252 1.019473 1.034842 1.037473 1.052603 1.058864 1.079689 1.082693 1.095763 1.110350 1.124537 1.150674 1.163456 1.187339 1.192215 1.202100 1.244503 1.267729 1.275252 1.313700 1.354743 1.400381 1.447888 1.491477 1.562597 1.662279 1.694544 1.751659 1.779348 1.802155 22.293511 22.413467 22.521190 22.538941 22.553460 22.572263 22.607710 22.610562 22.631915 22.655769 22.657439 22.701698 22.781021 31.537970 41.467467 41.501382 41.534675 41.546786 41.554403 29.118054 29.117285 29.118179 29.118098 29.118886 22.045652 15.959275 15.957430 15.957479 15.958045 15.957540 15.957100 15.958272 15.956583 15.954724 15.955269 15.954663 15.954915 15.956270 2.262499 2.453135 2.511288 2.661476 2.544979 2.002212 1.537443 1.824698 1.681765 1.626386 1.597026 1.659661 1.681156 1.608002 1.636069 1.574021 1.290893 1.502577 1.537605 1.372660 1.493827 1.276134 1.565982 1.623218 1.758339 1.395294 1.592347 1.403159 1.347288 1.665290 1.396869 1.246973 0.940324 1.469022 1.492891 1.344809 1.245986 1.225141 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 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H H -0.281298 -0.463239 -0.459578 -0.454937 -0.440069 -0.433323 -0.162136 -0.089406 -0.168881 -0.038917 -0.104712 -0.370562 0.446281 -0.429124 -0.337927 -0.365586 -0.400128 0.438951 -0.807430 0.230744 0.222067 0.224709 0.228628 0.217702 0.188784 0.249166 0.293201 0.369780 0.365481 0.357548 0.354827 0.225028 0.250834 0.229448 0.231132 0.235382 0.222489 0.225071 0.00000 -8.69740732e-01 -1.55329552e+00 -4.03300149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2107 -3.9481 -1.0251 4.6395 -108.5511 -124.5892 -109.9191 -5.1940 -0.4029 4.5636 5.8020 -10.2361 4.4341 -5.1940 -0.4029 4.5636 -64.3604 -86.9979 -14.6342 -20.4205 -10.3209 -2.5096 2.4887 -6.0082 -13.4266 -23.6056 -6467.5326 -2000.8748 -377.0514 -123.1278 44.0012 -152.5284 3.4093 1.7469 6.1196 -1434.9531 -1208.9559 -344.6544 -6.4327 14.6573 -26.4388 0 -936.4677485 2.352E-9 1.82E-5 4.3136634,-7.6102845,3.2966211,-3.8615914,-0.2995586,3.3929328 C01 [X(C13H19N1O5)] -0.8697407 -1.5532955 -0.4033001 @ 0.000018214 -0.000009993 0.000038387 -0.000005151 -0.000010008 0.000009128 0.000041724 0.000006525 0.000004891 0.000010834 -0.000005487 0.000024546 -0.000020400 -0.000016291 0.000021057 -0.000014268 0.000023396 0.000048220 -0.000041486 -0.000024432 -0.000006456 -0.000037922 -0.000019847 -0.000011053 0.000037072 -0.000010434 -0.000019594 -0.000028859 0.000000610 -0.000020769 -0.000058938 0.000046247 -0.000024564 0.000031785 -0.000038158 0.000037570 0.000045083 0.000027849 -0.000014351 0.000006403 -0.000013150 -0.000008762 -0.000005788 -0.000005149 -0.000027106 -0.000011576 0.000031703 -0.000016787 -0.000000639 -0.000018763 0.000024456 0.000015127 0.000008455 -0.000002383 -0.000005378 0.000012584 0.000003720 0.000002265 -0.000002423 -0.000000222 -0.000000172 -0.000001236 0.000002825 0.000001283 0.000004800 -0.000007946 0.000001610 -0.000000599 -0.000001639 0.000010948 -0.000009059 0.000000541 -0.000005083 -0.000008983 -0.000002113 -0.000003481 0.000001799 0.000002122 0.000006389 0.000005611 -0.000024906 0.000002556 0.000007287 -0.000009594 0.000012027 -0.000011006 0.000016646 -0.000013129 0.000007557 -0.000018225 0.000014532 0.000015273 -0.000009090 -0.000003610 0.000002624 0.000002549 -0.000004028 -0.000011247 0.000010503 0.000002278 0.000003274 -0.000004277 -0.000005397 0.000000627 -0.000002245 -0.000000141 -0.000009706 -0.000016938 0.000000073 0.000002582 0.000015140 0.000005243 0.000017167 -0.000013282 250.14279999999985 AuxInfo=1/0/N:19,16,17,14,15,12,18,13,10,8,7,9,11,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:38OOOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s6;s13;s13;s14;s15;s16s17;s18;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s4;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000193651 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:19,16,17,14,15,12,18,13,10,8,7,9,11,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:38OOOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s6;s13;s13;s14;s15;s16s17;s18;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s4;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14921.inp" -scrdir="/scratch/" chk=000193651-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 000193651 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 16 16 16 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 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 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| 0.000110 0.000023 0.159703 0.028096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.625268e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1490.5517109319 228 532 228 72 72 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 38 38 38 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 0 250.14279999999985 AuxInfo=1/0/N:19,16,17,14,15,12,18,13,10,8,7,9,11,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:38OOOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s6;s13;s13;s14;s15;s16s17;s18;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s4;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197930 0.000000 3.731758 2.874577 0.000000 3.777360 2.891735 4.852732 0.000000 2.795009 6.203612 4.334103 6.426406 0.000000 2.407220 4.924948 5.638130 2.966298 4.918604 0.000000 2.886444 1.467139 2.467058 2.392609 4.970283 3.790963 0.000000 2.464003 2.403845 1.462614 3.780603 3.853569 4.265985 1.535980 0.000000 2.464870 2.483458 3.824801 1.467881 5.125197 2.447275 1.532849 2.538300 0.000000 1.488685 3.773485 2.423274 4.239771 2.462088 3.733339 2.513293 1.539113 2.934950 0.000000 1.498899 3.837233 4.259897 2.492592 4.148100 1.430368 2.528138 2.953729 1.546503 2.477646 0.000000 2.399083 4.975536 3.005567 5.710809 1.463920 4.798467 3.905941 2.576237 4.332963 1.530872 3.770092 0.000000 3.219263 6.249857 6.677889 4.143396 5.152109 1.426590 5.017820 5.387564 3.788973 4.542870 2.515262 5.421065 0.000000 4.488172 7.329875 8.000960 5.002857 6.357592 2.450094 6.218112 6.656084 4.848620 5.885552 3.786229 6.687342 1.419603 0.000000 3.397216 6.753264 6.682608 4.879004 4.654494 2.493717 5.375688 5.577908 4.452029 4.457455 2.975016 5.203566 1.418619 2.442113 0.000000 5.559534 8.628634 9.113595 6.262087 7.019611 3.746235 7.449125 7.829070 6.150121 6.899907 4.967397 7.582653 2.455448 1.408995 2.816230 0.000000 4.734194 8.146330 7.992102 6.157880 5.546886 3.773252 6.765522 6.945007 5.842764 5.743803 4.384071 6.331130 2.451616 2.808187 1.411454 2.424129 0.000000 5.694332 9.019545 9.140896 6.787885 6.694468 4.295494 7.716266 7.986195 6.601202 6.871679 5.241356 7.458422 2.869795 2.467297 2.472088 1.419369 1.417267 0.000000 7.120557 10.510103 10.526893 8.255590 7.809704 5.814505 9.188827 9.423636 8.108285 8.239793 6.733346 8.720278 4.388759 3.861117 3.866220 2.560244 2.560963 1.519129 0.000000 3.310340 2.122204 2.673162 2.571227 5.144984 4.100075 1.112562 2.172738 2.154628 2.781778 2.784935 4.233409 5.137930 6.402468 5.272447 7.524512 6.593090 7.636756 9.053415 0.000000 2.723625 2.602367 2.127724 4.131497 4.145449 4.456096 2.161387 1.112043 2.805397 2.182738 3.361197 2.803796 5.666160 6.813134 6.047634 8.050253 7.422727 8.348918 9.807935 3.082444 0.000000 2.722396 2.700067 4.189849 2.133625 5.382428 2.679277 2.176216 2.823538 1.112985 3.354316 2.176404 4.520497 4.103606 4.978164 4.979255 6.352901 6.354074 6.973366 8.492198 3.081670 2.633152 0.000000 2.132949 4.109911 2.656474 4.352236 2.709178 4.005610 2.768192 2.179863 3.300856 1.111806 2.698992 2.171804 4.620512 6.030125 4.263772 6.925423 5.470556 6.718729 8.023651 2.572094 3.101565 4.000240 0.000000 2.132314 4.164885 4.367409 2.716734 4.270412 2.084950 2.777245 3.310553 2.182973 2.688603 1.110623 4.040720 2.697484 4.050658 2.708976 5.042413 4.047674 5.072665 6.497169 2.571582 3.999850 3.095415 2.430443 0.000000 2.665342 5.054091 3.359214 5.937090 2.134348 4.968781 4.174688 2.787467 4.483235 2.169352 4.093339 1.111283 5.703562 6.850494 5.712160 7.820388 6.862475 7.856877 9.147266 4.749286 2.554071 4.392795 3.090175 4.618733 0.000000 3.371737 5.209836 2.724951 6.334162 2.067029 5.762132 4.282717 2.868866 5.018888 2.167860 4.613680 1.100286 6.394694 7.703323 6.074847 8.573800 7.165275 8.366295 9.587746 4.481207 3.206105 5.278781 2.492357 4.738279 1.802710 0.000000 2.777748 5.012648 5.943777 3.212951 5.326969 1.024084 4.078665 4.499562 2.642313 4.156099 2.084684 5.101830 2.084422 2.640002 3.331854 4.026567 4.508209 4.818841 6.312996 4.612188 4.438486 2.435254 4.646652 2.979141 5.048340 6.110228 0.000000 4.746157 0.991193 3.774161 2.494613 6.956175 5.021501 2.007866 3.271076 2.627439 4.501422 4.083344 5.812983 6.331047 7.318618 6.912676 8.617017 8.273701 9.070126 10.553136 2.395526 3.507868 2.914784 4.725344 4.334658 5.930053 6.096560 5.113503 0.000000 4.438504 2.420497 0.992542 4.868209 5.302223 6.114620 2.552435 1.994893 4.018587 3.275515 4.765254 3.939543 7.259087 8.537296 7.381140 9.713550 8.723642 9.827488 11.245894 2.809150 2.430816 4.316607 3.516724 4.908845 4.155076 3.668665 6.348887 3.299543 0.000000 3.987289 3.839889 5.687947 0.992855 6.704336 2.536919 3.253813 4.510452 2.011584 4.737215 2.570473 6.159135 3.576860 4.237750 4.474527 5.486149 5.662198 6.125019 7.575118 3.422811 4.795883 2.480361 4.853922 2.829094 6.362287 6.891275 2.749226 3.440987 5.782746 0.000000 2.317669 6.214019 4.770793 6.038886 0.993322 4.164577 4.916868 3.998872 4.770900 2.553314 3.622243 1.991824 4.289695 5.430506 3.860993 6.081811 4.755413 5.820781 6.970451 5.148156 4.225248 4.980847 2.881801 3.839657 2.433617 2.874143 4.551405 6.886393 5.696596 6.184344 0.000000 4.865077 7.290983 8.277663 4.926504 6.977417 2.666973 6.344550 6.870135 4.868129 6.302075 4.095541 7.143466 2.182115 1.097400 3.438500 2.174636 3.905413 3.456077 4.734092 6.660105 6.891362 4.802223 6.578579 4.553448 7.168925 8.184185 2.469468 7.215992 8.721789 4.087497 6.053938 0.000000 2.880831 6.248682 5.844469 4.742405 3.870684 2.753468 4.807815 4.877898 4.166448 3.658718 2.668334 4.405047 2.188028 3.441046 1.094220 3.909533 2.169052 3.452429 4.728551 4.603088 5.475291 4.821720 3.306986 2.181402 5.065530 5.179315 3.674943 6.499265 6.594952 4.557218 3.222691 4.353754 0.000000 6.532322 9.477606 10.109094 7.027920 8.018126 4.615132 8.367857 8.788006 7.001059 7.913994 5.920816 8.577256 3.442488 2.166346 3.913152 1.096989 3.422961 2.178828 2.766196 8.487654 8.941940 7.111767 7.987700 6.059073 8.744748 9.591356 4.733071 9.417743 10.678923 6.181208 7.060476 2.489212 5.006425 0.000000 5.238781 8.683104 8.238482 6.866193 5.577041 4.654988 7.257387 7.338670 6.515298 6.038023 5.030730 6.507912 3.437931 3.905018 2.165556 3.422477 1.096916 2.175686 2.766189 6.969230 7.909525 7.114283 5.615787 4.535039 7.157134 7.229889 5.454224 8.853814 9.022290 6.464258 4.905025 5.002281 2.477764 4.336303 0.000000 7.402815 11.044856 10.894688 8.933633 7.816964 6.295297 9.704691 9.788677 8.638053 8.534082 7.215744 8.834182 4.889969 4.347603 4.372524 3.074944 3.110417 2.181126 1.107691 9.643368 10.101571 8.936673 8.395036 7.075683 9.195158 9.712839 6.706076 11.164588 11.659580 8.279049 6.969673 5.175489 5.187559 3.172326 3.227781 0.000000 7.867466 11.044238 11.296003 8.616124 8.782675 6.300533 9.786596 10.143061 8.615041 9.048607 7.338398 9.618063 4.908401 4.124140 4.618138 2.739407 3.425305 2.181506 1.104727 9.663652 10.499962 8.964323 8.855748 7.133972 10.005739 10.513722 6.722497 11.004769 11.963838 7.850300 7.916799 4.824324 5.558807 2.546651 3.749322 1.780561 0.000000 7.447637 10.779260 10.649106 8.579198 7.941654 6.313494 9.420253 9.652830 8.462559 8.423283 7.061485 8.905590 4.907612 4.621395 4.118080 3.439840 2.722200 2.181046 1.104247 9.161637 10.144161 8.965368 8.067839 6.660940 9.448632 9.686963 6.939893 10.823150 11.388345 7.962256 7.188520 5.570414 4.807152 3.771791 2.514401 1.780677 1.785844 0.000000 C13H19NO5 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 0 250.14279999999985 AuxInfo=1/0/N:19,16,17,14,15,12,18,13,10,8,7,9,11,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:38OOOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s6;s13;s13;s14;s15;s16s17;s18;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s4;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6442552 0.1858860 0.1526544 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= 11628 NPrTT= 59109 LenC2= 10114 LenP2D= 32301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.36D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.131932366471 -936.183312096826 -0.051379730354 -936.435732698994 -0.252420602168 -936.459200702961 -0.023468003968 -936.465555371228 -0.006354668266 -936.467875360052 -0.002319988825 -936.467903161004 -0.000027800952 -936.467907058802 -0.000003897797 -936.467766994079 0.000140064723 -936.467767364031 -0.000000369952 -936.467767378180 -0.000000014149 -936.467767487247 -0.000000109068 -936.467767490922 -0.000000003675 -936.467767491045 -0.000000000122 -936.467767491089 -0.000000000045 -936.467767491082 0.000000000007 -936.467767491 16 9.320582802178e+02 -5.170996978850e+03 1.811919220210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790280. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.31D+02 1.21D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 8.32D+01 2.33D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.91D-01 5.06D-02. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.23D-04 9.19D-04. 71 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 9.40D-09 6.33D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.75D-13 6.59D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 6.02D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 532 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.979 5.168 150.978 0.165 -18.040 117.926 356.757 9.539 256.636 2.092 -55.709 221.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2898.700S 2017-10-22T07:58:09.000+02:00 -18.78347 -18.78193 -18.77618 -18.76583 -18.74860 -14.03469 -10.00314 -9.97506 -9.96787 -9.96351 -9.95985 -9.95504 -9.93893 -9.91356 -9.90994 -9.90814 -9.90760 -9.90678 -9.89304 -0.96936 -0.95136 -0.94564 -0.92760 -0.91541 -0.86872 -0.77723 -0.72978 -0.71748 -0.68900 -0.67991 -0.63845 -0.61568 -0.59677 -0.56724 -0.55482 -0.54151 -0.53179 -0.50153 -0.49469 -0.48353 -0.46868 -0.45020 -0.44463 -0.43668 -0.42099 -0.41163 -0.40686 -0.39642 -0.39238 -0.38082 -0.37766 -0.37334 -0.36663 -0.36282 -0.34306 -0.34165 -0.33296 -0.32890 -0.31744 -0.30739 -0.30250 -0.29414 -0.29180 -0.27035 -0.26523 -0.25114 -0.23945 -0.23189 -0.22811 -0.22602 -0.21165 -0.18900 -0.04306 -0.03221 0.00445 0.02861 0.04606 0.05501 0.07543 0.07682 0.07853 0.08843 0.09517 0.09774 0.10510 0.10857 0.11430 0.12254 0.13004 0.13269 0.13529 0.14394 0.14850 0.15233 0.15718 0.15890 0.16254 0.16915 0.17344 0.17549 0.19132 0.19854 0.20217 0.21005 0.21651 0.23071 0.24210 0.24276 0.24706 0.26077 0.26314 0.26785 0.28957 0.29653 0.30453 0.30909 0.31698 0.32444 0.33327 0.33738 0.34372 0.35324 0.35600 0.36031 0.36735 0.37186 0.37870 0.39199 0.39280 0.39846 0.40044 0.41306 0.41536 0.41811 0.42301 0.43420 0.44336 0.44743 0.46150 0.47601 0.48308 0.49187 0.50893 0.51352 0.53393 0.54490 0.55130 0.60353 0.61832 0.62656 0.63526 0.64132 0.64398 0.65577 0.66931 0.69887 0.71286 0.72891 0.75121 0.75199 0.77722 0.78866 0.80118 0.81940 0.83380 0.84800 0.87492 0.87648 0.88136 0.89272 0.89469 0.90841 0.91934 0.93766 0.93953 0.94546 0.96467 0.97834 0.99126 1.01825 1.01948 1.03485 1.03747 1.05260 1.05886 1.07969 1.08269 1.09576 1.11035 1.12454 1.15068 1.16346 1.18734 1.19222 1.20210 1.24450 1.26773 1.27525 1.31370 1.35474 1.40038 1.44789 1.49148 1.56259 1.66228 1.69454 1.75166 1.77935 1.80216 22.29351 22.41347 22.52119 22.53894 22.55346 22.57226 22.60771 22.61056 22.63191 22.65577 22.65744 22.70170 22.78102 31.53797 41.46747 41.50138 41.53467 41.54679 41.55440 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 38 O O O O O N 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 H H H H H H H -0.281280 -0.463237 -0.459584 -0.454931 -0.440065 -0.433339 -0.162084 -0.089381 -0.168987 -0.039035 -0.104617 -0.370542 0.446247 -0.429138 -0.337866 -0.365606 -0.400141 0.438969 -0.807430 0.230736 0.222067 0.224740 0.228653 0.217679 0.188785 0.249164 0.293201 0.369779 0.365482 0.357546 0.354829 0.225031 0.250820 0.229452 0.231138 0.235382 0.222490 0.225072 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 O O O O O N C C C C C C C C C C C C C -0.281280 -0.093459 -0.094102 -0.097385 -0.085236 -0.140137 0.068652 0.132685 0.055753 0.189617 0.113062 0.067407 0.446247 -0.204107 -0.087046 -0.136154 -0.169003 0.438969 -0.124486 0.00000 8.95814366e-01 -1.54115652e+00 3.92659554e-01 2.35979023e+02 5.16844903e+00 1.50977814e+02 1.65380226e-01 -1.80396960e+01 1.17926203e+02 -48.0575 -6.2183 -0.0009 -0.0006 0.0003 2.5587 14.0449 27.1800 37.8780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.8783 27.0850 37.7199 45.2637 79.1052 91.3970 106.6015 127.2503 145.2712 178.1947 195.1242 217.6061 239.3238 248.4706 280.4271 321.3743 327.4073 339.6276 378.3266 388.5167 407.0343 413.2767 421.1042 428.7466 450.3089 466.1355 477.0652 484.1468 506.5624 544.6422 560.1457 583.6671 609.4533 618.5572 644.5856 710.9812 760.5866 814.1597 823.1424 835.1918 853.3890 910.0483 936.0936 950.4154 958.9058 966.9092 981.2958 985.4885 1005.8812 1013.8884 1032.9065 1046.5684 1046.9273 1053.4953 1067.6564 1092.0636 1106.3297 1126.5250 1160.7665 1182.4905 1193.0310 1196.8591 1211.0004 1224.3243 1225.5291 1250.4075 1266.4093 1279.3332 1286.8598 1297.8323 1305.6744 1316.7601 1320.4422 1341.5288 1346.0807 1371.2361 1378.8591 1384.5993 1394.0663 1398.0149 1398.8348 1415.6384 1463.3341 1469.1691 1472.0782 1491.0985 1516.5671 1593.9153 1632.5510 2952.2162 2955.6229 2957.9164 2966.9604 2972.4989 2978.3402 2987.8566 3052.8065 3082.1966 3108.8351 3111.6819 3124.2124 3136.8345 3157.3811 3509.5720 3530.0418 3531.9329 3544.4319 3566.0688 1.0129 5.0476 4.2700 5.1860 5.6592 4.7210 6.3985 4.2195 4.8017 3.3672 4.0577 4.2045 4.2667 3.7577 4.2940 3.3573 3.7940 2.6787 3.2124 2.3232 2.6499 2.2008 1.5294 1.4547 1.3472 2.9447 2.4646 1.8181 2.1571 2.2752 3.5165 3.3878 3.9428 3.4804 5.9209 2.9390 3.9137 1.6710 1.3150 3.3034 3.0803 7.4683 1.3444 5.2217 1.3836 5.7474 3.5377 1.4432 2.8073 2.9425 3.2444 1.5781 2.7926 2.9908 2.4078 4.4723 2.1954 1.3427 1.5311 1.4503 1.3070 1.2846 1.2322 1.2171 2.5297 1.2011 1.3572 1.2570 2.0030 1.2554 1.2733 1.2939 1.2594 1.2202 1.6761 2.0885 1.5615 1.7692 1.4169 1.2651 1.7646 3.2317 1.0824 1.1478 1.0522 1.4524 2.8751 5.1755 6.4810 1.0809 1.0769 1.0804 1.0803 1.0388 1.0839 1.0855 1.0951 1.0995 1.0939 1.0871 1.0890 1.0965 1.0952 1.0752 1.0653 1.0655 1.0656 1.0657 0.0014 0.0022 0.0036 0.0063 0.0209 0.0232 0.0428 0.0403 0.0597 0.0630 0.0910 0.1173 0.1440 0.1367 0.1990 0.2043 0.2396 0.1820 0.2709 0.2066 0.2587 0.2215 0.1598 0.1576 0.1610 0.3770 0.3305 0.2511 0.3261 0.3976 0.6501 0.6800 0.8628 0.7846 1.4494 0.8753 1.3339 0.6526 0.5250 1.3576 1.3217 3.6442 0.6941 2.7790 0.7496 3.1659 2.0071 0.8258 1.6735 1.7821 2.0394 1.0184 1.8034 1.9557 1.6171 3.1425 1.5832 1.0039 1.2154 1.1948 1.0960 1.0842 1.0647 1.0749 2.2386 1.1064 1.2825 1.2121 1.9543 1.2458 1.2790 1.3218 1.2937 1.2938 1.7894 2.3137 1.7491 1.9983 1.6224 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