Gaussian 09 GINC-KIMIK2033 CBGUSER 000202733 EM64L-G09RevD.01 7-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 290.2081999999998 0 1 AuxInfo=1/0/N:8,21,22,23,20,18,19,13,14,6,12,11,7,5,9,10,15,16,17,4,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:48OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s6;s7;s10;s10;s9;s9;s1s12;s2s11;s3s15s16;s13;s14;s18s19;s1;s2;s3;s5;s6;s6;s4;s7;s7;s8;s8;s8;s11;s12;s13;s14;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24373.inp" -scrdir="/scratch/" chk=000202733.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 000202733 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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 R47 R48 R49 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 15 21 16 22 17 23 5 7 27 6 8 24 9 25 26 10 28 29 30 31 32 13 14 11 12 16 33 15 34 18 35 19 36 17 17 20 37 20 38 39 40 41 42 43 44 45 46 47 48 1.3681 1.4521 1.3746 1.4508 1.3874 1.4544 1.4956 1.4964 1.0263 1.5502 1.538 1.1221 1.5046 1.1109 1.108 1.5116 1.1179 1.1136 1.095 1.0957 1.0955 1.4031 1.4044 1.4045 1.3928 1.3963 1.0871 1.4126 1.087 1.3983 1.0873 1.3957 1.0921 1.4082 1.4209 1.3975 1.0883 1.3996 1.0883 1.0871 1.0954 1.093 1.0969 1.0972 1.0937 1.0942 1.0944 1.0912 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 15 16 17 5 5 7 4 4 4 6 6 8 5 5 5 9 9 25 4 4 4 10 10 28 5 5 5 30 30 31 6 6 13 7 7 11 10 10 16 10 10 15 9 9 18 9 9 19 1 1 12 2 2 11 3 3 15 13 13 20 14 14 20 18 18 19 1 1 1 40 40 41 2 2 2 43 43 44 3 3 3 46 46 47 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 7 27 27 6 8 24 8 24 24 9 25 26 25 26 26 10 28 29 28 29 29 30 31 32 31 32 32 13 14 14 11 12 12 16 33 33 15 34 34 18 35 35 19 36 36 12 17 17 11 17 17 15 16 16 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.6724 117.6338 114.1655 112.9064 110.4766 109.7126 107.8169 112.9259 108.1138 110.4131 108.721 108.7486 112.1158 110.3908 109.5611 109.0372 110.5235 104.9729 110.5497 107.4491 112.9804 108.7817 110.6771 106.1774 112.1692 111.5503 111.2821 107.294 107.31 106.958 120.1934 120.3348 119.4686 119.8541 119.4934 120.6418 119.4679 118.8755 121.6566 119.7538 122.0046 118.2414 120.1186 120.2357 119.6457 120.1774 119.3264 120.4928 111.9706 127.2729 120.7518 124.8828 113.8818 121.2262 119.3443 122.2711 118.1577 120.261 119.7697 119.9693 120.2435 119.8764 119.8801 119.7307 120.1622 120.1071 101.7144 109.7218 110.2466 112.0974 111.9974 110.7176 101.6182 110.3639 110.2249 111.3447 111.0044 111.8425 101.9628 110.481 109.6036 111.9305 111.1208 111.3577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 21 21 15 15 15 22 22 16 16 16 23 23 17 17 17 7 7 7 27 27 27 5 5 5 27 27 27 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 5 5 25 25 26 26 4 4 28 28 29 29 6 6 14 14 6 6 13 13 7 7 12 12 7 7 11 11 10 10 33 33 10 10 34 34 9 9 35 35 9 9 36 36 1 1 12 12 2 2 11 11 13 13 37 37 14 14 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 21 21 21 16 16 22 22 22 17 17 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 12 17 40 41 42 11 17 43 44 45 15 16 46 47 48 6 8 24 6 8 24 10 28 29 10 28 29 9 25 26 9 25 26 9 25 26 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 11 12 11 12 11 12 18 35 18 35 19 36 19 36 16 33 16 33 15 34 15 34 2 17 2 17 1 17 1 17 20 37 20 37 20 38 20 38 3 16 3 16 3 15 3 15 19 39 19 39 18 39 18 39 -178.2508 0.9613 174.3169 -66.8372 55.3564 1.8953 -179.1979 179.1537 -62.638 61.3962 122.6883 -62.888 -176.7339 -57.6118 65.4614 163.1604 -74.5831 45.7837 -73.5642 48.6922 169.059 167.7938 -73.6344 43.1428 44.096 162.6678 -80.555 -88.7142 33.0673 148.1922 147.4932 -90.7253 24.3996 28.2688 150.0503 -94.8248 -63.9057 56.4953 175.8607 56.8835 177.2846 -63.35 176.0912 -63.5077 55.8576 -119.5881 61.0661 117.8591 -61.4867 2.9611 -176.3847 48.6934 -132.4871 -69.0641 109.7554 174.6475 -6.5331 -179.1941 0.8334 0.1573 -179.8152 179.2835 -1.3879 -0.0669 179.2616 178.6101 -1.2917 -0.1955 179.9026 -178.8239 0.9958 -0.0139 179.8057 179.1763 0.3453 -0.9247 -179.7557 179.3486 0.0782 -0.4778 -179.7482 -0.0946 179.9449 179.8781 -0.0825 -0.0868 179.8591 -179.4074 0.5385 -4.4317 -179.0846 174.7181 0.0652 6.2827 -179.2303 -174.766 -0.2791 -0.0594 -179.9926 179.9011 -0.0322 0.1501 -179.9166 -179.7957 0.1375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14598 LenP2D= 44677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.44D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 238 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00016440 0.00000001 0.00000001 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 R47 R48 R49 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 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.65800 2.79035 2.65863 2.77192 2.66993 2.79610 2.79387 2.78699 1.94434 2.94071 2.93672 2.09778 2.87557 2.09595 2.09362 2.88858 2.09849 2.10887 2.09300 2.08901 2.09152 2.68229 2.68001 2.67526 2.66185 2.66684 2.06677 2.67926 2.06964 2.67036 2.07497 2.67209 2.07379 2.68646 2.70184 2.67379 2.07170 2.67336 2.07212 2.07131 2.08097 2.08262 2.09295 2.07938 2.09116 2.09095 2.08133 2.09199 2.08494 2.06519 2.04324 2.01541 2.05449 1.96798 1.96667 1.90464 1.99645 1.85749 1.92996 1.88058 1.88999 1.98380 1.89319 1.88167 1.91794 1.92395 1.85868 1.95434 1.86461 1.98910 1.90409 1.89676 1.85041 1.93098 1.93759 1.94351 1.88376 1.88488 1.88086 2.10314 2.11560 2.06442 2.09016 2.10212 2.09012 2.09393 2.05383 2.13543 2.10542 2.12180 2.05594 2.11181 2.08343 2.08794 2.11217 2.08240 2.08862 2.02610 2.15730 2.09788 2.16104 2.01379 2.10831 2.08374 2.12854 2.07008 2.09708 2.09256 2.09353 2.09658 2.09302 2.09351 2.08429 2.09927 2.09959 1.83035 1.93780 1.92637 1.93754 1.91669 1.91384 1.83380 1.94707 1.94021 1.91983 1.91879 1.90337 1.83668 1.92761 1.92625 1.92023 1.92537 1.92597 -2.33478 0.87315 3.06254 -1.12677 0.99927 0.05873 -3.09310 3.11183 -1.09169 1.03701 2.08612 -1.09964 -3.07822 -1.00653 1.12790 2.93532 -1.17576 0.91042 -1.01183 1.16027 -3.03673 -2.81626 -0.73260 1.30502 1.13031 -3.06920 -1.03158 -1.08409 1.05477 3.06093 2.98848 -1.15585 0.85032 0.92598 3.06485 -1.21218 -1.12931 0.96177 3.05750 1.02927 3.12035 -1.06710 3.08601 -1.10609 0.98964 -1.28737 1.84762 2.87065 -0.27754 0.82731 -2.32088 0.60243 -2.58191 -1.45787 1.64098 2.81521 -0.36912 3.12629 -0.01490 -0.00889 3.13311 -3.12913 0.00979 0.00601 -3.13826 3.10228 -0.04018 0.00313 -3.13932 -3.10835 0.04137 -0.00950 3.14021 -3.13055 0.02182 0.01195 -3.11888 -3.08675 -0.00907 0.04702 3.12470 0.00609 3.14094 -3.13591 -0.00106 -0.00031 -3.12886 -3.13922 0.01541 -0.07842 3.10586 3.13211 0.03320 0.01400 3.11175 -3.13750 -0.03974 -0.00020 3.13175 -3.13504 -0.00309 -0.00266 -3.13460 3.12589 -0.00605 0.00041 0.00047 0.00023 -0.00030 -0.00025 -0.00008 -0.00064 -0.00017 -0.00015 0.00074 -0.00003 0.00006 -0.00033 -0.00003 -0.00011 -0.00011 0.00000 0.00034 -0.00013 -0.00016 -0.00010 -0.00009 -0.00055 0.00003 -0.00009 -0.00031 -0.00002 -0.00076 -0.00003 -0.00030 -0.00009 -0.00001 -0.00029 -0.00005 -0.00015 -0.00026 -0.00010 -0.00032 0.00012 -0.00007 0.00004 -0.00053 -0.00008 0.00000 -0.00008 -0.00012 -0.00009 -0.00007 -0.00023 -0.00104 -0.00042 0.00048 -0.00050 0.00028 0.00008 0.00079 -0.00030 -0.00014 -0.00044 -0.00005 0.00014 0.00062 -0.00029 -0.00029 0.00015 -0.00038 0.00017 0.00041 -0.00048 0.00030 0.00013 -0.00043 0.00006 0.00010 -0.00017 -0.00001 0.00005 -0.00006 0.00011 -0.00044 0.00065 -0.00021 0.00031 -0.00015 -0.00017 0.00000 0.00007 -0.00007 0.00013 -0.00013 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65801 2.79035 2.65863 2.77192 2.66992 2.79610 2.79387 2.78700 1.94434 2.94070 2.93672 2.09778 2.87557 2.09595 2.09362 2.88858 2.09849 2.10887 2.09300 2.08901 2.09152 2.68229 2.68001 2.67526 2.66185 2.66684 2.06677 2.67926 2.06964 2.67036 2.07497 2.67209 2.07379 2.68647 2.70182 2.67379 2.07170 2.67336 2.07212 2.07131 2.08097 2.08262 2.09295 2.07938 2.09116 2.09095 2.08133 2.09198 2.08495 2.06520 2.04325 2.01540 2.05448 1.96796 1.96666 1.90464 1.99645 1.85750 1.92996 1.88058 1.89000 1.98379 1.89319 1.88167 1.91794 1.92395 1.85868 1.95435 1.86462 1.98909 1.90409 1.89676 1.85041 1.93098 1.93759 1.94350 1.88376 1.88488 1.88085 2.10314 2.11560 2.06443 2.09016 2.10211 2.09012 2.09393 2.05383 2.13543 2.10542 2.12180 2.05593 2.11181 2.08343 2.08795 2.11217 2.08240 2.08862 2.02611 2.15730 2.09787 2.16105 2.01378 2.10831 2.08376 2.12851 2.07009 2.09708 2.09256 2.09353 2.09658 2.09302 2.09351 2.08429 2.09927 2.09959 1.83036 1.93779 1.92636 1.93753 1.91668 1.91385 1.83380 1.94707 1.94021 1.91983 1.91879 1.90337 1.83668 1.92761 1.92625 1.92023 1.92537 1.92598 -2.33472 0.87321 3.06279 -1.12652 0.99953 0.05873 -3.09310 3.11184 -1.09168 1.03702 2.08613 -1.09964 -3.07821 -1.00652 1.12791 2.93536 -1.17572 0.91047 -1.01182 1.16028 -3.03671 -2.81630 -0.73263 1.30499 1.13031 -3.06920 -1.03158 -1.08412 1.05474 3.06090 2.98845 -1.15588 0.85029 0.92595 3.06481 -1.21221 -1.12929 0.96179 3.05752 1.02929 3.12037 -1.06708 3.08603 -1.10608 0.98965 -1.28755 1.84743 2.87048 -0.27773 0.82713 -2.32107 0.60239 -2.58194 -1.45792 1.64094 2.81516 -0.36917 3.12627 -0.01490 -0.00889 3.13311 -3.12911 0.00981 0.00601 -3.13826 3.10228 -0.04016 0.00313 -3.13931 -3.10835 0.04137 -0.00950 3.14022 -3.13055 0.02181 0.01193 -3.11889 -3.08673 -0.00906 0.04703 3.12470 0.00609 3.14094 -3.13591 -0.00107 -0.00031 -3.12886 -3.13922 0.01542 -0.07844 3.10584 3.13209 0.03319 0.01401 3.11176 -3.13748 -0.03973 -0.00020 3.13175 -3.13504 -0.00310 -0.00265 -3.13460 3.12589 -0.00606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001036 0.000249 0.001035 0.000164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.368359e-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 R47 R48 R49 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 15 21 16 22 17 23 5 7 27 6 8 24 9 25 26 10 28 29 30 31 32 13 14 11 12 16 33 15 34 18 35 19 36 17 17 20 37 20 38 39 40 41 42 43 44 45 46 47 48 1.4066 1.4766 1.4069 1.4668 1.4129 1.4796 1.4785 1.4748 1.0289 1.5562 1.554 1.1101 1.5217 1.1091 1.1079 1.5286 1.1105 1.116 1.1076 1.1055 1.1068 1.4194 1.4182 1.4157 1.4086 1.4112 1.0937 1.4178 1.0952 1.4131 1.098 1.414 1.0974 1.4216 1.4298 1.4149 1.0963 1.4147 1.0965 1.0961 1.1012 1.1021 1.1075 1.1004 1.1066 1.1065 1.1014 1.107 1.1033 -DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-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 = -0.0002 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 A78 A79 A80 A81 A82 A83 A84 15 16 17 5 5 7 4 4 4 6 6 8 5 5 5 9 9 25 4 4 4 10 10 28 5 5 5 30 30 31 6 6 13 7 7 11 10 10 16 10 10 15 9 9 18 9 9 19 1 1 12 2 2 11 3 3 15 13 13 20 14 14 20 18 18 19 1 1 1 40 40 41 2 2 2 43 43 44 3 3 3 46 46 47 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 7 27 27 6 8 24 8 24 24 9 25 26 25 26 26 10 28 29 28 29 29 30 31 32 31 32 32 13 14 14 11 12 12 16 33 33 15 34 34 18 35 35 19 36 36 12 17 17 11 17 17 15 16 16 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.3265 117.069 115.4745 117.7139 112.7567 112.6819 109.1279 114.3883 106.4266 110.5785 107.7494 108.2886 113.6631 108.4716 107.812 109.8901 110.2343 106.4944 111.9756 106.8343 113.9671 109.0963 108.6762 106.0206 110.6373 111.0156 111.3547 107.9317 107.9955 107.7651 120.5011 121.215 118.2828 119.7572 120.4424 119.7553 119.9732 117.6757 122.3511 120.6317 121.5703 117.7964 120.9978 119.3719 119.6303 121.0183 119.3126 119.6689 116.0873 123.6041 120.1995 123.8185 115.3816 120.7973 119.3897 121.9562 118.6071 120.1537 119.8948 119.9504 120.125 119.9213 119.9495 119.4207 120.2795 120.2975 104.8715 111.0276 110.3728 111.0126 109.8182 109.655 105.0691 111.5589 111.1659 109.9984 109.9387 109.055 105.2339 110.444 110.366 110.0213 110.3155 110.3502 -DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0007|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 21 21 15 15 15 22 22 16 16 16 23 23 17 17 17 7 7 7 27 27 27 5 5 5 27 27 27 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 5 5 25 25 26 26 4 4 28 28 29 29 6 6 14 14 6 6 13 13 7 7 12 12 7 7 11 11 10 10 33 33 10 10 34 34 9 9 35 35 9 9 36 36 1 1 12 12 2 2 11 11 13 13 37 37 14 14 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 15 15 21 21 21 16 16 22 22 22 17 17 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 12 17 40 41 42 11 17 43 44 45 15 16 46 47 48 6 8 24 6 8 24 10 28 29 10 28 29 9 25 26 9 25 26 9 25 26 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 11 12 11 12 11 12 18 35 18 35 19 36 19 36 16 33 16 33 15 34 15 34 2 17 2 17 1 17 1 17 20 37 20 37 20 38 20 38 3 16 3 16 3 15 3 15 19 39 19 39 18 39 18 -133.7729 50.0277 175.4704 -64.5594 57.2539 3.3651 -177.2215 178.2945 -62.5493 59.416 119.5258 -63.0048 -176.3689 -57.6701 64.6238 168.1812 -67.3664 52.1633 -57.9736 66.4788 -173.9915 -161.36 -41.9747 74.7723 64.7622 -175.8524 -59.1055 -62.1139 60.4339 175.3784 171.2271 -66.2251 48.7195 53.055 175.6028 -69.4527 -64.7047 55.1053 175.182 58.9731 178.7831 -61.1403 176.8155 -63.3746 56.7021 -73.761 105.861 164.4762 -15.9018 47.4014 -132.9766 34.5168 -147.9323 -83.5297 94.0212 161.2998 -21.1493 179.1232 -0.8534 -0.5096 179.5137 -179.2859 0.5611 0.3442 -179.8088 177.7474 -2.3019 0.1795 -179.8699 -178.0952 2.37 -0.5442 179.921 -179.3671 1.2499 0.6846 -178.6984 -176.8576 -0.5199 2.6943 179.032 0.349 179.9624 -179.6743 -0.061 -0.0178 -179.2706 -179.8643 0.883 -4.493 177.9526 179.4566 1.9023 0.8019 178.2903 -179.7655 -2.277 -0.0113 179.4359 -179.6244 -0.1773 -0.1522 -179.5992 179.1003 -DE/DX = 0.0009|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 290.2081999999998 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9.980262 3.702612 7.519718 5.875507 4.749489 5.476219 5.217621 6.623592 7.299668 7.148347 7.782976 7.535567 4.138390 8.350569 5.014095 2.504211 4.346856 0.000000 10.091388 5.870823 8.608507 6.191969 6.252197 5.472542 7.052069 7.747145 3.950924 7.046481 5.965269 8.336610 3.445355 3.445913 8.695841 6.441841 7.857489 2.183423 2.183408 1.096090 10.731483 4.438258 8.740770 6.035027 5.948035 5.948795 6.530207 6.943349 8.125895 8.163675 8.414477 8.010187 4.958446 9.220675 4.348791 4.349337 2.514909 2.515078 0.000000 2.056113 6.379685 3.870969 8.074896 9.364715 10.531872 6.846392 9.792441 10.627665 5.658673 6.133694 4.340243 11.114579 10.508611 3.343874 5.479083 4.094092 11.459347 10.874330 11.345834 1.101200 7.770959 4.872448 9.424635 10.609249 11.470072 8.137206 7.158223 6.717130 9.983541 9.134561 10.783883 7.221522 4.299921 11.403770 10.324270 11.992422 10.988702 11.800432 0.000000 2.136050 4.913584 2.244997 7.681245 9.051709 10.037552 6.627637 9.745940 9.894460 5.216415 5.268138 4.160915 10.347400 9.599760 2.818802 4.291622 2.907567 10.505176 9.770815 10.226808 1.102077 6.351346 3.284758 9.099860 10.121021 11.043383 7.735720 6.959100 6.782374 9.953119 9.256357 10.754131 6.312136 4.571573 10.771166 9.452237 11.037648 9.772607 10.564491 1.815916 0.000000 2.132043 5.414723 3.322840 7.267204 8.489111 9.654818 6.005468 9.090617 9.601667 4.805628 5.154467 3.690505 9.902759 9.563261 2.760238 4.535872 3.339374 10.149267 9.820862 10.111535 1.107542 6.701721 4.684074 8.374178 9.894944 10.568366 7.524659 6.101215 6.092148 9.453719 8.469836 10.018999 6.182443 3.871494 10.154939 9.552384 10.577119 10.018671 10.514567 1.807287 1.806193 0.000000 6.938255 2.049792 4.653345 6.107599 7.119650 7.044362 6.323733 8.566413 5.959717 5.348780 3.938100 6.096225 6.188263 5.048277 5.730791 3.329641 4.446208 5.597947 4.302372 4.628477 7.306116 1.100358 4.507765 7.135373 7.196240 8.019801 6.189297 6.567201 7.311631 8.815283 8.849531 9.326717 3.664189 7.185608 7.094333 5.240560 6.163298 3.902757 4.515531 8.368916 6.812197 7.318978 0.000000 6.480908 2.137538 4.793087 4.522075 5.549692 5.418871 4.974010 6.955187 4.483250 4.204523 2.845968 5.179550 5.017555 3.522738 5.155676 2.785417 4.126819 4.769112 3.155685 3.890493 7.196826 1.106593 4.707209 5.742429 5.462597 6.444293 4.487656 5.381456 5.942392 7.109893 7.316743 7.744659 2.331519 6.216242 5.953160 3.557942 5.577666 2.900517 4.195026 8.220620 6.907774 7.288372 1.807814 0.000000 6.420163 2.132597 4.734990 4.808759 5.710013 5.815129 4.946983 7.185154 4.770847 4.177587 2.841787 5.123928 4.827692 4.224502 5.089205 2.757110 4.078236 4.375658 3.700398 3.786392 6.894439 1.106484 5.089143 5.554166 6.181158 6.747716 5.140020 4.994421 6.008828 7.599006 7.414897 7.888138 2.381774 6.156357 5.601950 4.648981 4.899416 3.790260 3.934487 7.981498 6.654598 6.718550 1.807065 1.802317 0.000000 4.475732 3.822351 2.063685 8.136481 9.580142 10.106807 7.613635 10.553783 9.653680 6.100139 5.450938 5.630968 10.231104 8.908802 4.329924 4.096668 3.333243 10.119771 8.779412 9.412978 4.289800 5.139816 1.101394 9.794797 10.010066 11.202867 7.958453 8.147102 8.054516 10.597387 10.394176 11.586434 6.212045 6.444222 10.946684 8.639866 10.760242 8.417416 9.553840 4.962638 3.309969 4.911214 5.163988 5.627715 5.895710 0.000000 3.790790 3.554056 2.135206 6.909859 8.381157 8.901105 6.481320 9.232601 8.637394 5.047178 4.554909 4.608353 9.409928 7.904370 3.504413 3.438664 2.721838 9.505032 8.015468 8.843565 4.209724 4.838390 1.107031 8.756400 8.674988 10.002039 6.574662 7.198948 6.818536 9.148269 9.101885 10.300534 5.341894 5.384340 10.120326 7.476368 10.274645 7.697803 9.165807 4.859184 3.559982 4.988103 5.141620 5.001475 5.660713 1.809274 0.000000 4.747986 2.301875 2.131397 6.845635 8.245150 8.594876 6.575260 9.345273 8.031440 5.139904 4.203067 5.079896 8.631945 7.195414 4.065323 2.894844 2.770057 8.480070 7.010542 7.695655 4.983841 3.476447 1.103305 8.489015 8.492100 9.692979 6.651775 7.135295 7.180174 9.387074 9.338122 10.341515 4.765525 6.059429 9.421885 6.941930 9.172551 6.613928 7.848997 5.856872 4.232449 5.453861 3.529986 3.864299 4.363193 1.809459 1.814469 0.000000 0.3870101 0.1378166 0.1081215 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= 265 265 266 267 267 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15139 LenP2D= 46401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.47D-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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1017.65628857563 -1017.77937035479 -0.123081779158 -1017.99067466372 -0.211304308933 -1018.00401047092 -0.013335807201 -1018.02713538278 -0.023124911862 -1018.02835394608 -0.001218563302 -1018.02839786925 -0.000043923165 -1018.02840908362 -0.000011214372 -1018.02845265641 -0.000043572789 -1018.02845221143 0.000000444983 -1018.02845314354 -0.000000932117 -1018.02845323809 -0.000000094551 -1018.02845325302 -0.000000014926 -1018.02845325366 -0.000000000640 -1018.02845325376 -0.000000000105 -1018.02845325375 0.000000000017 -1018.02845325 16 1.013983423353e+03 -6.110825636807e+03 2.210097120111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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. 6.49131679e-02 -2.27971744e-01 -8.14291778e-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 45 46 47 48 8 8 8 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 1 1 1 1 1 -0.006566551 0.008733779 0.001477880 -0.005738248 -0.011751401 -0.001737657 -0.002594706 -0.007456676 0.003884804 -0.001342780 0.004603829 0.016254699 -0.000652694 -0.004042683 -0.003978095 0.003674213 0.004070192 -0.005876550 0.006580829 -0.007582586 0.004108723 -0.000706816 0.003876815 0.004143446 0.000074243 0.005902179 -0.008862093 0.007578719 0.010470975 0.005209766 0.004514716 -0.005775882 -0.001072560 0.001386493 -0.005600292 -0.001860394 0.002523299 0.001742505 -0.000262080 -0.009299784 -0.002572273 -0.000599607 0.015445453 0.002882212 0.004941216 -0.003404524 0.011647604 -0.000313804 0.008435861 0.008318870 0.008951397 0.010694766 0.000244155 0.002859821 -0.004525563 -0.006894321 0.004098231 0.004033982 -0.007590662 0.005519359 -0.006509176 0.009779860 0.007485107 -0.011710203 -0.005055804 -0.002892020 -0.010883328 -0.010143736 0.003215713 -0.003485418 -0.001060865 -0.008894242 -0.004058072 0.002888300 0.001885222 0.000961406 -0.000592353 0.002979424 -0.000596650 0.001130035 -0.005476867 0.001455946 0.002593145 -0.003915835 -0.002586192 -0.000014382 -0.001455265 -0.000752056 -0.001951854 -0.008119005 -0.005230982 0.003283742 0.003119727 0.006178911 0.002841035 0.001934442 0.003470963 -0.002068554 -0.000288361 0.000078932 0.004131323 0.000926353 0.002731312 0.005129626 -0.002928629 -0.001965033 0.001663766 -0.001689523 0.005427823 -0.000165505 0.001315254 -0.002994041 -0.004409805 0.001913371 0.002792983 -0.004485521 0.003230384 -0.008119928 0.001454636 -0.002232410 -0.006149820 -0.000798100 -0.006135668 -0.005104196 0.000162751 -0.000750161 0.006245996 -0.005810522 -0.000401784 0.007940934 -0.000255307 -0.003688993 0.005615315 -0.002726694 0.005409914 -0.004428313 -0.002767121 -0.008400299 0.001236411 0.006057009 -0.009011498 0.000325569 -0.002035444 -0.004020849 0.016254699 0.005362263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1018.04553370805 -1018.04553437112 -0.000000663074 -1018.04568151222 -0.000147141097 -1018.04568206157 -0.000000549345 -1018.04568191134 0.000000150223 -1018.04568219035 -0.000000279005 -1018.04568219531 -0.000000004961 -1018.04568219541 -0.000000000102 -1018.04568219545 -0.000000000035 -1018.04568220 9 1.012902807449e+03 -6.174287554918e+03 2.242650334912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786245 -18.768812 -18.766586 -13.977119 -9.955221 -9.949747 -9.945632 -9.942192 -9.933121 -9.927545 -9.923135 -9.921362 -9.913496 -9.906412 -9.905999 -9.905239 -9.903280 -9.903027 -9.902878 -9.901005 -9.886188 -9.885899 -9.885567 -0.964279 -0.946150 -0.929529 -0.825401 -0.775610 -0.763195 -0.715330 -0.686162 -0.674733 -0.672499 -0.664185 -0.635318 -0.624028 -0.614081 -0.604356 -0.580122 -0.546769 -0.536857 -0.527404 -0.520367 -0.511963 -0.466228 -0.460161 -0.450420 -0.439969 -0.429189 -0.424434 -0.412955 -0.407162 -0.403494 -0.396602 -0.392640 -0.387371 -0.382901 -0.378885 -0.377021 -0.372996 -0.371721 -0.368910 -0.357995 -0.355212 -0.341133 -0.337707 -0.330980 -0.322858 -0.321609 -0.318831 -0.306094 -0.299153 -0.292713 -0.290255 -0.289798 -0.286248 -0.269227 -0.256091 -0.228499 -0.224515 -0.219462 -0.215928 -0.180309 -0.176712 -0.164908 -0.038122 -0.035037 -0.021959 -0.014111 0.031137 0.060578 0.068833 0.073631 0.078250 0.089901 0.093281 0.096801 0.098787 0.111404 0.115280 0.117649 0.122735 0.129911 0.132165 0.135618 0.139796 0.142062 0.150047 0.153587 0.160397 0.164909 0.165112 0.167716 0.171503 0.175911 0.177081 0.178761 0.182749 0.185751 0.191871 0.193290 0.197575 0.199813 0.205505 0.211771 0.221564 0.224396 0.225163 0.230715 0.235703 0.243414 0.251827 0.259634 0.262240 0.267336 0.268170 0.275710 0.281908 0.285601 0.290298 0.294976 0.299338 0.304402 0.307397 0.314222 0.321092 0.323090 0.324965 0.334028 0.339119 0.342424 0.349587 0.355162 0.358786 0.365223 0.371066 0.376508 0.383294 0.389803 0.393935 0.395213 0.404243 0.408337 0.414560 0.420573 0.424201 0.430788 0.438047 0.438930 0.444070 0.453079 0.458156 0.470921 0.477483 0.480083 0.482944 0.489962 0.498945 0.504374 0.507948 0.527195 0.563074 0.572483 0.582570 0.591961 0.598196 0.615567 0.618453 0.628893 0.635411 0.640279 0.647348 0.670210 0.687344 0.712275 0.727420 0.739899 0.755309 0.769548 0.777105 0.790934 0.805756 0.817344 0.829786 0.845792 0.852690 0.875804 0.884430 0.896655 0.899806 0.910985 0.918965 0.926174 0.932241 0.937545 0.941218 0.957260 0.983335 0.998992 1.006068 1.024788 1.028061 1.044621 1.051916 1.062638 1.072965 1.076187 1.077024 1.084272 1.091199 1.104144 1.110755 1.127987 1.132396 1.137037 1.153413 1.159969 1.170512 1.179681 1.187608 1.197517 1.199639 1.207213 1.232966 1.247227 1.257003 1.284112 1.326483 1.360361 1.399967 1.410415 1.452138 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13231 0.85943 0.94096 0.90491 0.97347 1.22594 1.23204 0.16757 0.42616 0.43460 1.13232 0.85938 0.94254 0.90714 1.10639 1.01711 1.30723 0.29464 0.23796 0.48100 1.13232 0.85944 0.93900 0.91484 1.13419 1.19481 1.10039 0.35822 0.34165 0.32637 1.15930 0.83106 0.82677 0.75797 0.89534 1.21511 0.94930 0.08875 0.47987 0.12008 1.17441 0.81414 0.73342 0.54526 0.79913 0.86001 0.91108 -0.00974 0.02916 0.17821 1.17427 0.81408 0.72068 0.71685 0.89624 0.86839 0.91016 0.19804 0.08914 0.23401 1.17429 0.81417 0.72817 0.68147 0.83132 0.90566 0.90831 0.07106 0.19817 0.19619 1.17427 0.81430 0.72539 0.69111 0.91630 0.87489 0.91184 0.22985 0.14675 0.22480 1.17443 0.81396 0.75978 0.38195 0.76886 0.90037 0.89898 0.12497 -0.16280 -0.23669 1.17439 0.81391 0.75362 0.41427 0.90635 0.90678 0.77042 -0.19250 -0.29169 0.21329 1.17426 0.81393 0.73858 0.59753 0.93378 0.90975 0.81077 0.18115 0.09911 0.27711 1.17431 0.81402 0.74292 0.57912 0.90500 0.93187 0.80349 0.18594 0.24654 0.26288 1.17439 0.81404 0.75090 0.55589 0.78628 0.92051 0.90576 0.24902 0.12433 0.12684 1.17441 0.81404 0.75312 0.55428 0.77835 0.91263 0.91634 0.24515 0.07220 0.21789 1.17444 0.81392 0.76714 0.34597 0.81081 0.89997 0.82307 -0.04037 -0.05930 0.20704 1.17443 0.81386 0.76947 0.32435 0.95403 0.75646 0.82832 -0.10524 -0.02251 0.21811 1.17434 0.81394 0.75516 0.37301 0.80866 0.87593 0.87582 0.03371 0.02204 0.23444 1.17442 0.81414 0.75535 0.52195 0.77266 0.91082 0.91887 0.22757 -0.01142 0.14712 1.17442 0.81415 0.75492 0.51972 0.77591 0.92013 0.90761 0.24118 0.07153 0.05273 1.17442 0.81418 0.75389 0.53504 0.77699 0.92962 0.89695 0.22243 0.14038 0.01253 1.17438 0.81431 0.74873 0.68713 0.77342 0.96633 0.88624 0.11174 0.19073 0.16473 1.17435 0.81429 0.74908 0.68940 0.75707 0.90878 0.96647 0.08255 0.19037 0.19943 1.17438 0.81431 0.74760 0.68923 0.97874 0.89188 0.75333 0.20982 0.16203 0.09888 0.51811 0.26635 0.51310 0.28258 0.51132 0.28372 0.50435 0.25172 0.51208 0.26974 0.51496 0.28032 0.50973 0.28334 0.51164 0.25754 0.50979 0.27706 0.50790 0.19302 0.51194 0.22951 0.51652 0.25609 0.51671 0.25521 0.51629 0.26049 0.51642 0.26165 0.51606 0.25560 0.51470 0.26327 0.50786 0.23015 0.51279 0.27635 0.51380 0.25207 0.51255 0.26001 0.51091 0.25518 0.51475 0.26157 0.51257 0.27222 0.50903 0.23426 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 45 46 47 48 O O O 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 H H H H H -0.297397 -0.285717 -0.301220 -0.323556 -0.035078 -0.621854 -0.508805 -0.709492 0.576186 0.531150 -0.535972 -0.646098 -0.407956 -0.438396 0.257314 0.288739 0.032951 -0.231484 -0.232293 -0.256426 -0.517754 -0.531779 -0.520198 0.215541 0.204325 0.204968 0.243925 0.218179 0.204716 0.206933 0.230820 0.213154 0.299088 0.258553 0.227398 0.228089 0.223218 0.221929 0.228337 0.222032 0.261992 0.210856 0.234134 0.227442 0.233906 0.223678 0.215212 0.256710 0.00000 9.84121687e-01 -1.51396583e-01 -1.25528158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5014 -0.3848 -0.3191 2.5508 -138.2020 -127.5311 -130.8414 6.8425 2.8553 4.4821 -6.0105 4.6604 1.3501 6.8425 2.8553 4.4821 -99.0435 -45.0033 2.7167 17.3471 18.6823 19.2437 4.6227 -11.2525 4.2688 -28.0628 -9006.2943 -3135.8950 -607.1367 327.1496 -275.4368 127.4942 -27.5983 -314.8228 -48.0127 -2105.7088 -1535.9563 -632.3578 78.1351 -86.6297 60.5274 0 -1018.0456822 8.908E-9 3.116E-4 -4.4686892,3.4648988,1.0037904,5.0872573,2.1228135,3.3323246 C01 [X(C19H25N1O3)] 0.9841217 -0.1513966 -0.1255282 @ -0.000106755 0.000823028 -0.000849844 0.000223140 -0.000516238 -0.000006364 0.000101486 0.000626289 -0.000850930 0.000488882 0.000424362 0.000451828 -0.001112235 -0.000231582 -0.000133647 0.000542373 -0.000811745 -0.000336129 0.000088178 -0.000236219 -0.000199347 0.000029814 0.000187958 -0.000053843 0.000042438 0.000140035 -0.000666206 0.000193004 0.000348231 -0.000247416 -0.000353364 -0.000271770 0.000291075 -0.000718545 -0.000369638 -0.000395447 -0.000349509 -0.000083690 -0.000129056 0.000052082 0.000154262 0.000372908 0.000581980 -0.000400043 0.000778931 0.000144487 0.000778501 0.000046364 0.000268843 -0.000735107 0.000224869 -0.000046872 0.000131185 0.000063401 0.000346814 0.000017150 0.000363747 -0.000047449 0.000112738 -0.000201389 -0.000574880 -0.000777266 0.000249229 -0.000114713 0.000120730 0.000257425 0.000082321 -0.000494077 0.000082977 -0.000020145 0.000121269 0.000076104 -0.000092879 0.000292855 0.000055732 -0.000135685 -0.000147842 0.000247672 -0.000147250 0.000032469 0.000164007 0.000335562 -0.000134682 -0.000060926 -0.000418292 0.000306479 0.000132635 0.000087551 0.000008611 0.000139806 0.000027212 -0.000193165 -0.000071670 -0.000059647 -0.000059304 -0.000088484 -0.000020105 -0.000040848 -0.000204667 0.000063308 -0.000025675 0.000038169 0.000150601 -0.000188295 -0.000017234 0.000188588 -0.000057539 0.000246059 0.000017117 0.000024226 -0.000103067 -0.000065046 -0.000048329 -0.000094589 0.000027718 0.000089792 0.000055964 0.000152610 0.000205312 -0.000056901 0.000250263 0.000311829 0.000590324 0.000135769 -0.000001562 -0.000111024 -0.000102342 0.000020178 0.000001455 -0.000083197 0.000087650 0.000069868 0.000085978 0.000048058 -0.000180982 0.000008894 0.000182738 0.000044383 -0.000054904 -0.000009423 0.000072100 -0.000093197 0.000238104 -0.000057868 290.2081999999998 AuxInfo=1/0/N:8,21,22,23,20,18,19,13,14,6,12,11,7,5,9,10,15,16,17,4,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:48OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s6;s7;s10;s10;s9;s9;s1s12;s2s11;s3s15s16;s13;s14;s18s19;s1;s2;s3;s5;s6;s6;s4;s7;s7;s8;s8;s8;s11;s12;s13;s14;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000202733 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:8,21,22,23,20,18,19,13,14,6,12,11,7,5,9,10,15,16,17,4,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:48OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s6;s7;s10;s10;s9;s9;s1s12;s2s11;s3s15s16;s13;s14;s18s19;s1;s2;s3;s5;s6;s6;s4;s7;s7;s8;s8;s8;s11;s12;s13;s14;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24208.inp" -scrdir="/scratch/" chk=000202733-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 000202733 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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| 0.001185 0.000315 0.161234 0.024853 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.455816e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.6887421476 280 652 280 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:8,21,22,23,20,18,19,13,14,6,12,11,7,5,9,10,15,16,17,4,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:48OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s6;s7;s10;s10;s9;s9;s1s12;s2s11;s3s15s16;s13;s14;s18s19;s1;s2;s3;s5;s6;s6;s4;s7;s7;s8;s8;s8;s11;s12;s13;s14;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.889673 0.000000 2.895575 2.781590 0.000000 6.086261 5.201928 6.505883 0.000000 7.425702 6.469406 7.923833 1.478451 0.000000 8.535918 6.800730 8.641509 2.472895 1.556155 0.000000 4.943936 5.032971 5.791364 1.474814 2.527636 3.843902 0.000000 7.912369 7.745193 8.870563 2.549174 1.554043 2.556699 3.187371 0.000000 8.661929 6.084538 8.282738 3.016984 2.576423 1.521684 4.307453 3.927884 0.000000 3.702314 3.762397 4.263270 2.489741 3.836042 4.896181 1.528570 4.654633 5.017823 0.000000 4.236542 2.486151 3.771381 2.890792 4.232819 4.920003 2.547305 5.379483 4.628470 1.415686 0.000000 2.396335 4.224521 3.745958 3.737314 5.038787 6.200709 2.550005 5.594195 6.416202 1.408592 2.442878 0.000000 9.246053 6.497261 8.779085 3.881869 3.281795 2.553968 4.907771 4.615773 1.419405 5.618296 5.181856 7.010997 0.000000 8.532533 5.405240 7.779269 3.493810 3.570593 2.561961 4.777144 4.925899 1.418201 5.111971 4.419508 6.477318 2.435903 0.000000 1.406554 3.702387 2.447151 4.896961 6.274840 7.301011 3.857514 6.946766 7.321276 2.455485 2.833624 1.417801 7.891728 7.168056 0.000000 3.769373 1.406886 2.485695 4.274867 5.637057 6.238512 3.845564 6.766722 5.804780 2.447852 1.411231 2.819810 6.307433 5.367735 2.451847 0.000000 2.492532 2.397491 1.412865 5.125423 6.539556 7.329097 4.378924 7.465193 7.072896 2.850662 2.470204 2.461474 7.603648 6.700462 1.421613 1.429753 0.000000 9.668331 6.303845 8.800757 4.897043 4.564796 3.858179 5.802826 5.976112 2.465254 6.224849 5.509440 7.596331 1.413092 2.819403 8.280416 6.403569 7.773291 0.000000 8.989752 5.170590 7.803894 4.597127 4.779062 3.864312 5.695406 6.221024 2.465254 5.773909 4.800600 7.108623 2.819672 1.414010 7.595205 5.480834 6.893018 2.443313 0.000000 9.549515 5.656780 8.329476 5.203587 5.190858 4.376457 6.157706 6.671367 2.854848 6.299934 5.337153 7.645477 2.451016 2.451259 8.143417 6.012819 7.436353 1.414909 1.414680 0.000000 1.476590 5.326312 2.911252 7.298133 8.610982 9.722262 6.113537 9.175540 9.715963 4.828481 5.164722 3.613493 10.163451 9.566914 2.475818 4.447034 3.080448 10.445362 9.867633 10.304684 0.000000 6.192332 1.466836 4.247256 5.040309 6.097770 6.142010 5.223505 7.521535 5.171206 4.278724 2.863876 5.110897 5.479234 4.379707 4.901523 2.451356 3.737167 5.094432 3.886380 4.299760 6.705483 0.000000 3.939042 2.961779 1.479632 7.057724 8.504750 9.021239 6.589375 9.480979 8.605585 5.093651 4.421008 4.732480 9.231599 7.880744 3.534818 3.107799 2.446182 9.191759 7.832685 8.517914 4.081820 4.315781 0.000000 7.577156 6.542957 8.035256 2.084793 1.110095 2.169606 2.697140 2.174873 2.750557 3.988344 4.348120 5.191213 2.946877 3.920088 6.413133 5.739441 6.661164 4.177935 4.916996 5.027088 8.637142 6.127688 8.753817 0.000000 8.571720 6.915797 8.682733 2.707292 2.178413 1.109129 4.153037 2.830271 2.166585 5.090227 5.114599 6.324012 3.450075 2.657765 7.378470 6.362760 7.403561 4.622471 4.064275 4.872317 9.838619 6.317829 8.913391 3.080063 0.000000 9.498130 7.857056 9.704569 3.415099 2.168827 1.107897 4.671346 2.676612 2.170047 5.857796 5.959345 7.131416 2.783419 3.352535 8.292137 7.297417 8.377257 4.147775 4.550657 4.873922 10.681573 7.146830 10.119152 2.536917 1.776335 0.000000 6.098207 5.262618 6.494111 1.028901 2.102688 2.697600 2.098572 2.858788 3.334569 2.781026 3.117245 3.891103 4.454115 3.508869 4.958984 4.369436 5.162763 5.438569 4.695792 5.545113 7.403608 5.157397 6.861952 2.973410 2.493034 3.686673 0.000000 5.405129 5.391776 6.223033 2.087302 2.635234 4.027305 1.110475 3.340034 4.380737 2.163408 3.008728 3.089277 4.660864 5.065719 4.343628 4.274958 4.841538 5.525368 5.874841 6.082232 6.402556 5.487678 7.168659 2.331792 4.595290 4.708219 2.975520 0.000000 4.881136 5.882103 6.243457 2.181186 2.982228 4.399958 1.115965 3.080043 5.138105 2.162033 3.433693 2.637364 5.805137 5.658320 4.045677 4.598048 4.859697 6.804866 6.682513 7.201946 6.136849 6.215067 7.054793 3.275772 4.583167 5.115390 2.520334 1.778359 0.000000 8.062723 7.975994 9.041491 2.867438 2.203417 2.801264 3.642608 1.107569 4.265796 4.969066 5.678203 5.838229 5.200243 5.048198 7.145558 7.008712 7.665316 6.545343 6.426200 7.075812 9.411897 7.788459 9.513693 3.102199 2.624174 2.977701 2.768672 4.075370 3.407761 0.000000 7.353113 7.810218 8.620851 2.801202 2.206638 3.525712 2.889135 1.105454 4.764973 4.383560 5.348808 5.110383 5.347463 5.729707 6.514837 6.696110 7.214156 6.651714 6.965567 7.369524 8.590161 7.768967 9.353581 2.546680 3.825142 3.718896 3.199698 2.960222 2.483967 1.789598 0.000000 8.939656 8.643519 9.880499 3.497737 2.211937 2.829407 4.153967 1.106786 4.199832 5.648386 6.316267 6.609762 4.678542 5.367119 7.971441 7.720996 8.472358 6.082136 6.629119 6.937013 10.165971 8.308955 10.514326 2.509089 3.243659 2.492723 3.870340 4.103903 4.078369 1.791399 1.787071 0.000000 5.328289 2.790288 4.680100 2.531313 3.692068 4.124115 2.706563 5.035013 3.626679 2.153743 1.093688 3.417774 4.164118 3.389482 3.926694 2.199895 3.474989 4.458284 3.746104 4.272380 6.241525 2.570897 5.180617 3.785664 4.390561 5.162027 2.839892 3.053707 3.745069 5.370049 5.207048 5.880144 0.000000 2.564537 5.318461 4.603858 4.102618 5.248103 6.554744 2.783564 5.507121 6.982414 2.190654 3.447009 1.095209 7.583519 7.190195 2.158210 3.914627 3.437647 8.300133 7.944587 8.471755 3.807004 6.188323 5.606961 5.409535 6.670035 7.395784 4.257893 3.261819 2.428736 5.736201 4.843612 6.499053 4.332981 0.000000 9.578249 7.252829 9.368689 4.131690 3.228217 2.753234 5.021285 4.346939 2.179274 5.938048 5.718722 7.281726 1.098027 3.432484 8.275237 6.924867 8.137801 2.176404 3.917679 3.443027 10.490027 6.338014 9.945844 2.644778 3.800708 2.650379 4.831959 4.595048 5.816118 5.085617 5.021441 4.201725 4.793919 7.729486 0.000000 8.309740 5.421121 7.628408 3.455729 3.732271 2.765636 4.787129 4.914434 2.177031 5.052443 4.428640 6.334936 3.431704 1.097401 6.998954 5.324193 6.567530 3.916795 2.177130 3.442961 9.432342 4.562162 7.592925 4.345521 2.412353 3.640141 3.147728 5.299879 5.548179 4.803362 5.721288 5.474568 3.537978 7.022959 4.341018 0.000000 10.289488 6.942538 9.403505 5.731002 5.314726 4.730862 6.495124 6.664090 3.454734 6.926271 6.236494 8.255673 2.177828 3.915679 8.921780 7.078241 8.415837 1.096298 3.438332 2.180063 10.969036 5.739866 9.878624 4.746882 5.584622 4.875084 6.370028 6.059242 7.493227 7.337016 7.275401 6.663685 5.240396 8.938460 2.502366 5.013076 0.000000 9.137342 5.015164 7.688172 5.274578 5.642083 4.739872 6.329018 7.053183 3.454858 6.199255 5.095977 7.450019 3.916106 2.179124 7.769578 5.539331 6.926210 3.438535 1.096520 2.180030 9.980262 3.702612 7.519717 5.875507 4.749488 5.476218 5.217620 6.623592 7.299667 7.148347 7.782976 7.535566 4.138389 8.350569 5.014095 2.504211 4.346857 0.000000 10.091388 5.870823 8.608507 6.191969 6.252197 5.472543 7.052069 7.747146 3.950924 7.046480 5.965268 8.336610 3.445356 3.445914 8.695841 6.441841 7.857490 2.183423 2.183409 1.096090 10.731483 4.438259 8.740770 6.035028 5.948035 5.948795 6.530208 6.943349 8.125895 8.163676 8.414477 8.010187 4.958446 9.220676 4.348791 4.349338 2.514910 2.515078 0.000000 2.056114 6.379685 3.870969 8.074896 9.364715 10.531872 6.846393 9.792441 10.627666 5.658674 6.133695 4.340243 11.114579 10.508612 3.343875 5.479083 4.094092 11.459347 10.874330 11.345835 1.101200 7.770959 4.872449 9.424635 10.609249 11.470072 8.137206 7.158224 6.717131 9.983542 9.134562 10.783884 7.221522 4.299921 11.403771 10.324271 11.992423 10.988702 11.800432 0.000000 2.136049 4.913584 2.244997 7.681245 9.051709 10.037552 6.627637 9.745940 9.894460 5.216415 5.268138 4.160914 10.347400 9.599761 2.818802 4.291622 2.907567 10.505175 9.770815 10.226808 1.102077 6.351345 3.284758 9.099859 10.121021 11.043382 7.735719 6.959100 6.782373 9.953119 9.256357 10.754131 6.312135 4.571572 10.771166 9.452237 11.037648 9.772607 10.564492 1.815915 0.000000 2.132043 5.414723 3.322840 7.267204 8.489111 9.654818 6.005468 9.090617 9.601667 4.805629 5.154467 3.690505 9.902760 9.563262 2.760238 4.535872 3.339374 10.149267 9.820862 10.111535 1.107542 6.701721 4.684075 8.374178 9.894945 10.568367 7.524659 6.101215 6.092148 9.453719 8.469837 10.018999 6.182443 3.871494 10.154940 9.552384 10.577120 10.018671 10.514567 1.807287 1.806193 0.000000 6.938256 2.049793 4.653345 6.107599 7.119651 7.044362 6.323733 8.566414 5.959716 5.348781 3.938101 6.096226 6.188264 5.048277 5.730791 3.329641 4.446208 5.597947 4.302372 4.628477 7.306117 1.100359 4.507765 7.135373 7.196240 8.019801 6.189297 6.567202 7.311631 8.815284 8.849532 9.326717 3.664189 7.185608 7.094333 5.240561 6.163299 3.902757 4.515531 8.368917 6.812198 7.318979 0.000000 6.480908 2.137538 4.793088 4.522074 5.549692 5.418871 4.974010 6.955187 4.483250 4.204523 2.845969 5.179550 5.017555 3.522738 5.155676 2.785418 4.126820 4.769111 3.155684 3.890492 7.196827 1.106593 4.707209 5.742429 5.462597 6.444293 4.487656 5.381456 5.942392 7.109894 7.316743 7.744659 2.331518 6.216243 5.953160 3.557941 5.577667 2.900517 4.195026 8.220621 6.907775 7.288373 1.807814 0.000000 6.420163 2.132597 4.734990 4.808760 5.710013 5.815130 4.946983 7.185154 4.770847 4.177587 2.841787 5.123928 4.827693 4.224503 5.089204 2.757109 4.078236 4.375658 3.700398 3.786393 6.894439 1.106485 5.089143 5.554166 6.181159 6.747717 5.140021 4.994422 6.008828 7.599007 7.414897 7.888138 2.381774 6.156358 5.601950 4.648981 4.899416 3.790261 3.934488 7.981498 6.654598 6.718550 1.807066 1.802318 0.000000 4.475732 3.822351 2.063685 8.136480 9.580142 10.106806 7.613635 10.553782 9.653679 6.100139 5.450938 5.630967 10.231104 8.908802 4.329924 4.096667 3.333243 10.119770 8.779412 9.412977 4.289801 5.139815 1.101394 9.794796 10.010065 11.202867 7.958452 8.147102 8.054515 10.597387 10.394175 11.586433 6.212045 6.444222 10.946684 8.639866 10.760242 8.417416 9.553840 4.962638 3.309969 4.911214 5.163988 5.627715 5.895710 0.000000 3.790790 3.554056 2.135206 6.909859 8.381157 8.901105 6.481321 9.232601 8.637394 5.047179 4.554910 4.608352 9.409929 7.904370 3.504413 3.438664 2.721839 9.505032 8.015468 8.843565 4.209724 4.838390 1.107031 8.756400 8.674988 10.002040 6.574662 7.198949 6.818536 9.148270 9.101885 10.300535 5.341894 5.384340 10.120327 7.476368 10.274646 7.697804 9.165807 4.859184 3.559981 4.988102 5.141620 5.001476 5.660713 1.809273 0.000000 4.747986 2.301875 2.131397 6.845635 8.245150 8.594876 6.575260 9.345273 8.031440 5.139903 4.203068 5.079895 8.631945 7.195415 4.065322 2.894844 2.770057 8.480070 7.010542 7.695655 4.983841 3.476447 1.103304 8.489015 8.492100 9.692979 6.651774 7.135295 7.180174 9.387074 9.338122 10.341515 4.765524 6.059428 9.421885 6.941931 9.172552 6.613929 7.848998 5.856871 4.232448 5.453861 3.529987 3.864299 4.363193 1.809459 1.814468 0.000000 C19H25NO3 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 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:8,21,22,23,20,18,19,13,14,6,12,11,7,5,9,10,15,16,17,4,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:48OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s6;s7;s10;s10;s9;s9;s1s12;s2s11;s3s15s16;s13;s14;s18s19;s1;s2;s3;s5;s6;s6;s4;s7;s7;s8;s8;s8;s11;s12;s13;s14;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3870101 0.1378167 0.1081215 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= 17766 NPrTT= 89811 LenC2= 15139 LenP2D= 46401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.47D-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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1017.69192833328 -1017.80083822015 -0.108909886879 -1018.00350810415 -0.202669883995 -1018.02375099211 -0.020242887958 -1018.04385926926 -0.020108277154 -1018.04540169497 -0.001542425713 -1018.04546010872 -0.000058413744 -1018.04547372049 -0.000013611766 -1018.04571804448 -0.000244323990 -1018.04571801735 0.000000027124 -1018.04571861271 -0.000000595357 -1018.04571876839 -0.000000155684 -1018.04571878919 -0.000000020793 -1018.04571879014 -0.000000000953 -1018.04571879024 -0.000000000102 -1018.04571879028 -0.000000000040 -1018.04571879 16 1.012902616105e+03 -6.174287248866e+03 2.242650171824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945411. 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.61D+02 8.50D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.47D+02 2.16D+00. 144 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 5.07D-01 5.24D-02. 144 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.83D-04 8.98D-04. 80 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.57D-08 1.33D-05. 6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.56D-12 6.94D-08. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 7.53D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 665 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.791 5.425 257.527 13.822 2.158 159.855 391.345 15.704 478.974 39.547 5.099 303.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5347.900S Tue Nov 7 20:11:11 2017 -18.78624 -18.76881 -18.76659 -13.97712 -9.95521 -9.94975 -9.94564 -9.94219 -9.93312 -9.92754 -9.92313 -9.92136 -9.91350 -9.90642 -9.90600 -9.90524 -9.90328 -9.90304 -9.90288 -9.90101 -9.88618 -9.88589 -9.88557 -0.96428 -0.94615 -0.92953 -0.82540 -0.77561 -0.76319 -0.71533 -0.68616 -0.67473 -0.67250 -0.66419 -0.63532 -0.62403 -0.61408 -0.60435 -0.58012 -0.54677 -0.53686 -0.52740 -0.52037 -0.51196 -0.46623 -0.46016 -0.45042 -0.43997 -0.42919 -0.42444 -0.41296 -0.40716 -0.40349 -0.39660 -0.39264 -0.38737 -0.38290 -0.37889 -0.37702 -0.37300 -0.37173 -0.36891 -0.35799 -0.35521 -0.34113 -0.33771 -0.33098 -0.32286 -0.32161 -0.31883 -0.30610 -0.29915 -0.29272 -0.29026 -0.28980 -0.28625 -0.26923 -0.25609 -0.22850 -0.22452 -0.21946 -0.21593 -0.18031 -0.17671 -0.16491 -0.03813 -0.03504 -0.02196 -0.01411 0.03113 0.06057 0.06883 0.07363 0.07825 0.08990 0.09328 0.09679 0.09879 0.11140 0.11527 0.11765 0.12273 0.12990 0.13216 0.13562 0.13980 0.14206 0.15004 0.15358 0.16039 0.16490 0.16511 0.16771 0.17150 0.17591 0.17708 0.17876 0.18274 0.18575 0.19187 0.19329 0.19758 0.19981 0.20549 0.21176 0.22156 0.22439 0.22517 0.23069 0.23569 0.24341 0.25180 0.25960 0.26223 0.26733 0.26818 0.27570 0.28191 0.28559 0.29030 0.29497 0.29933 0.30439 0.30738 0.31424 0.32109 0.32308 0.32496 0.33403 0.33911 0.34240 0.34960 0.35515 0.35879 0.36521 0.37104 0.37650 0.38330 0.38979 0.39394 0.39519 0.40422 0.40833 0.41455 0.42059 0.42419 0.43079 0.43805 0.43893 0.44405 0.45306 0.45813 0.47090 0.47746 0.48008 0.48295 0.48991 0.49892 0.50432 0.50794 0.52719 0.56305 0.57247 0.58255 0.59196 0.59820 0.61557 0.61845 0.62893 0.63540 0.64027 0.64736 0.67018 0.68732 0.71228 0.72741 0.73992 0.75534 0.76954 0.77710 0.79093 0.80576 0.81732 0.82977 0.84579 0.85267 0.87580 0.88442 0.89665 0.89980 0.91098 0.91896 0.92617 0.93224 0.93755 0.94122 0.95726 0.98333 0.99899 1.00607 1.02478 1.02804 1.04461 1.05191 1.06263 1.07295 1.07619 1.07702 1.08427 1.09119 1.10415 1.11075 1.12798 1.13237 1.13703 1.15338 1.15993 1.17047 1.17967 1.18761 1.19752 1.19962 1.20722 1.23296 1.24722 1.25698 1.28410 1.32648 1.36036 1.39997 1.41040 1.45212 1.49592 1.56241 1.74091 1.76013 1.82072 22.30830 22.33173 22.51401 22.52515 22.53382 22.54120 22.55668 22.56492 22.57017 22.60148 22.63934 22.64360 22.66422 22.67881 22.68490 22.69708 22.73457 22.77926 22.81826 31.52936 41.55555 41.57062 41.58631 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 45 46 47 48 O O O 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 H H H H H -0.297309 -0.285731 -0.301150 -0.323422 -0.035388 -0.621980 -0.508782 -0.709473 0.576320 0.530922 -0.536059 -0.645978 -0.407955 -0.438492 0.257248 0.288852 0.032833 -0.231437 -0.232236 -0.256479 -0.517751 -0.531857 -0.520175 0.215629 0.204377 0.205000 0.243916 0.218191 0.204702 0.206943 0.230830 0.213184 0.299190 0.258527 0.227403 0.228103 0.223181 0.221923 0.228365 0.222026 0.261991 0.210880 0.234137 0.227470 0.233937 0.223668 0.215215 0.256692 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 O O O N C C C C C C C C C C C C C C C C C C C -0.297309 -0.285731 -0.301150 -0.079506 0.180241 -0.212603 -0.085888 -0.058517 0.576320 0.530922 -0.236869 -0.387451 -0.180552 -0.210388 0.257248 0.288852 0.032833 -0.008256 -0.010313 -0.028114 0.177146 0.163687 0.175400 0.00000 9.75521608e-01 -1.24301986e-01 -2.00995662e-01 2.54790785e+02 5.42477475e+00 2.57526817e+02 1.38220612e+01 2.15764024e+00 1.59855316e+02 -0.0008 -0.0006 -0.0002 2.0874 5.3391 7.2634 11.9635 21.1714 35.9873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7779 21.0359 35.9096 45.4453 46.1133 61.3729 68.2346 84.3377 88.8765 106.7928 128.5780 129.0823 163.2311 177.0754 179.4184 191.2561 210.1730 219.9304 229.9254 234.4408 264.8728 273.5417 299.0010 314.3144 321.3745 342.2580 387.2257 405.4471 411.0979 435.3651 450.6319 479.8732 510.3695 515.5857 572.3122 585.3025 596.7051 606.7433 617.6728 640.5592 652.5473 704.0964 729.6935 751.6845 762.8803 807.6379 852.0016 853.3607 861.3034 867.3876 886.8121 887.9779 916.9686 929.4732 930.0719 950.2562 974.4867 978.9747 989.5723 992.4596 1010.6728 1026.1615 1052.1290 1058.2965 1066.6881 1101.6764 1104.9097 1108.3911 1111.4378 1113.2393 1126.5607 1152.8766 1155.7724 1159.0300 1159.6250 1170.0043 1178.5893 1186.9531 1189.2720 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