Gaussian 09 GINC-KIMIK2032 CBGUSER 000209746 EM64L-G09RevD.01 11-Nov-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 304.21489999999983 0 1 AuxInfo=1/0/N:24,23,13,14,11,12,19,8,10,22,18,15,16,6,7,9,21,20,17,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44OO1ONNC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8s9;s6;s7;s11;s12s13;s5;s15;s2s4s5;s16;s16;s1s18;s3s20;s19s21;s1;s3;s8;s8;s10;s11;s12;s4;s15;s15;s13;s14;s5;s18;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3424.inp" -scrdir="/scratch/" chk=000209746.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 000209746 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 16 16 16 14 14 12 12 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 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 15 15 16 16 18 18 19 19 20 21 22 23 23 23 24 24 24 20 23 17 21 24 9 17 30 15 17 35 7 8 11 9 12 10 25 26 10 27 13 28 14 29 14 33 34 16 31 32 18 19 20 36 22 37 21 22 38 39 40 41 42 43 44 1.3763 1.4496 1.2198 1.3855 1.4483 1.4177 1.4183 1.0181 1.4894 1.4259 1.0211 1.4281 1.5097 1.3856 1.4836 1.3874 1.5126 1.1069 1.1067 1.3587 1.0782 1.4058 1.0867 1.4054 1.0859 1.3965 1.0892 1.0886 1.5094 1.1199 1.1143 1.402 1.3975 1.4001 1.0891 1.3998 1.0945 1.4232 1.3955 1.0872 1.0953 1.0949 1.0956 1.0973 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 21 9 9 17 15 15 17 7 7 8 6 6 9 6 6 6 10 10 25 4 4 7 8 8 9 6 6 13 7 7 14 11 11 14 12 12 13 5 5 5 16 16 31 15 15 18 2 2 4 16 16 20 16 16 22 1 1 18 3 3 20 19 19 21 1 1 1 39 39 40 3 3 3 42 42 43 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 23 24 17 30 30 17 35 35 8 11 11 9 12 12 10 25 26 25 26 26 7 10 10 9 27 27 13 28 28 14 29 29 14 33 33 13 34 34 16 31 32 31 32 32 18 19 19 4 5 5 20 36 36 22 37 37 18 21 21 20 22 22 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.1196 117.2909 122.2522 116.2933 120.409 116.2368 113.0802 118.0736 109.2973 120.7158 129.9869 106.9328 120.687 132.3803 103.2419 111.9851 111.9962 111.4601 111.5331 106.733 121.071 128.7698 110.1473 110.3807 122.108 127.5108 118.3093 121.2087 120.482 118.3117 121.5962 120.092 121.0245 119.2651 119.7105 120.9517 119.3133 119.735 112.1633 108.9704 107.0603 110.3199 111.7525 106.3392 120.0813 119.7767 120.1412 123.2366 122.7696 113.9272 119.8874 121.4716 118.6401 120.4792 119.7482 119.772 112.563 127.6785 119.757 115.2513 124.951 119.7975 119.9375 119.0943 120.9683 110.0006 110.109 101.835 111.0121 111.7709 111.7567 101.6377 110.3741 110.4283 111.0054 111.0175 111.9316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 20 20 20 24 24 21 21 21 17 17 30 30 9 9 30 30 17 17 17 35 35 35 15 15 35 35 8 8 11 11 7 7 7 11 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 25 25 26 26 4 4 7 7 6 6 28 28 7 7 29 29 11 11 33 33 5 5 31 31 32 32 15 15 19 19 15 15 18 18 16 16 36 36 16 16 37 37 1 1 18 18 3 3 20 20 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 23 23 23 21 21 24 24 24 9 9 9 9 17 17 17 17 15 15 15 15 15 15 17 17 17 17 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 18 21 39 40 41 20 22 42 43 44 7 10 7 10 2 5 2 5 16 31 32 16 31 32 2 4 2 4 9 12 9 12 10 25 26 10 25 26 13 28 13 28 4 10 4 10 14 29 14 29 9 27 9 27 9 27 8 27 8 27 14 33 14 33 13 34 13 34 12 34 12 34 18 19 18 19 18 19 20 36 20 36 22 37 22 37 1 21 1 21 21 38 21 38 3 22 3 22 19 38 19 38 178.0487 -2.4068 62.3083 -60.3491 -179.036 178.5319 -1.6147 -179.3736 62.7937 -61.5037 176.3919 -4.9918 8.0538 -173.3299 3.8879 -173.2132 171.7579 -5.3431 84.9598 -37.4877 -152.1118 -56.3308 -178.7782 66.5976 13.5355 -169.3481 152.8407 -30.043 -0.0255 179.934 179.9765 -0.0641 0.0469 120.0684 -120.0672 -179.9553 -59.9338 59.9307 0.0132 -179.9739 -179.9844 0.0285 178.8415 -0.0094 -1.1113 -179.9622 0.0717 -179.8573 -179.9808 0.0902 -0.0535 179.6941 -120.4343 59.3132 120.3774 -59.8751 -178.697 1.5725 0.0405 -179.6899 0.0273 -179.9752 -179.9854 0.012 -0.0313 179.9748 179.8988 -0.0951 -0.0187 179.9751 179.9838 -0.0223 101.3043 -78.3708 -137.0173 43.3075 -18.9345 161.3903 -179.8515 0.4998 -0.1775 -179.8262 179.8275 0.1216 0.1525 -179.5534 179.6713 0.0866 -0.6701 179.7452 -0.0351 179.9994 179.6706 -0.2948 0.3757 -179.4858 179.8911 0.0297 -179.9027 0.0621 -0.0555 179.9093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13314 LenP2D= 41044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.66D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 203 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00137804 0.00000062 0.00000029 0.00000000 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 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.65063 2.78821 2.39579 2.66597 2.76715 2.66481 2.66013 1.92965 2.78179 2.63789 1.92998 2.69625 2.87377 2.65394 2.79680 2.67099 2.87370 2.09669 2.09632 2.60386 2.05635 2.68333 2.07168 2.67622 2.07523 2.67643 2.07071 2.07095 2.88352 2.08996 2.09338 2.66981 2.67403 2.67243 2.07110 2.66556 2.07001 2.70261 2.67753 2.06755 2.08088 2.08940 2.08084 2.07900 2.09278 2.09279 2.10885 2.05096 2.18688 2.03059 2.06571 2.12046 2.05227 2.10972 1.89872 2.10185 2.28261 1.88462 2.10680 2.29175 1.80697 1.95086 1.95004 1.95196 1.95390 1.85287 2.10071 2.26530 1.91716 1.91730 2.17885 2.18693 2.07744 2.10803 2.09772 2.07065 2.12969 2.08284 2.10365 2.09204 2.08749 2.10597 2.08983 2.08739 1.97210 1.84068 1.92239 1.93936 1.91586 1.86967 2.10119 2.11310 2.06853 2.15122 2.14857 1.98340 2.13085 2.11256 2.03976 2.10042 2.08994 2.09279 2.00311 2.20392 2.07526 2.04624 2.15866 2.07822 2.11293 2.07837 2.09188 1.94538 1.93745 1.81868 1.90934 1.93244 1.91925 1.83417 1.94274 1.94509 1.91406 1.91387 1.91243 2.64926 -0.53865 1.23321 -0.90001 -2.96518 -3.13463 -0.00587 3.13257 1.06186 -1.07890 -3.14045 -0.00526 0.00318 3.13836 0.02877 -3.11456 -3.11490 0.02496 2.11373 -0.00797 -2.01982 -0.98715 -3.10885 1.16249 0.03487 -3.10499 3.13442 -0.00545 -0.00079 3.13663 -3.13950 -0.00209 0.00291 2.10676 -2.10283 3.14123 -1.03811 1.03548 0.00137 3.14045 -3.13662 0.00245 3.13441 -0.00195 -0.00240 -3.13876 0.00130 -3.13609 3.13760 0.00022 -0.00416 -3.13084 -2.10727 1.04924 2.09896 -1.02772 -3.13184 -0.00524 0.00388 3.13047 0.00007 3.13990 -3.13903 0.00081 0.00015 -3.13997 3.13765 -0.00247 -0.00084 3.13928 -3.14067 -0.00056 2.24511 -0.92574 -1.97304 1.13930 0.09185 -3.07900 3.11553 -0.01891 0.00245 -3.13199 -3.12037 0.01235 -0.00750 3.12522 3.11031 0.01137 -0.03815 -3.13709 -0.00147 -3.14036 -3.13417 0.01013 0.01581 -3.11356 3.10937 -0.02001 -3.11316 0.02570 0.01538 -3.12895 0.00036 -0.00033 0.00009 -0.00045 -0.00028 -0.00016 -0.00050 -0.00004 -0.00071 -0.00014 -0.00024 -0.00019 -0.00009 -0.00017 0.00001 -0.00010 -0.00015 -0.00002 0.00005 0.00000 0.00003 -0.00026 0.00001 -0.00016 -0.00002 -0.00009 -0.00003 -0.00003 -0.00041 0.00004 -0.00005 -0.00039 -0.00023 -0.00008 -0.00001 -0.00062 0.00004 0.00064 -0.00012 0.00011 -0.00056 0.00010 0.00022 -0.00001 -0.00006 0.00000 0.00155 -0.00087 0.00024 -0.00030 0.00006 -0.00016 -0.00004 0.00020 0.00000 0.00007 -0.00007 -0.00004 -0.00010 0.00014 0.00011 -0.00008 0.00003 0.00011 -0.00019 0.00003 -0.00026 0.00020 0.00006 -0.00013 0.00013 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00049 0.00007 0.00021 -0.00008 0.00025 0.00021 -0.00046 0.00026 -0.00005 -0.00012 0.00017 0.00010 -0.00008 -0.00002 -0.00007 0.00016 -0.00009 -0.00147 0.00193 -0.00047 0.00117 -0.00130 0.00012 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0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00006 -0.00001 0.00006 0.00003 -0.00004 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00093 0.00084 0.00095 0.00085 0.00088 0.00078 -0.00012 -0.00013 -0.00003 -0.00003 0.00012 0.00009 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00004 0.00004 0.00002 -0.00004 -0.00002 -0.00002 0.00000 2.65063 2.78822 2.39588 2.66596 2.76715 2.66481 2.66015 1.92965 2.78176 2.63791 1.92998 2.69626 2.87377 2.65394 2.79680 2.67099 2.87370 2.09669 2.09632 2.60387 2.05635 2.68333 2.07168 2.67622 2.07523 2.67643 2.07071 2.07095 2.88352 2.08997 2.09339 2.66981 2.67402 2.67242 2.07110 2.66557 2.07001 2.70261 2.67753 2.06755 2.08088 2.08940 2.08083 2.07900 2.09278 2.09279 2.10881 2.05097 2.18688 2.03060 2.06571 2.12048 2.05227 2.10973 1.89872 2.10184 2.28262 1.88462 2.10681 2.29175 1.80697 1.95087 1.95004 1.95196 1.95390 1.85287 2.10071 2.26530 1.91716 1.91730 2.17885 2.18693 2.07744 2.10803 2.09771 2.07065 2.12969 2.08284 2.10365 2.09204 2.08749 2.10597 2.08983 2.08739 1.97209 1.84069 1.92245 1.93939 1.91583 1.86961 2.10117 2.11313 2.06852 2.15122 2.14858 1.98339 2.13084 2.11255 2.03977 2.10043 2.08994 2.09277 2.00314 2.20388 2.07527 2.04622 2.15867 2.07822 2.11292 2.07837 2.09189 1.94538 1.93745 1.81869 1.90934 1.93243 1.91925 1.83417 1.94274 1.94509 1.91406 1.91387 1.91243 2.64898 -0.53894 1.23334 -0.89989 -2.96506 -3.13461 -0.00584 3.13255 1.06183 -1.07893 -3.14049 -0.00532 0.00301 3.13817 0.02896 -3.11440 -3.11457 0.02525 2.11467 -0.00706 -2.01887 -0.98684 -3.10857 1.16280 0.03484 -3.10499 3.13504 -0.00479 -0.00078 3.13662 -3.13949 -0.00209 0.00291 2.10676 -2.10283 3.14122 -1.03812 1.03548 0.00138 3.14045 -3.13661 0.00246 3.13439 -0.00196 -0.00241 -3.13875 0.00130 -3.13608 3.13758 0.00021 -0.00417 -3.13078 -2.10728 1.04930 2.09895 -1.02766 -3.13181 -0.00528 0.00389 3.13042 0.00006 3.13989 -3.13902 0.00081 0.00015 -3.13996 3.13764 -0.00247 -0.00084 3.13927 -3.14067 -0.00056 2.24604 -0.92491 -1.97209 1.14015 0.09273 -3.07821 3.11541 -0.01904 0.00243 -3.13202 -3.12025 0.01244 -0.00747 3.12522 3.11030 0.01137 -0.03816 -3.13708 -0.00148 -3.14038 -3.13415 0.01013 0.01586 -3.11352 3.10940 -0.01999 -3.11320 0.02568 0.01536 -3.12895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001934 0.000309 0.005614 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.877744e-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 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 15 15 16 16 18 18 19 19 20 21 22 23 23 23 24 24 24 20 23 17 21 24 9 17 30 15 17 35 7 8 11 9 12 10 25 26 10 27 13 28 14 29 14 33 34 16 31 32 18 19 20 36 22 37 21 22 38 39 40 41 42 43 44 1.4027 1.4755 1.2678 1.4108 1.4643 1.4102 1.4077 1.0211 1.4721 1.3959 1.0213 1.4268 1.5207 1.4044 1.48 1.4134 1.5207 1.1095 1.1093 1.3779 1.0882 1.42 1.0963 1.4162 1.0982 1.4163 1.0958 1.0959 1.5259 1.106 1.1078 1.4128 1.415 1.4142 1.096 1.4106 1.0954 1.4302 1.4169 1.0941 1.1012 1.1057 1.1011 1.1002 1.1075 1.1075 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 21 9 9 17 15 15 17 7 7 8 6 6 9 6 6 6 10 10 25 4 4 7 8 8 9 6 6 13 7 7 14 11 11 14 12 12 13 5 5 5 16 16 31 15 15 18 2 2 4 16 16 20 16 16 22 1 1 18 3 3 20 19 19 21 1 1 1 39 39 40 3 3 3 42 42 43 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 23 24 17 30 30 17 35 35 8 11 11 9 12 12 10 25 26 25 26 26 7 10 10 9 27 27 13 28 28 14 29 29 14 33 33 13 34 34 16 31 32 31 32 32 18 19 19 4 5 5 20 36 36 22 37 37 18 21 21 20 22 22 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.8281 117.5115 125.2992 116.3442 118.3565 121.4936 117.5864 120.8782 108.7886 120.4269 130.7842 107.9808 120.711 131.3077 103.5316 111.7763 111.729 111.839 111.9502 106.1618 120.3616 129.7924 109.8452 109.8532 124.839 125.3017 119.0286 120.7809 120.1903 118.6395 122.0221 119.338 120.5305 119.8651 119.6044 120.6634 119.7382 119.5984 112.9933 105.4632 110.145 111.1174 109.7706 107.1241 120.3896 121.0718 118.518 123.2556 123.1039 113.6404 122.0885 121.0406 116.8697 120.3454 119.7449 119.9078 114.7698 126.2754 118.9035 117.2408 123.6819 119.0733 121.0619 119.0818 119.8561 111.4621 111.0076 104.2029 109.3971 110.7207 109.9648 105.09 111.3109 111.4455 109.6675 109.6568 109.5741 -DE/DX = 0.0016|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = 0.0019|-DE/DX = -0.0005|-DE/DX = 0.0012|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 23 23 20 20 20 24 24 21 21 21 17 17 30 30 9 9 30 30 17 17 17 35 35 35 15 15 35 35 8 8 11 11 7 7 7 11 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 25 25 26 26 4 4 7 7 6 6 28 28 7 7 29 29 11 11 33 33 5 5 31 31 32 32 15 15 19 19 15 15 18 18 16 16 36 36 16 16 37 37 1 1 18 18 3 3 20 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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0.1665 120.7083 -120.4835 179.9789 -59.4793 59.3289 0.0787 179.9345 -179.7153 0.1405 179.5885 -0.1116 -0.1378 -179.8379 0.0743 -179.6845 179.7715 0.0127 -0.2384 -179.3839 -120.7376 60.1169 120.2616 -58.8839 -179.441 -0.3004 0.2223 179.3629 0.0038 179.9029 -179.8529 0.0462 0.0085 -179.9068 179.7739 -0.1414 -0.048 179.8675 -179.9473 -0.0319 128.6351 -53.0412 -113.0468 65.2769 5.2627 -176.4136 178.5066 -1.0837 0.1406 -179.4497 -178.7838 0.7074 -0.4295 179.0618 178.2077 0.6513 -2.1859 -179.7422 -0.0845 -179.9293 -179.5749 0.5803 0.906 -178.3939 178.1536 -1.1464 -178.371 1.4726 0.8811 -DE/DX = -0.0009|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002 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 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,23,13,14,11,12,19,8,10,22,18,15,16,6,7,9,21,20,17,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44OO1ONNC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8s9;s6;s7;s11;s12s13;s5;s15;s2s4s5;s16;s16;s1s18;s3s20;s19s21;s1;s3;s8;s8;s10;s11;s12;s4;s15;s15;s13;s14;s5;s18;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.976322 0.000000 2.860196 6.885543 0.000000 7.394687 2.322918 7.618278 0.000000 5.612893 2.324669 6.408733 2.384313 0.000000 10.752124 5.004122 10.397674 3.685308 6.042401 0.000000 9.636552 4.329775 9.561358 2.526237 4.899515 1.428125 0.000000 10.576520 4.318343 10.000670 3.749227 5.883385 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0.90208 0.83702 0.14987 0.11420 0.23344 1.17431 0.81404 0.74881 0.51833 0.89747 0.90514 0.84354 0.17477 0.07251 0.23111 1.17438 0.81415 0.75541 0.50233 0.90007 0.89622 0.82559 0.16482 0.05036 0.15252 1.17438 0.81413 0.75444 0.51344 0.88031 0.91384 0.82622 0.04388 0.17543 0.15993 1.17429 0.81419 0.72481 0.73564 0.80346 0.91543 0.92602 0.07112 0.21529 0.20512 1.17434 0.81399 0.75490 0.34917 0.87277 0.83213 0.90692 -0.05933 0.04909 -0.21892 1.17445 0.81432 0.79329 0.13783 0.84337 0.85295 0.81181 0.08973 0.07626 0.12070 1.17430 0.81399 0.74655 0.55927 0.87902 0.84470 0.92403 0.16272 0.22451 0.23847 1.17432 0.81398 0.74651 0.57412 0.89369 0.83973 0.90544 0.17438 0.23144 0.05587 1.17436 0.81390 0.77138 0.30200 0.83055 0.81115 0.92520 0.03867 0.11806 0.00457 1.17435 0.81396 0.76847 0.29595 0.83912 0.88307 0.84973 0.06533 0.14728 -0.05276 1.17428 0.81406 0.74621 0.51880 0.87754 0.84015 0.93882 0.07207 0.19941 0.16122 1.17434 0.81419 0.75416 0.67136 0.79814 0.94712 0.89861 0.11825 0.18906 0.13880 1.17433 0.81426 0.75126 0.68043 0.98048 0.95122 0.71726 0.21299 0.18283 0.07223 0.50504 0.25822 0.50522 0.25945 0.51134 0.19358 0.52044 0.23073 0.52256 0.25842 0.49854 0.20599 0.50103 0.24287 0.51200 0.25974 0.51934 0.25308 0.51969 0.25276 0.50025 0.22310 0.51481 0.22184 0.51144 0.21035 0.51840 0.23730 0.51553 0.25214 0.51602 0.25418 0.51852 0.26317 0.51506 0.24600 0.51681 0.25575 0.51655 0.25565 1.4501 -2.2083 2.0969 3.3729 -122.7371 -139.6167 -129.7327 1.8372 9.3179 8.3456 7.9584 -8.9212 0.9628 1.8372 9.3179 8.3456 15.0434 -37.2470 54.2374 -28.7004 -24.6958 135.7574 22.0769 1.1526 12.6025 -16.8512 -13859.1177 -1381.5318 -1547.9107 -264.4610 440.8478 -159.5500 60.7294 423.1496 49.1904 -2573.6085 -2605.0960 -497.9935 78.1144 131.4234 -58.0209 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 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,23,13,14,11,12,19,8,10,22,18,15,16,6,7,9,21,20,17,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44OO1ONNC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8s9;s6;s7;s11;s12s13;s5;s15;s2s4s5;s16;s16;s1s18;s3s20;s19s21;s1;s3;s8;s8;s10;s11;s12;s4;s15;s15;s13;s14;s5;s18;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.657332 0.000000 2.908501 7.931144 0.000000 8.184876 2.355035 8.339008 0.000000 5.955659 2.342863 6.530038 2.346494 0.000000 11.808878 5.110283 11.616770 3.682200 6.019668 0.000000 10.561509 4.392519 10.462755 2.507742 4.839417 1.426796 0.000000 11.715601 4.447286 11.542345 3.760540 5.910937 1.520736 2.397094 0.000000 9.539393 2.919345 9.538340 1.410158 3.693683 2.351573 1.480005 2.373681 0.000000 10.263974 2.931721 10.210885 2.524742 4.476466 2.389006 2.339583 1.520695 1.377906 0.000000 12.991174 6.506496 12.725842 4.930659 7.275813 1.404404 2.457173 2.659916 3.686624 3.777178 0.000000 10.626105 5.360728 10.532404 3.129627 5.226287 2.468480 1.413429 3.742971 2.636268 3.722657 2.859895 0.000000 13.043002 7.192757 12.782296 5.266785 7.534886 2.433924 2.816042 3.905756 4.274018 4.751917 1.419958 2.461176 0.000000 11.934158 6.706345 11.751092 4.531480 6.638005 2.820931 2.433557 4.321457 3.868360 4.728641 2.462817 1.416196 1.416307 0.000000 4.917370 2.864148 5.791379 3.731388 1.472059 7.341196 6.239013 7.049543 4.990213 5.550094 8.644464 6.693389 8.975844 8.106648 0.000000 3.698358 3.998323 4.265927 4.676842 2.500028 8.267909 7.118756 8.052577 5.961879 6.586118 9.526054 7.441476 9.767861 8.824115 1.525892 0.000000 7.222312 1.267800 7.537030 1.407678 1.395912 4.852811 3.836105 4.575642 2.502840 3.106763 6.182438 4.536653 6.635522 5.939005 2.502491 3.597581 0.000000 2.372663 5.298639 3.718147 5.925408 3.648479 9.571071 8.369469 9.404780 7.261113 7.933577 10.804788 8.579541 10.967040 9.943996 2.550583 1.412800 4.880222 0.000000 4.236463 4.180111 3.773812 4.747509 3.057150 8.080324 6.994511 7.871382 5.901865 6.484034 9.299651 7.330550 9.553133 8.661138 2.561139 1.415034 3.831358 2.430487 0.000000 1.402654 6.459259 2.425425 7.006600 4.848666 10.579225 9.369058 10.454868 8.324111 9.015681 11.774135 9.503299 11.880223 10.824903 3.865357 2.473598 6.040775 1.414188 2.840006 0.000000 2.527169 6.569739 1.410769 7.043780 5.154189 10.419106 9.260925 10.304034 8.269771 8.931315 11.575985 9.400981 11.687231 10.675369 4.382207 2.856520 6.176795 2.449569 2.461635 1.430159 0.000000 3.782307 5.557399 2.492980 6.019738 4.400332 9.228429 8.140280 9.076695 7.145512 7.747444 10.386226 8.369512 10.565375 9.636571 3.856104 2.451281 5.207721 2.802302 1.410556 2.454032 1.416888 0.000000 1.475456 8.869540 2.793886 9.501387 7.306708 13.080147 11.859403 12.947315 10.825929 11.499589 14.264198 11.938168 14.329541 13.233074 6.229244 4.930001 8.517326 3.700140 5.225728 2.503109 3.075128 4.464496 0.000000 4.372043 8.403479 1.464311 8.733664 7.208434 11.736162 10.658971 11.673933 9.812126 10.438585 12.784114 10.729749 12.842243 11.872910 6.640969 5.144683 8.045007 4.907521 4.285781 3.758147 2.458247 2.875455 4.146984 0.000000 12.400863 4.944251 12.399289 4.471905 6.528817 2.189881 3.166820 1.109518 3.141877 2.190628 3.033225 4.443979 4.340317 4.903864 7.606122 8.733338 5.187990 10.054797 8.674141 11.178335 11.121497 9.933426 13.659207 12.598493 0.000000 12.147196 4.929883 11.738139 4.465959 6.530244 2.189141 3.164725 1.109324 3.139780 2.191865 3.031567 4.439567 4.336500 4.898834 7.596916 8.479505 5.182040 9.869469 8.135832 10.836305 10.556941 9.259909 13.307874 11.744645 1.773929 0.000000 9.965423 2.372503 9.961993 2.915816 4.373011 3.444618 3.390439 2.321054 2.194470 1.088173 4.808953 4.738397 5.833464 5.802778 5.202674 6.272333 2.984657 7.618819 6.205398 8.718961 8.663299 7.493136 11.157425 10.223438 2.733169 2.728520 0.000000 13.950559 7.209155 13.635246 5.853382 8.195590 2.179457 3.455963 2.966217 4.529675 4.338086 1.096288 3.956158 2.187180 3.455176 9.519824 10.427351 7.027991 11.735002 10.171166 12.711462 12.486503 11.259963 15.207728 13.651297 3.089635 3.088625 5.272344 0.000000 9.803113 5.301987 9.794493 2.950419 4.692847 3.475385 2.202232 4.598097 2.978167 4.267316 3.957873 1.098166 3.449228 2.176136 6.157740 6.811429 4.284052 7.852723 6.763322 8.739355 8.686371 7.752455 11.125622 10.057068 5.318535 5.312370 5.172389 5.054078 0.000000 8.014961 3.245513 8.193274 1.021129 2.481858 4.005370 2.636340 4.421045 2.075872 3.381108 5.076912 2.756390 5.131496 4.161563 3.953042 4.742326 2.095157 5.876323 4.835664 6.894945 6.947804 6.009477 9.357387 8.605756 5.154160 5.147275 3.902607 6.092250 2.250648 0.000000 5.553313 2.329281 6.276299 3.890880 2.063548 7.270070 6.329876 6.753501 4.949307 5.233009 8.633250 6.999029 9.133837 8.410915 1.105957 2.183457 2.499270 3.240153 2.921411 4.476053 4.883526 4.235025 6.750033 7.037004 7.247445 7.227831 4.688900 9.421679 6.619725 4.369233 0.000000 4.823027 3.568559 6.235430 4.345499 2.125398 7.937461 6.813355 7.678502 5.611430 6.195089 9.218724 7.199388 9.505682 8.597175 1.107767 2.167722 3.200617 2.623276 3.464019 4.036666 4.864357 4.618746 6.196194 7.253777 8.130118 8.324551 5.856844 10.105885 6.612319 4.482542 1.780943 0.000000 14.038230 8.286047 13.730753 6.352532 8.602236 3.428088 3.911770 4.826626 5.368073 5.793293 2.183254 3.448852 1.095772 2.177152 10.050536 10.818596 7.727214 12.000894 10.581368 12.887403 12.671029 11.553702 15.318499 13.749862 5.159905 5.155600 6.865437 2.516903 4.344487 6.174221 10.225847 10.568391 0.000000 12.174020 7.532093 11.995598 5.257789 7.181413 3.916757 3.429327 5.415913 4.794778 5.759746 3.451312 2.178603 2.177192 1.095899 8.649742 9.278207 6.652722 10.309105 9.126829 11.126942 10.983152 10.018998 13.466038 12.115496 5.984877 5.978620 6.819556 4.354158 2.497868 4.713681 9.065981 9.092648 2.498911 0.000000 5.879591 3.253152 6.475490 2.518631 1.021301 6.130960 4.821336 6.270579 3.927920 4.945575 7.276285 4.924740 7.340425 6.297252 2.145328 2.801438 2.110677 3.746727 3.329831 4.848098 5.165248 4.513534 7.269647 7.166059 6.931253 6.935563 5.038183 8.266561 4.212283 2.219843 2.983509 2.562438 8.368235 6.702849 0.000000 2.515042 5.625550 4.569065 6.275985 3.936840 9.955272 8.741485 9.787836 7.628553 8.303979 11.192566 8.936850 11.344634 10.304517 2.775680 2.189526 5.212789 1.095979 3.435675 2.145254 3.425700 3.897776 3.902950 5.860244 10.348540 10.342036 7.976946 12.129235 8.189596 6.213420 3.477227 2.384587 12.379161 10.654409 4.012522 0.000000 5.331429 3.529198 4.663496 4.086258 2.873388 7.193083 6.194836 6.934625 5.093532 5.593098 8.416299 6.641223 8.747856 7.953579 2.769036 2.177220 3.260921 3.426277 1.095401 3.935327 3.450187 2.174945 6.301409 4.926751 7.775685 7.127480 5.327577 9.246154 6.197467 4.300175 2.900673 3.833503 9.778317 8.497609 3.270827 4.349430 0.000000 4.693154 6.007375 2.753289 6.386495 5.088284 9.309499 8.297268 9.166449 7.381016 7.932495 10.411916 8.528565 10.595632 9.724713 4.724651 3.435360 5.704068 3.896326 2.164941 3.448445 2.179011 1.094098 5.170628 2.535885 10.084830 9.229830 7.710293 11.246711 7.974836 6.392138 5.000559 5.582866 11.548892 10.106897 5.198505 4.991863 2.488551 0.000000 2.139723 9.328429 2.324155 9.781907 7.701788 13.278524 12.043165 13.225787 11.093247 11.823023 14.408904 12.040872 14.406502 13.285058 6.765507 5.363209 8.900949 4.254853 5.429927 2.903198 3.050024 4.453559 1.101152 3.521984 14.001262 13.545895 11.546731 15.364137 11.205289 9.571213 7.340961 6.843311 15.362443 13.461483 7.577235 4.623743 6.472593 4.989367 0.000000 2.137550 8.782864 2.873789 9.658124 7.472888 13.195687 12.044031 12.943050 10.928938 11.483202 14.424387 12.242640 14.590927 13.566096 6.293658 5.001945 8.583034 3.902330 5.200370 2.771635 3.148973 4.420676 1.105665 4.085572 13.641048 13.241612 11.051379 15.323971 11.499762 9.625847 6.642253 6.337166 15.603198 13.876110 7.579220 4.186010 6.225938 5.058112 1.801036 0.000000 2.046144 9.595159 3.863040 10.223694 7.971736 13.852492 12.607278 13.732630 11.575969 12.269174 15.037178 12.655310 15.077377 13.950732 6.860958 5.686398 9.230063 4.351206 6.155192 3.345932 4.120201 5.499973 1.101131 5.192077 14.402383 14.147152 11.923578 15.995387 11.811399 10.054068 7.404896 6.666034 16.064607 14.155189 7.904560 4.294481 7.243646 6.249282 1.811913 1.807315 0.000000 4.802255 9.492458 2.047767 9.800710 8.247275 12.794756 11.706748 12.758931 10.889484 11.533052 13.817993 11.728145 13.835365 12.842992 7.646967 6.132764 9.122952 5.743258 5.356346 4.473130 3.335191 3.949054 4.269174 1.100160 13.690664 12.820854 11.323516 14.690418 11.027951 9.637346 8.063175 8.195114 14.721606 13.038765 8.165332 6.616416 6.024821 3.629648 3.456417 4.231920 5.211781 0.000000 4.866701 8.208462 2.132925 8.266996 6.949516 11.120685 10.034624 11.170303 9.306814 10.008175 12.095690 10.014554 12.077386 11.092603 6.605285 5.167029 7.739000 5.112617 4.184694 4.115507 2.777535 2.851256 4.880877 1.107453 12.138372 11.233928 9.898872 12.974358 9.334828 8.062407 7.075493 7.285255 12.946258 11.284624 6.806853 6.107808 4.693208 2.329147 4.222270 4.976363 5.909200 1.804693 0.000000 4.882402 8.155781 2.134591 8.710737 7.256505 11.610507 10.624830 11.422770 9.705444 10.196175 12.695364 10.830261 12.867286 11.991623 6.639748 5.203475 7.954206 5.139604 4.217571 4.126275 2.786520 2.870681 4.653889 1.107457 12.335253 11.415141 9.899117 13.505931 10.249071 8.707025 6.864822 7.337691 13.793450 12.322674 7.359189 6.133699 4.724595 2.337514 4.206911 4.339352 5.726185 1.804579 1.809614 0.000000 0.5844455 0.0701089 0.0677168 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 12763 LenP2D= 39367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.63D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 258 258 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.36621292113 -1069.33379385788 0.032419063252 -1069.63726011668 -0.303466258796 -1069.63001344402 0.007246672651 -1069.75501651633 -0.125003072305 -1069.77851416170 -0.023497645368 -1069.77976138831 -0.001247226615 -1069.78011432200 -0.000352933692 -1069.78014117358 -0.000026851574 -1069.78014555946 -0.000004385881 -1069.78014488960 0.000000669858 -1069.78014629400 -0.000001404401 -1069.78014639062 -0.000000096620 -1069.78014643439 -0.000000043773 -1069.78014643706 -0.000000002663 -1069.78014643717 -0.000000000117 -1069.78014643725 -0.000000000079 -1069.78014644 17 1.065550789658e+03 -6.253163528897e+03 2.238802541596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.70507047e-01 -8.68810471e-01 8.24997316e-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 39 40 41 42 43 44 8 8 8 7 7 6 6 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 1 1 1 1 1 1 1 1 0.002343107 -0.003050517 -0.003559991 0.003958095 0.056923325 0.024657671 0.003548380 0.000469482 0.009803064 -0.001358105 0.008294235 0.001150831 -0.004088226 0.009374853 0.011717450 0.007226282 0.005064654 -0.002120345 0.005487347 0.021539155 0.008107905 0.000329937 0.000837562 -0.000438887 0.007436532 -0.017190552 -0.009854434 -0.006573746 0.014110973 0.011071962 -0.004197822 0.000505378 0.002831515 0.001915478 -0.008045430 -0.005363449 -0.011860058 -0.004071541 0.005149338 0.001630891 -0.009871047 -0.006082102 -0.003553104 0.008912742 -0.014066696 -0.004111302 0.002870506 -0.012549445 -0.003693489 -0.062488783 -0.033531836 -0.004795767 0.004927394 0.003888884 -0.007404631 0.008713186 0.009311752 -0.010162910 0.002985017 -0.008237277 0.003592008 -0.006128130 -0.011422195 -0.004557742 0.003687868 0.003846527 0.010278556 -0.010811454 -0.009355965 0.009729882 -0.008036835 -0.002724608 -0.001365686 0.001037109 0.000533139 -0.000626136 0.000486845 0.001681398 0.005716991 0.003174865 -0.001700530 -0.003948032 0.002894763 0.003881883 0.004276533 -0.004862024 -0.004919867 0.002751533 -0.001311603 -0.002408701 -0.002823708 -0.011886386 0.000402916 -0.000082517 -0.000532496 0.005655496 -0.003728816 -0.002895602 0.000800994 -0.001486820 -0.004563680 -0.001414497 -0.003130192 -0.004109919 -0.001416702 0.001606240 -0.001443775 -0.003208192 0.000221354 0.000327365 -0.000942367 0.000592590 0.001205092 0.004453077 0.004359048 -0.003123770 0.002970004 0.005586430 -0.000801898 0.002560805 0.006966052 -0.003819000 0.001851566 0.000306942 0.002552259 0.008218334 -0.005958344 0.000014097 0.006837940 -0.000353056 0.008135719 0.003933633 0.062488783 0.010204572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.79884633823 -1069.79884679617 -0.000000457940 -1069.79890645901 -0.000059662846 -1069.79890607558 0.000000383437 -1069.79890692962 -0.000000854043 -1069.79890695746 -0.000000027836 -1069.79890702048 -0.000000063022 -1069.79890702168 -0.000000001203 -1069.79890702172 -0.000000000040 -1069.79890702173 -0.000000000011 -1069.79890702 10 1.064548516408e+03 -6.146607901470e+03 2.186010321882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13231 0.85942 0.94153 0.90229 0.95347 1.28043 1.19847 0.14690 0.46335 0.41090 1.13250 0.85923 0.97072 0.85679 1.27066 1.01236 1.10465 0.44032 0.22373 0.41660 1.13231 0.85939 0.94152 0.90716 1.14296 1.29454 0.99535 0.36331 0.47131 0.18126 1.15907 0.83122 0.81776 0.73164 0.98678 0.97570 1.17507 0.18402 0.15268 0.45844 1.15912 0.83122 0.81705 0.71500 0.97225 0.96234 1.18439 0.16686 0.14498 0.46675 1.17439 0.81382 0.75613 0.41198 0.90790 0.89628 0.77926 -0.11556 -0.09952 0.16280 1.17435 0.81376 0.75261 0.48773 0.88949 0.92429 0.79627 -0.03396 -0.09806 0.19813 1.17423 0.81417 0.72335 0.67671 0.88881 0.88587 0.91919 0.15931 0.11783 0.22968 1.17437 0.81402 0.76430 0.27594 0.81565 0.94078 0.82586 -0.04967 -0.05535 0.18438 1.17436 0.81413 0.74529 0.54964 0.87035 0.93343 0.79596 0.08480 0.16221 0.22384 1.17437 0.81406 0.74971 0.55848 0.91706 0.91957 0.78275 0.16520 0.09056 0.23592 1.17435 0.81407 0.74765 0.53429 0.90807 0.91618 0.79796 0.17569 0.04103 0.25640 1.17441 0.81418 0.75503 0.51664 0.91000 0.91171 0.78052 0.12496 0.00884 0.23903 1.17442 0.81415 0.75422 0.52715 0.89040 0.93598 0.77497 0.00672 0.15613 0.21852 1.17426 0.81419 0.72649 0.70837 0.79712 0.93785 0.92057 0.04861 0.19094 0.19780 1.17438 0.81403 0.75406 0.38208 0.88813 0.79358 0.90928 -0.14166 0.17175 -0.29552 1.17447 0.81437 0.79164 0.12244 0.84471 0.86108 0.79098 0.11815 0.04757 0.14726 1.17434 0.81400 0.74644 0.57660 0.89753 0.79740 0.93587 0.16308 0.24784 0.23525 1.17435 0.81401 0.74549 0.57952 0.91360 0.79350 0.91530 0.18434 0.23271 0.06254 1.17441 0.81396 0.76766 0.33448 0.82776 0.82519 0.88803 -0.00391 0.17751 -0.02911 1.17441 0.81398 0.76791 0.33187 0.81739 0.84611 0.87881 0.03149 0.19405 -0.06946 1.17432 0.81409 0.74614 0.53159 0.88920 0.81032 0.93746 0.02303 0.25366 0.14576 1.17438 0.81431 0.75092 0.67890 0.69427 0.96813 0.96279 0.07179 0.20354 0.18359 1.17435 0.81430 0.74816 0.68659 0.97751 0.96766 0.68759 0.22761 0.19460 0.05756 0.50378 0.25889 0.50388 0.25926 0.50631 0.20277 0.51618 0.24233 0.51773 0.27579 0.49927 0.21036 0.50247 0.23109 0.51469 0.25739 0.51597 0.25953 0.51633 0.25996 0.49750 0.21784 0.51149 0.23059 0.51426 0.23762 0.51587 0.24563 0.51102 0.24063 0.51289 0.27147 0.51444 0.26069 0.51320 0.24491 0.51149 0.26395 0.51150 0.26469 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 39 40 41 42 43 44 O O O N N C C 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 H H H H H H H H -0.289074 -0.287555 -0.289113 -0.472380 -0.419970 0.312525 0.095389 -0.589163 0.309735 -0.354014 -0.407683 -0.365673 -0.235327 -0.252665 -0.516200 0.549887 0.287341 -0.588349 -0.415357 0.224024 0.213441 -0.325562 -0.502618 -0.535945 0.237332 0.236854 0.290914 0.241489 0.206483 0.290376 0.266437 0.227914 0.224492 0.223713 0.284666 0.257919 0.248120 0.238492 0.248347 0.215637 0.224872 0.241887 0.224558 0.223805 0.00000 7.46456580e-01 -1.10327412e+00 1.02023081e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8973 -2.8042 2.5932 4.2647 -114.4006 -142.4732 -134.1591 2.6717 8.8240 2.2626 15.9437 -12.1289 -3.8148 2.6717 8.8240 2.2626 74.1709 -42.9078 47.3037 -46.8100 16.9033 120.0641 56.3152 -5.8301 21.8777 -17.9180 -15616.6838 -1243.4461 -1285.7951 -36.4424 361.3661 181.2573 168.0414 520.1123 153.4324 -3098.3260 -3065.5607 -451.8321 -34.9775 95.1524 9.4881 0 -1069.798907 5.822E-9 2.763E-4 11.8537559,-9.0175649,-2.836191,1.9863183,6.5604307,1.6821944 C01 [X(C19H20N2O3)] 0.7464566 -1.1032741 1.0202308 @ -0.000125821 -0.001169454 0.000539836 0.000089996 0.000090408 0.000158642 -0.000570810 -0.000448864 0.000606782 0.000259401 0.000468137 -0.000399777 0.000230640 0.000362234 -0.000089616 -0.000009214 -0.000161796 -0.000011299 0.000127360 -0.000102677 0.000160707 -0.000136773 -0.000263989 -0.000777637 0.000133445 0.000069050 0.000279177 0.000075813 0.000170111 0.000898496 0.000207743 -0.000160713 0.000026827 -0.000164729 0.000040422 0.000216492 -0.000030297 0.000177866 0.000004717 0.000096707 0.000112324 -0.000012267 0.000103645 -0.000347831 -0.000101309 0.000399282 -0.000227910 -0.000357799 -0.000287305 -0.000547608 -0.000157829 -0.000083793 -0.000068237 -0.000036109 0.000170538 0.000033381 -0.000032874 0.000687979 0.001192899 0.000135364 -0.000153407 0.000082969 -0.000062870 -0.000112019 0.000313923 -0.000077978 0.000406840 -0.000142282 -0.000394209 -0.000326967 0.000059188 -0.000107975 -0.000081873 -0.000052854 0.000062804 0.000146710 0.000067115 0.000028229 -0.000024510 -0.000015931 -0.000291234 -0.000016598 0.000009572 -0.000043222 -0.000073266 0.000000475 -0.000146605 -0.000237809 0.000014553 -0.000103723 -0.000460158 -0.000078841 0.000375680 0.000023787 -0.000230363 0.000099367 0.000019530 0.000004797 -0.000052923 -0.000017902 0.000032952 -0.000045617 0.000235238 0.000239162 0.000280354 -0.000015677 0.000032936 0.000008197 -0.000029078 -0.000140170 0.000132667 -0.000013567 -0.000080271 0.000110628 -0.000240336 0.000351607 -0.000379728 -0.000216381 0.000121172 0.000069131 0.000002017 0.000172509 -0.000332323 0.000009107 -0.000011227 -0.000068785 0.000044229 0.000013725 -0.000044085 -0.000041720 0.000017532 -0.000066304 304.21489999999983 AuxInfo=1/0/N:24,23,13,14,11,12,19,8,10,22,18,15,16,6,7,9,21,20,17,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44OO1ONNC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8s9;s6;s7;s11;s12s13;s5;s15;s2s4s5;s16;s16;s1s18;s3s20;s19s21;s1;s3;s8;s8;s10;s11;s12;s4;s15;s15;s13;s14;s5;s18;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000209746 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:24,23,13,14,11,12,19,8,10,22,18,15,16,6,7,9,21,20,17,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44OO1ONNC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8s9;s6;s7;s11;s12s13;s5;s15;s2s4s5;s16;s16;s1s18;s3s20;s19s21;s1;s3;s8;s8;s10;s11;s12;s4;s15;s15;s13;s14;s5;s18;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11070.inp" -scrdir="/scratch/" chk=000209746-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 000209746 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 16 16 16 14 14 12 12 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 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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| 0.001192 0.000280 0.112995 0.025841 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.048565e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1826.2501556349 280 656 280 86 86 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 44 44 44 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 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,23,13,14,11,12,19,8,10,22,18,15,16,6,7,9,21,20,17,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44OO1ONNC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8s9;s6;s7;s11;s12s13;s5;s15;s2s4s5;s16;s16;s1s18;s3s20;s19s21;s1;s3;s8;s8;s10;s11;s12;s4;s15;s15;s13;s14;s5;s18;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.657332 0.000000 2.908501 7.931144 0.000000 8.184876 2.355036 8.339008 0.000000 5.955658 2.342863 6.530038 2.346494 0.000000 11.808878 5.110284 11.616770 3.682201 6.019668 0.000000 10.561509 4.392519 10.462755 2.507742 4.839416 1.426796 0.000000 11.715602 4.447286 11.542345 3.760541 5.910938 1.520736 2.397094 0.000000 9.539393 2.919345 9.538340 1.410159 3.693684 2.351573 1.480004 2.373682 0.000000 10.263974 2.931721 10.210885 2.524743 4.476466 2.389007 2.339582 1.520695 1.377906 0.000000 12.991174 6.506497 12.725843 4.930660 7.275813 1.404404 2.457173 2.659916 3.686623 3.777178 0.000000 10.626105 5.360728 10.532404 3.129627 5.226287 2.468480 1.413429 3.742972 2.636267 3.722657 2.859895 0.000000 13.043002 7.192757 12.782295 5.266785 7.534886 2.433923 2.816042 3.905756 4.274018 4.751917 1.419958 2.461176 0.000000 11.934158 6.706345 11.751093 4.531480 6.638006 2.820931 2.433558 4.321457 3.868360 4.728642 2.462817 1.416196 1.416306 0.000000 4.917370 2.864148 5.791379 3.731388 1.472059 7.341196 6.239013 7.049544 4.990213 5.550094 8.644464 6.693389 8.975844 8.106648 0.000000 3.698358 3.998323 4.265927 4.676841 2.500027 8.267909 7.118755 8.052577 5.961878 6.586117 9.526054 7.441475 9.767860 8.824115 1.525892 0.000000 7.222312 1.267801 7.537030 1.407677 1.395912 4.852811 3.836105 4.575642 2.502840 3.106763 6.182438 4.536653 6.635521 5.939005 2.502492 3.597581 0.000000 2.372664 5.298639 3.718147 5.925407 3.648478 9.571071 8.369469 9.404780 7.261113 7.933576 10.804788 8.579540 10.967039 9.943996 2.550582 1.412800 4.880221 0.000000 4.236463 4.180112 3.773811 4.747509 3.057150 8.080325 6.994512 7.871383 5.901866 6.484034 9.299652 7.330551 9.553133 8.661138 2.561139 1.415034 3.831359 2.430486 0.000000 1.402654 6.459259 2.425425 7.006600 4.848666 10.579226 9.369058 10.454869 8.324112 9.015681 11.774135 9.503299 11.880223 10.824904 3.865357 2.473599 6.040776 1.414189 2.840006 0.000000 2.527169 6.569739 1.410769 7.043780 5.154189 10.419106 9.260924 10.304034 8.269771 8.931315 11.575985 9.400981 11.687230 10.675369 4.382207 2.856520 6.176796 2.449570 2.461634 1.430159 0.000000 3.782306 5.557399 2.492979 6.019738 4.400332 9.228430 8.140281 9.076696 7.145513 7.747445 10.386227 8.369513 10.565375 9.636572 3.856104 2.451281 5.207721 2.802302 1.410555 2.454031 1.416887 0.000000 1.475455 8.869539 2.793886 9.501386 7.306707 13.080147 11.859402 12.947315 10.825929 11.499589 14.264198 11.938168 14.329540 13.233074 6.229244 4.930001 8.517325 3.700140 5.225727 2.503108 3.075128 4.464495 0.000000 4.372042 8.403479 1.464311 8.733664 7.208434 11.736162 10.658972 11.673933 9.812127 10.438585 12.784115 10.729749 12.842243 11.872911 6.640969 5.144683 8.045007 4.907522 4.285780 3.758146 2.458247 2.875455 4.146984 0.000000 12.400864 4.944252 12.399289 4.471906 6.528818 2.189881 3.166820 1.109518 3.141877 2.190628 3.033225 4.443978 4.340316 4.903864 7.606122 8.733338 5.187990 10.054797 8.674142 11.178336 11.121497 9.933426 13.659207 12.598493 0.000000 12.147195 4.929883 11.738138 4.465959 6.530244 2.189141 3.164724 1.109323 3.139780 2.191864 3.031567 4.439566 4.336500 4.898833 7.596916 8.479504 5.182040 9.869468 8.135832 10.836305 10.556941 9.259909 13.307874 11.744645 1.773930 0.000000 9.965423 2.372503 9.961993 2.915816 4.373011 3.444618 3.390439 2.321054 2.194471 1.088173 4.808954 4.738398 5.833464 5.802779 5.202674 6.272333 2.984658 7.618819 6.205398 8.718961 8.663299 7.493136 11.157424 10.223439 2.733169 2.728520 0.000000 13.950558 7.209155 13.635245 5.853383 8.195590 2.179457 3.455963 2.966216 4.529674 4.338086 1.096288 3.956158 2.187180 3.455175 9.519823 10.427350 7.027990 11.735002 10.171166 12.711462 12.486503 11.259963 15.207727 13.651297 3.089634 3.088625 5.272344 0.000000 9.803112 5.301987 9.794493 2.950419 4.692847 3.475385 2.202233 4.598098 2.978166 4.267317 3.957874 1.098167 3.449229 2.176137 6.157740 6.811428 4.284051 7.852722 6.763322 8.739355 8.686370 7.752455 11.125621 10.057068 5.318535 5.312370 5.172389 5.054079 0.000000 8.014961 3.245513 8.193274 1.021129 2.481858 4.005370 2.636340 4.421046 2.075872 3.381109 5.076912 2.756390 5.131495 4.161563 3.953042 4.742326 2.095156 5.876322 4.835665 6.894946 6.947804 6.009477 9.357386 8.605757 5.154160 5.147274 3.902607 6.092250 2.250648 0.000000 5.553313 2.329280 6.276299 3.890880 2.063548 7.270070 6.329876 6.753501 4.949307 5.233009 8.633249 6.999028 9.133836 8.410914 1.105957 2.183457 2.499270 3.240152 2.921411 4.476053 4.883526 4.235025 6.750033 7.037004 7.247445 7.227831 4.688900 9.421678 6.619725 4.369233 0.000000 4.823028 3.568559 6.235430 4.345498 2.125398 7.937461 6.813354 7.678503 5.611430 6.195089 9.218724 7.199388 9.505682 8.597175 1.107767 2.167722 3.200617 2.623275 3.464019 4.036666 4.864357 4.618746 6.196193 7.253778 8.130118 8.324551 5.856844 10.105885 6.612319 4.482542 1.780943 0.000000 14.038230 8.286047 13.730753 6.352532 8.602236 3.428087 3.911770 4.826626 5.368072 5.793293 2.183254 3.448852 1.095773 2.177152 10.050536 10.818596 7.727214 12.000894 10.581369 12.887404 12.671029 11.553702 15.318499 13.749862 5.159904 5.155599 6.865437 2.516903 4.344487 6.174221 10.225847 10.568391 0.000000 12.174020 7.532093 11.995598 5.257789 7.181413 3.916757 3.429327 5.415913 4.794777 5.759746 3.451312 2.178603 2.177192 1.095899 8.649742 9.278207 6.652721 10.309104 9.126829 11.126942 10.983151 10.018998 13.466037 12.115496 5.984877 5.978619 6.819556 4.354158 2.497868 4.713681 9.065980 9.092648 2.498911 0.000000 5.879591 3.253153 6.475490 2.518631 1.021302 6.130961 4.821336 6.270579 3.927921 4.945575 7.276286 4.924740 7.340425 6.297252 2.145328 2.801437 2.110676 3.746726 3.329831 4.848098 5.165248 4.513534 7.269646 7.166059 6.931253 6.935563 5.038184 8.266561 4.212283 2.219844 2.983508 2.562438 8.368236 6.702849 0.000000 2.515042 5.625550 4.569064 6.275984 3.936840 9.955272 8.741485 9.787836 7.628553 8.303979 11.192566 8.936849 11.344633 10.304517 2.775680 2.189526 5.212789 1.095978 3.435675 2.145254 3.425701 3.897776 3.902949 5.860244 10.348540 10.342036 7.976946 12.129234 8.189596 6.213420 3.477227 2.384587 12.379161 10.654409 4.012522 0.000000 5.331429 3.529198 4.663495 4.086258 2.873388 7.193083 6.194836 6.934625 5.093533 5.593099 8.416299 6.641223 8.747856 7.953579 2.769036 2.177220 3.260922 3.426277 1.095402 3.935327 3.450187 2.174945 6.301409 4.926751 7.775686 7.127480 5.327578 9.246153 6.197467 4.300175 2.900673 3.833504 9.778317 8.497608 3.270827 4.349430 0.000000 4.693154 6.007376 2.753289 6.386495 5.088284 9.309499 8.297268 9.166450 7.381017 7.932495 10.411916 8.528565 10.595631 9.724713 4.724651 3.435360 5.704069 3.896327 2.164942 3.448446 2.179011 1.094099 5.170628 2.535885 10.084830 9.229830 7.710293 11.246710 7.974836 6.392138 5.000560 5.582867 11.548891 10.106896 5.198505 4.991863 2.488551 0.000000 2.139723 9.328429 2.324156 9.781906 7.701788 13.278524 12.043165 13.225788 11.093247 11.823023 14.408905 12.040873 14.406502 13.285059 6.765507 5.363210 8.900949 4.254853 5.429926 2.903198 3.050024 4.453559 1.101152 3.521984 14.001263 13.545895 11.546732 15.364137 11.205289 9.571214 7.340962 6.843311 15.362444 13.461483 7.577235 4.623743 6.472593 4.989368 0.000000 2.137551 8.782864 2.873789 9.658124 7.472888 13.195687 12.044031 12.943050 10.928939 11.483202 14.424388 12.242640 14.590927 13.566097 6.293658 5.001945 8.583035 3.902331 5.200369 2.771634 3.148974 4.420675 1.105666 4.085571 13.641048 13.241612 11.051379 15.323971 11.499762 9.625848 6.642253 6.337166 15.603198 13.876110 7.579220 4.186010 6.225938 5.058112 1.801036 0.000000 2.046145 9.595159 3.863041 10.223694 7.971736 13.852492 12.607278 13.732630 11.575970 12.269174 15.037179 12.655310 15.077377 13.950733 6.860958 5.686398 9.230063 4.351207 6.155192 3.345932 4.120202 5.499973 1.101132 5.192077 14.402383 14.147151 11.923578 15.995387 11.811399 10.054068 7.404896 6.666034 16.064607 14.155189 7.904560 4.294481 7.243646 6.249283 1.811913 1.807316 0.000000 4.802254 9.492458 2.047767 9.800709 8.247275 12.794756 11.706748 12.758931 10.889484 11.533052 13.817993 11.728145 13.835365 12.842992 7.646967 6.132765 9.122952 5.743258 5.356346 4.473130 3.335191 3.949054 4.269174 1.100160 13.690664 12.820853 11.323516 14.690418 11.027950 9.637346 8.063175 8.195114 14.721605 13.038765 8.165331 6.616416 6.024820 3.629648 3.456417 4.231919 5.211781 0.000000 4.866700 8.208462 2.132924 8.266996 6.949516 11.120686 10.034625 11.170303 9.306815 10.008175 12.095690 10.014555 12.077386 11.092603 6.605285 5.167029 7.739001 5.112618 4.184694 4.115507 2.777534 2.851256 4.880877 1.107453 12.138373 11.233928 9.898872 12.974358 9.334828 8.062407 7.075493 7.285255 12.946258 11.284624 6.806853 6.107808 4.693207 2.329147 4.222270 4.976363 5.909200 1.804693 0.000000 4.882402 8.155781 2.134592 8.710737 7.256505 11.610507 10.624831 11.422771 9.705444 10.196175 12.695365 10.830261 12.867286 11.991624 6.639749 5.203476 7.954207 5.139605 4.217571 4.126275 2.786520 2.870682 4.653889 1.107457 12.335253 11.415140 9.899117 13.505930 10.249071 8.707026 6.864822 7.337692 13.793450 12.322674 7.359189 6.133699 4.724595 2.337514 4.206912 4.339352 5.726186 1.804579 1.809614 0.000000 C19H20N2O3 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 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,23,13,14,11,12,19,8,10,22,18,15,16,6,7,9,21,20,17,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44OO1ONNC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8s9;s6;s7;s11;s12s13;s5;s15;s2s4s5;s16;s16;s1s18;s3s20;s19s21;s1;s3;s8;s8;s10;s11;s12;s4;s15;s15;s13;s14;s5;s18;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5844455 0.0701089 0.0677168 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= 17020 NPrTT= 87300 LenC2= 12763 LenP2D= 39367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.63D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 258 258 258 258 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.39765792732 -1069.29371476844 0.103943158888 -1069.65152181631 -0.357807047871 -1069.61811668480 0.033405131510 -1069.74545772114 -0.127341036346 -1069.79726736814 -0.051809646994 -1069.79811359764 -0.000846229499 -1069.79883833199 -0.000724734357 -1069.79889610444 -0.000057772447 -1069.79889959274 -0.000003488303 -1069.79893633868 -0.000036745940 -1069.79893678014 -0.000000441462 -1069.79893678640 -0.000000006259 -1069.79893707443 -0.000000288025 -1069.79893709645 -0.000000022018 -1069.79893709775 -0.000000001299 -1069.79893709793 -0.000000000188 -1069.79893709793 0.000000000006 -1069.79893710 18 1.064548230867e+03 -6.146607129858e+03 2.186009806258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944506. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.56D+02 9.14D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.77D+02 2.78D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.36D-01 5.56D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.16D-04 1.40D-03. 94 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.72D-08 1.63D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 5.69D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.71D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 637 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.784 7.578 196.864 23.289 -15.642 184.599 527.762 5.780 375.550 73.914 -61.852 385.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3962S 2017-11-12T03:40:46.000+01:00 -18.79812 -18.78212 -18.72652 -14.03725 -14.02393 -10.02595 -9.96715 -9.96316 -9.95762 -9.94143 -9.93617 -9.93404 -9.91251 -9.91093 -9.90905 -9.90895 -9.90872 -9.90572 -9.90380 -9.90313 -9.90172 -9.90129 -9.90122 -9.88564 -0.97525 -0.95701 -0.95102 -0.86232 -0.83973 -0.79147 -0.77564 -0.73645 -0.70272 -0.68482 -0.68402 -0.66082 -0.64394 -0.63458 -0.61697 -0.60480 -0.56152 -0.55223 -0.54850 -0.53091 -0.52692 -0.51096 -0.49628 -0.48348 -0.47244 -0.45150 -0.44475 -0.41983 -0.41826 -0.41416 -0.41247 -0.40519 -0.39847 -0.39597 -0.39342 -0.38345 -0.38275 -0.37738 -0.37547 -0.37246 -0.35434 -0.34903 -0.33877 -0.33813 -0.33228 -0.32232 -0.32173 -0.31657 -0.30642 -0.29624 -0.29337 -0.28740 -0.28438 -0.27226 -0.25389 -0.22587 -0.21834 -0.21640 -0.21369 -0.20622 -0.17847 -0.17231 -0.04964 -0.03536 -0.03362 -0.02792 -0.00229 0.02458 0.02845 0.04468 0.05811 0.07976 0.08535 0.09195 0.09788 0.10135 0.11253 0.11303 0.11723 0.11998 0.12470 0.13338 0.13439 0.14124 0.14608 0.15171 0.16145 0.16181 0.16339 0.16802 0.17363 0.17673 0.18108 0.18425 0.18508 0.18859 0.20182 0.20552 0.20898 0.21286 0.21498 0.22011 0.22735 0.23261 0.24469 0.25135 0.25975 0.26499 0.26674 0.26836 0.27302 0.27611 0.28544 0.29305 0.29507 0.29913 0.30789 0.30829 0.31039 0.31345 0.32091 0.32931 0.33311 0.33627 0.33732 0.34874 0.35183 0.36067 0.36085 0.36871 0.36990 0.37313 0.38030 0.38693 0.39080 0.39530 0.40293 0.40837 0.41137 0.41563 0.42126 0.42415 0.42867 0.43106 0.43329 0.43780 0.44417 0.44819 0.44892 0.45603 0.47717 0.48241 0.49104 0.50277 0.50547 0.51345 0.52952 0.53551 0.54582 0.55420 0.57439 0.58161 0.59810 0.60133 0.61327 0.62141 0.63305 0.64443 0.64689 0.65468 0.66190 0.68941 0.70554 0.71183 0.73471 0.73936 0.75480 0.76941 0.77611 0.79481 0.79981 0.80891 0.81795 0.82421 0.84925 0.86690 0.87761 0.88056 0.88744 0.91143 0.91997 0.93012 0.93974 0.94940 0.95607 0.96689 0.97424 1.00195 1.00717 1.02146 1.03032 1.04121 1.05302 1.06299 1.06701 1.08485 1.09271 1.09745 1.10222 1.11201 1.11893 1.13523 1.15173 1.15483 1.17340 1.17684 1.19284 1.22178 1.25172 1.27658 1.30359 1.31081 1.31874 1.36479 1.41044 1.43346 1.44316 1.46002 1.50929 1.69638 1.75846 1.78947 22.27527 22.30804 22.41621 22.50624 22.50924 22.52106 22.54223 22.58303 22.58763 22.59419 22.62253 22.62952 22.65984 22.68706 22.70111 22.72631 22.74572 22.78925 22.79719 31.48078 31.51652 41.55368 41.55748 41.56367 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 39 40 41 42 43 44 O O O N N C C 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 H H H H H H H H -0.289010 -0.287597 -0.289037 -0.472376 -0.420066 0.312479 0.095374 -0.589083 0.309505 -0.353882 -0.407600 -0.365591 -0.235324 -0.252642 -0.516238 0.549794 0.287567 -0.588379 -0.415370 0.224048 0.213256 -0.325416 -0.502669 -0.535885 0.237314 0.236818 0.290909 0.241441 0.206453 0.290371 0.266445 0.227932 0.224474 0.223711 0.284673 0.257930 0.248126 0.238428 0.248353 0.215660 0.224888 0.241875 0.224555 0.223789 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.289010 -0.287597 -0.289037 -0.182005 -0.135393 0.312479 0.095374 -0.114951 0.309505 -0.062973 -0.166159 -0.159138 -0.010850 -0.028931 -0.021861 0.549794 0.287567 -0.330449 -0.167244 0.224048 0.213256 -0.086988 0.186232 0.154333 0.00000 -7.29777544e-01 1.50457669e+00 -1.37664053e-01 3.44784006e+02 7.57849210e+00 1.96863987e+02 2.32887337e+01 -1.56418882e+01 1.84598760e+02 -4.4391 -0.0010 -0.0005 0.0006 2.6743 3.8486 13.2628 15.6295 20.5972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1446 15.3400 20.5777 41.6677 55.8391 66.5447 71.7126 97.5116 120.5189 140.1083 156.5554 160.7678 187.0733 203.1797 206.0638 229.1006 238.5604 243.8639 278.5480 283.2551 312.4626 331.7398 363.4697 387.7377 412.6990 422.9589 446.2517 457.7795 467.9025 480.1927 527.4277 542.9627 570.7751 585.9541 610.1912 620.1130 627.3386 683.0311 705.2977 705.8035 711.0838 718.1100 726.5879 742.5585 767.3375 798.3696 805.3514 809.0367 832.8308 850.6157 876.3414 887.4973 917.3148 922.5112 930.4987 949.6208 978.2861 981.0279 985.0173 998.9865 1021.2392 1029.1798 1057.3363 1096.4785 1107.7007 1108.6048 1110.3282 1112.9761 1139.3078 1145.5787 1154.2635 1169.1226 1176.7626 1194.6474 1203.3090 1204.4338 1209.9263 1235.6175 1254.7209 1257.9291 1280.3983 1293.1798 1323.8129 1344.4754 1382.7607 1399.3757 1407.5190 1422.8284 1434.8076 1446.7820 1447.0843 1454.3546 1459.4637 1465.5131 1469.5166 1473.1251 1475.6961 1488.7782 1498.5157 1510.7966 1583.6812 1588.4024 1616.6585 1618.4115 1623.3848 1643.8271 2959.3035 2970.2027 2983.3697 2986.8366 3008.6255 3045.7109 3047.4255 3094.1274 3101.0550 3121.5595 3123.2955 3124.2892 3137.3973 3139.2462 3141.6075 3159.2231 3163.5213 3236.9147 3535.7346 3547.3352 4.3239 4.9405 4.9350 2.7102 5.2082 4.3688 5.6701 4.3518 2.7071 2.0280 5.2953 2.9751 2.6983 4.1001 3.9944 2.6954 3.8727 1.2540 1.9500 4.4779 3.7269 3.5635 3.1792 1.6500 2.7895 3.3359 4.1717 4.4062 3.6517 3.2045 4.1294 6.5985 1.2835 5.7372 4.2337 3.7837 4.8184 5.4017 8.8231 5.7960 5.6123 1.7287 3.5680 4.5441 2.0173 1.6082 1.2888 3.7538 4.4612 1.3377 3.8715 1.6435 1.6118 2.2374 1.7087 1.7086 1.3301 3.1413 2.9698 3.5404 2.2155 2.4341 4.6490 2.5315 1.3795 1.1387 1.2576 1.9565 1.9193 1.4778 1.4616 1.1405 1.5307 2.1149 1.8498 1.9758 1.6012 1.2837 2.5331 1.9132 2.1180 1.6445 2.4973 1.6356 5.6845 4.1473 2.0400 1.2165 1.1853 2.3045 1.4076 1.0611 2.4890 1.0506 1.0513 1.1815 1.0847 1.8084 2.4368 2.5428 7.3771 6.4854 6.5106 7.1068 5.4656 5.7105 1.0327 1.0607 1.0636 1.0319 1.0982 1.0980 1.1040 1.1004 1.0883 1.0995 1.0873 1.1051 1.0931 1.0882 1.0910 1.0998 1.0951 1.0963 1.0769 1.0769 0.0002 0.0007 0.0012 0.0028 0.0096 0.0114 0.0172 0.0244 0.0232 0.0235 0.0765 0.0453 0.0556 0.0997 0.0999 0.0834 0.1299 0.0439 0.0891 0.2117 0.2144 0.2311 0.2475 0.1462 0.2799 0.3516 0.4895 0.5440 0.4710 0.4354 0.6768 1.1461 0.2464 1.1606 0.9288 0.8572 1.1173 1.4848 2.5859 1.7012 1.6720 0.5252 1.1098 1.4763 0.6998 0.6040 0.4925 1.4476 1.8231 0.5703 1.7518 0.7627 0.7991 1.1219 0.8717 0.9078 0.7500 1.7812 1.6977 2.0817 1.3614 1.5190 3.0622 1.7932 0.9973 0.8245 0.9135 1.4279 1.4678 1.1427 1.1473 0.9185 1.2488 1.7784 1.5781 1.6887 1.3811 1.1547 2.3497 1.7837 2.0458 1.6204 2.5786 1.7420 6.4038 4.7850 2.3812 1.4510 1.4377 2.8421 1.7367 1.3224 3.1237 1.3294 1.3376 1.5107 1.3917 2.3616 3.2239 3.4196 10.9011 9.6407 10.0256 10.9674 8.4865 9.0915 5.3286 5.5136 5.5774 5.4240 5.8569 6.0012 6.0409 6.2069 6.1663 6.3125 6.2495 6.3554 6.3396 6.3182 6.3442 6.4675 6.4574 6.7676 7.9320 7.9838 0.4270 0.6315 0.7055 7.2614 2.9108 6.1504 5.6793 8.1316 1.4710 0.3485 1.1389 0.5281 0.6010 0.2215 2.6946 6.0757 2.9726 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