Gaussian 09 GINC-KIMIK2065 CBGUSER 000218371 EM64L-G09RevD.01 29-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 374.2450999999997 0 1 AuxInfo=1/0/N:15,14,23,21,22,26,27,16,17,24,25,10,13,19,20,11,29,18,28,12,9,8,7,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:48O1O1O1O1NNNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;s5;s7s10;s1s6s11;s6;s5;s10;s13;s13;s2s7;s18;s8s19;s16;s17;s21s22;s19;s20;s24;s25s26;s3s8;s4s9s28;s14;s14;s14;s15;s15;s15;s7;s16;s17;s21;s22;s23;s24;s25;s26;s27;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13019.inp" -scrdir="/scratch/" chk=000218371.chk nprocshared=4 mem=3GB #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 000218371 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 16 14 14 14 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 12 18 28 29 6 10 14 12 13 11 18 36 20 28 46 29 47 48 11 15 12 16 17 30 31 32 33 34 35 21 37 22 38 19 20 24 25 23 39 23 40 41 26 42 27 43 27 44 45 29 1.2169 1.2121 1.2062 1.212 1.4399 1.4429 1.4888 1.4443 1.4454 1.4157 1.4223 1.0216 1.4281 1.411 1.0381 1.3884 1.0128 1.0146 1.3752 1.4722 1.4805 1.4072 1.4039 1.1061 1.1033 1.1037 1.1039 1.1012 1.1064 1.3955 1.091 1.3972 1.0892 1.4904 1.416 1.4043 1.4108 1.3995 1.0904 1.3982 1.0902 1.0888 1.3918 1.0925 1.391 1.0971 1.4022 1.0877 1.0918 1.5575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 5 5 12 11 11 18 20 20 28 29 29 47 5 5 11 7 7 10 1 1 6 6 6 16 5 5 5 30 30 31 10 10 10 33 33 34 13 13 21 13 13 22 2 2 7 18 18 20 8 8 19 16 16 23 17 17 23 21 21 22 19 19 26 20 20 27 24 24 27 25 25 26 3 3 8 4 4 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 14 14 12 13 13 18 36 36 28 46 46 47 48 48 11 15 15 10 12 12 6 11 11 16 17 17 30 31 32 31 32 32 33 34 35 34 35 35 21 37 37 22 38 38 7 19 19 20 24 24 19 25 25 23 39 39 23 40 40 22 41 41 26 42 42 27 43 43 27 44 44 26 45 45 8 29 29 9 28 28 105.8653 113.1741 117.2343 108.9785 118.6541 123.5394 118.709 115.4854 120.6435 125.6204 117.4298 116.9164 120.8904 117.3309 113.5498 109.4927 121.1699 129.1854 129.2297 121.6395 109.0783 124.0975 131.0889 104.7639 116.6632 122.2705 121.0618 109.9668 108.3776 113.7359 107.7551 107.5928 109.2528 111.5634 112.7692 110.9575 107.8453 106.1501 107.226 118.9628 120.2131 120.822 118.9544 120.8022 120.2343 120.9367 125.3577 113.6771 122.9049 117.3176 119.6778 119.5973 121.2349 119.1609 120.5005 119.5918 119.9076 120.5315 119.5354 119.9312 119.9823 119.9739 120.0428 120.747 119.0621 120.1901 120.1564 120.1529 119.6895 119.472 120.3697 120.1558 120.7773 119.4724 119.7498 124.9985 122.3668 112.5851 123.4583 120.708 115.6235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 10 10 14 14 6 6 14 14 6 6 6 10 10 10 5 5 13 13 5 5 12 12 18 18 36 36 11 11 36 36 28 28 46 46 20 20 46 46 47 47 48 48 5 5 15 15 5 5 5 11 11 11 7 7 10 10 6 6 17 17 6 6 16 16 13 13 37 37 13 13 38 38 2 2 7 7 18 18 24 24 18 18 20 20 8 8 19 19 16 16 39 39 17 17 40 40 19 19 42 42 20 20 43 43 24 24 44 44 3 3 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 6 6 6 6 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 18 18 18 18 20 20 20 20 28 28 28 28 29 29 29 29 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 12 13 12 13 11 15 11 15 30 31 32 30 31 32 1 11 1 11 16 17 16 17 10 12 10 12 2 19 2 19 19 25 19 25 3 29 3 29 4 28 4 28 7 12 7 12 33 34 35 33 34 35 1 6 1 6 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 20 24 20 24 8 25 8 25 26 42 26 42 27 43 27 43 22 41 22 41 21 41 21 41 27 44 27 44 26 45 26 45 25 45 25 45 4 9 4 9 -13.515 -162.1356 -143.2447 68.1347 12.9275 -171.1627 140.2567 -43.8335 -53.3471 -170.9013 67.3869 -177.0417 65.404 -56.3078 -173.2208 9.0931 -26.4647 155.8491 -159.3058 19.9286 56.9048 -123.8608 103.9807 -73.0849 -101.2178 81.7165 -28.0018 153.8367 178.5309 0.3694 -179.3563 1.6068 -1.5314 179.4317 8.6734 -168.8061 -169.1615 13.359 -158.5186 26.7276 -12.0806 173.1656 175.2084 -7.4348 -0.2756 177.0812 77.3694 -44.1797 -164.49 -107.6071 130.8438 10.5334 -0.8856 176.5721 -178.4808 -1.0231 178.6326 -1.8887 -0.6117 178.8671 -178.2729 2.8237 0.9284 -177.9751 -0.129 179.9844 -179.6045 0.5089 -0.5095 179.9996 178.4003 -1.0905 114.0575 -62.294 -67.8761 115.7724 4.1487 -176.7944 -179.5825 -0.5255 177.5659 -2.1187 1.0914 -178.5932 178.8622 -1.5299 -0.1788 179.4291 0.5396 -179.8268 -179.5742 0.0594 -0.2147 -179.8481 179.2742 -0.3592 -0.936 179.6351 178.745 -0.6839 0.3371 -179.8944 -179.2727 0.4958 0.2177 -179.5501 179.6478 -0.12 -67.023 107.8868 110.5325 -74.5577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 288 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= 22578 NPrTT= 117069 LenC2= 18605 LenP2D= 56754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.94D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00082 0.00359 0.00379 0.00497 0.00843 0.00988 0.01125 0.01240 0.01433 0.01501 0.01553 0.01639 0.01663 0.01707 0.01825 0.01898 0.02013 0.02039 0.02061 0.02078 0.02084 0.02095 0.02104 0.02112 0.02118 0.02119 0.02125 0.02127 0.02136 0.02162 0.02233 0.02528 0.02637 0.02706 0.03474 0.03535 0.04392 0.04765 0.05601 0.07135 0.07161 0.07505 0.07652 0.13945 0.14367 0.14880 0.15310 0.15806 0.15812 0.15962 0.15980 0.15993 0.15996 0.16000 0.16001 0.16006 0.16011 0.16023 0.16058 0.16125 0.16136 0.16186 0.18183 0.19467 0.20794 0.21592 0.21922 0.22001 0.22243 0.22534 0.22876 0.23484 0.24013 0.24202 0.24382 0.24516 0.25013 0.25047 0.25194 0.25528 0.26033 0.26499 0.27444 0.28608 0.29149 0.30247 0.32763 0.32933 0.33113 0.33221 0.33273 0.33308 0.33331 0.33420 0.33588 0.34163 0.34533 0.34611 0.34702 0.34773 0.34799 0.34920 0.34949 0.35062 0.35179 0.35781 0.37346 0.38107 0.38690 0.39517 0.40947 0.41040 0.41362 0.41881 0.41935 0.42770 0.42970 0.44040 0.44399 0.44770 0.45065 0.45171 0.45197 0.45452 0.45869 0.45926 0.46083 0.46705 0.47447 0.49875 0.50477 0.53267 0.78053 0.91139 0.98542 1.00244 3.31136 RFO step: Lambda=-8.33986446D-09. 1 2 3 0.00087867 0.00000124 0.00000000 0.00000118 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 D106 D107 D108 D109 D110 D111 D112 2.41688 2.39814 2.37678 2.38937 2.70099 2.66417 2.79971 2.68034 2.70573 2.66455 2.64444 1.93945 2.71486 2.65891 1.93801 2.60025 1.96014 1.93196 2.63091 2.83303 2.75321 2.67614 2.67972 2.07894 2.07940 2.09188 2.08853 2.08751 2.07684 2.66588 2.06453 2.66670 2.06971 2.85127 2.70398 2.68125 2.68253 2.67287 2.06948 2.67251 2.06991 2.06924 2.65931 2.06859 2.66197 2.06168 2.67331 2.06850 2.06980 2.93136 1.87703 2.04105 2.12420 1.90717 2.11798 2.20987 2.20237 2.01654 2.05409 2.20781 2.03934 2.01964 2.20167 2.02760 2.04064 1.89526 2.09994 2.28788 2.29484 2.07972 1.90669 2.19003 2.25430 1.83741 2.07303 2.10618 2.10370 1.91935 1.88716 1.94562 1.89623 1.90655 1.90822 1.95102 1.93766 1.91427 1.90325 1.85208 1.90315 2.08301 2.08808 2.11199 2.08508 2.09122 2.10635 2.13284 2.13926 2.00844 2.18627 2.01799 2.07881 2.09668 2.09949 2.08474 2.10469 2.08331 2.09516 2.10153 2.08507 2.09641 2.08807 2.09794 2.09715 2.11499 2.05377 2.11438 2.09822 2.08266 2.10229 2.08075 2.09869 2.10371 2.10615 2.07878 2.09802 2.17250 2.12557 1.98238 2.16852 2.08241 2.03198 -0.04814 -2.88168 -2.51211 0.93754 0.03603 -3.11891 2.46086 -0.69408 -0.97523 -3.04314 1.14204 2.94548 0.87757 -1.22043 -3.04786 0.04037 -0.23474 2.85348 -2.64443 0.52242 0.86177 -2.25456 0.78615 -2.43016 -2.51278 0.55410 -0.12765 3.09015 -3.10889 0.10891 2.80686 -0.40755 -0.53760 2.53118 -0.20747 2.85557 3.13500 -0.08514 -2.98459 0.18269 -0.02372 -3.13963 3.06138 -0.01112 -0.06493 -3.13743 1.47569 -0.65381 -2.75822 -1.68268 2.47100 0.36659 -0.01496 -3.10050 3.06737 -0.01817 -3.11863 0.00726 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0.00343 0.00311 0.00327 0.00342 0.00310 0.00326 -0.00017 -0.00016 -0.00005 -0.00003 -0.00004 -0.00005 0.00005 0.00005 0.00006 0.00000 -0.00003 -0.00009 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00004 -0.00047 -0.00049 -0.00047 -0.00049 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00003 0.00002 -0.00004 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 -0.00007 2.41686 2.39814 2.37680 2.38938 2.70098 2.66412 2.79975 2.68041 2.70571 2.66453 2.64447 1.93944 2.71485 2.65888 1.93801 2.60025 1.96013 1.93196 2.63091 2.83302 2.75318 2.67614 2.67972 2.07894 2.07940 2.09188 2.08849 2.08748 2.07692 2.66588 2.06453 2.66670 2.06972 2.85126 2.70399 2.68124 2.68254 2.67287 2.06948 2.67251 2.06991 2.06924 2.65931 2.06859 2.66198 2.06168 2.67330 2.06850 2.06980 2.93135 1.87702 2.04101 2.12430 1.90719 2.11799 2.20988 2.20232 2.01666 2.05406 2.20787 2.03935 2.01961 2.20173 2.02757 2.04058 1.89527 2.10021 2.28761 2.29461 2.07992 1.90673 2.19002 2.25436 1.83736 2.07303 2.10618 2.10370 1.91931 1.88720 1.94560 1.89623 1.90656 1.90821 1.95095 1.93781 1.91417 1.90345 1.85203 1.90300 2.08301 2.08808 2.11199 2.08508 2.09122 2.10635 2.13287 2.13933 2.00835 2.18618 2.01805 2.07884 2.09663 2.09956 2.08472 2.10469 2.08331 2.09515 2.10153 2.08507 2.09641 2.08807 2.09794 2.09715 2.11497 2.05379 2.11437 2.09820 2.08266 2.10230 2.08075 2.09869 2.10371 2.10617 2.07877 2.09801 2.17251 2.12553 1.98241 2.16848 2.08242 2.03200 -0.04801 -2.88165 -2.51208 0.93746 0.03587 -3.11908 2.46074 -0.69421 -0.97523 -3.04315 1.14202 2.94542 0.87750 -1.22052 -3.04791 0.04030 -0.23468 2.85353 -2.64437 0.52239 0.86170 -2.25472 0.78629 -2.42984 -2.51229 0.55477 -0.12739 3.09041 -3.10900 0.10881 2.80692 -0.40747 -0.53725 2.53154 -0.20723 2.85587 3.13495 -0.08514 -2.98450 0.18280 -0.02375 -3.13963 3.06166 -0.01100 -0.06464 -3.13730 1.47912 -0.65071 -2.75496 -1.67926 2.47409 0.36984 -0.01513 -3.10066 3.06732 -0.01820 -3.11867 0.00722 -0.00221 3.12368 3.13627 0.02939 0.02028 -3.08659 -0.01622 3.13312 3.14130 0.00745 -0.02015 3.14125 3.08642 -0.03537 2.54287 -0.61549 -0.67525 2.44958 -0.16775 3.04602 2.99115 -0.07827 -3.06211 0.06912 0.06381 -3.08815 -3.03236 0.10254 0.03693 -3.11136 0.01637 -3.13308 -3.13302 0.00071 0.00203 -3.13171 3.12368 -0.01006 -0.00677 3.12659 -3.13764 -0.00427 0.02079 3.13921 -3.11403 0.00438 -0.03614 3.12888 3.11371 -0.00446 0.84152 -2.32445 -2.22395 0.89327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.008375 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.123547e-08 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 R50 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 12 18 28 29 6 10 14 12 13 11 18 36 20 28 46 29 47 48 11 15 12 16 17 30 31 32 33 34 35 21 37 22 38 19 20 24 25 23 39 23 40 41 26 42 27 43 27 44 45 29 1.279 1.269 1.2577 1.2644 1.4293 1.4098 1.4815 1.4184 1.4318 1.41 1.3994 1.0263 1.4366 1.407 1.0255 1.376 1.0373 1.0223 1.3922 1.4992 1.4569 1.4162 1.418 1.1001 1.1004 1.107 1.1052 1.1047 1.099 1.4107 1.0925 1.4112 1.0952 1.5088 1.4309 1.4189 1.4195 1.4144 1.0951 1.4142 1.0953 1.095 1.4072 1.0946 1.4087 1.091 1.4147 1.0946 1.0953 1.5512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 10 5 5 12 11 11 18 20 20 28 29 29 47 5 5 11 7 7 10 1 1 6 6 6 16 5 5 5 30 30 31 10 10 10 33 33 34 13 13 21 13 13 22 2 2 7 18 18 20 8 8 19 16 16 23 17 17 23 21 21 22 19 19 26 20 20 27 24 24 27 25 25 26 3 3 8 4 4 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 14 14 12 13 13 18 36 36 28 46 46 47 48 48 11 15 15 10 12 12 6 11 11 16 17 17 30 31 32 31 32 32 33 34 35 34 35 35 21 37 37 22 38 38 7 19 19 20 24 24 19 25 25 23 39 39 23 40 40 22 41 41 26 42 42 27 43 43 27 44 44 26 45 45 8 29 29 9 28 28 107.5458 116.9436 121.7079 109.273 121.3515 126.6162 126.1863 115.5393 117.6908 126.4984 116.8457 115.7168 126.1462 116.1728 116.9199 108.5906 120.318 131.0859 131.4849 119.1591 109.2453 125.4796 129.1618 105.2759 118.776 120.675 120.533 109.9705 108.126 111.4755 108.6459 109.2374 109.333 111.7852 111.0199 109.6798 109.048 106.1161 109.0427 119.3474 119.6383 121.0081 119.4665 119.8179 120.6852 122.2026 122.5708 115.0752 125.2641 115.6222 119.1069 120.1312 120.292 119.4466 120.59 119.3649 120.0436 120.4087 119.466 120.1155 119.6376 120.2032 120.1576 121.1802 117.6722 121.1449 120.219 119.3278 120.4521 119.2185 120.2462 120.5336 120.6736 119.1053 120.2078 124.475 121.7861 113.5818 124.2472 119.3131 116.4237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 14 14 6 6 14 14 6 6 6 10 10 10 5 5 13 13 5 5 12 12 18 18 36 36 11 11 36 36 28 28 46 46 20 20 46 46 47 47 48 48 5 5 15 15 5 5 5 11 11 11 7 7 10 10 6 6 17 17 6 6 16 16 13 13 37 37 13 13 38 38 2 2 7 7 18 18 24 24 18 18 20 20 8 8 19 19 16 16 39 39 17 17 40 40 19 19 42 42 20 20 43 43 24 24 44 44 3 3 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 6 6 6 6 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 18 18 18 18 20 20 20 20 28 28 28 28 29 29 29 29 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 12 13 12 13 11 15 11 15 30 31 32 30 31 32 1 11 1 11 16 17 16 17 10 12 10 12 2 19 2 19 19 25 19 25 3 29 3 29 4 28 4 28 7 12 7 12 33 34 35 33 34 35 1 6 1 6 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 20 24 20 24 8 25 8 25 26 42 26 42 27 43 27 43 22 41 22 41 21 41 21 41 27 44 27 44 26 45 26 45 25 45 25 45 4 9 4 -2.7585 -165.1082 -143.9335 53.7168 2.0642 -178.7004 140.9967 -39.768 -55.8767 -174.3594 65.4341 168.7638 50.2812 -69.9254 -174.6292 2.3128 -13.4495 163.4925 -151.5147 29.9325 49.376 -129.1768 45.043 -139.2378 -143.9717 31.7475 -7.3138 177.0524 -178.1263 6.2399 160.8211 -23.3507 -30.8023 145.0258 -11.8871 163.6123 179.6222 -4.8783 -171.0043 10.4675 -1.3592 -179.8873 175.404 -0.6371 -3.7203 -179.7613 84.5511 -37.4608 -158.0346 -96.4105 141.5777 21.0039 -0.8573 -177.6455 175.7472 -1.041 -178.6844 0.4162 -0.1295 178.9711 179.6915 1.6841 1.1642 -176.8432 -0.9277 179.5151 179.9843 0.4272 -1.1537 179.9813 176.8361 -2.0289 145.7225 -35.2372 -38.6616 140.3787 -9.6107 174.526 171.3797 -4.4837 -175.4477 3.9587 3.6554 -176.9381 -173.7409 5.8775 2.1157 -178.2659 0.9394 -179.5136 -179.5065 0.0406 0.1135 -179.4338 178.9711 -0.5762 -0.3874 179.1412 -179.7732 -0.2447 1.1912 179.8635 -178.4228 0.2495 -2.0707 179.2716 178.4021 -0.2556 48.2153 -133.1801 -127.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2450999999997 AuxInfo=1/0/N:15,14,23,21,22,26,27,16,17,24,25,10,13,19,20,11,29,18,28,12,9,8,7,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:48O1O1O1O1NNNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;s5;s7s10;s1s6s11;s6;s5;s10;s13;s13;s2s7;s18;s8s19;s16;s17;s21s22;s19;s20;s24;s25s26;s3s8;s4s9s28;s14;s14;s14;s15;s15;s15;s7;s16;s17;s21;s22;s23;s24;s25;s26;s27;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783206 0.000000 4.802694 5.997330 0.000000 3.838771 6.682949 3.042890 0.000000 3.511059 4.555486 8.034558 6.764340 0.000000 2.353221 4.395606 7.110579 5.779373 1.439889 0.000000 3.036710 2.294431 5.409012 5.351959 3.687763 3.671343 0.000000 3.032445 3.802159 2.323382 3.335371 5.935571 5.167939 3.135061 0.000000 2.720770 5.762718 3.353882 2.291748 6.126839 4.856024 5.138770 3.112037 0.000000 3.516466 3.546102 7.495509 6.648576 1.442935 2.300286 2.521526 5.261559 6.186624 0.000000 2.457853 2.787669 6.127412 5.485411 2.301654 2.316899 1.415717 3.887139 5.022632 1.375224 0.000000 1.216899 3.460600 5.757372 4.749262 2.347791 1.444349 2.528888 3.737407 3.916222 2.326854 1.480536 0.000000 2.974854 5.728154 7.624268 5.857915 2.481625 1.445406 4.976088 5.975075 4.874960 3.643420 3.676194 2.546028 0.000000 4.694891 5.278210 9.342271 8.140620 1.488813 2.444805 4.897818 7.215785 7.285072 2.502967 3.569991 3.600255 3.095372 0.000000 4.931085 4.065044 8.536812 7.868474 2.539335 3.702053 3.201037 6.268318 7.566372 1.472159 2.572322 3.772160 4.973476 3.043620 0.000000 3.020714 6.064493 7.355521 5.689806 3.716031 2.427914 5.630171 5.970474 4.285122 4.725496 4.484021 3.105217 1.407172 4.204456 6.122025 0.000000 4.184637 6.886333 8.656547 6.553926 2.917406 2.495415 5.878699 7.073045 5.910300 4.236215 4.548897 3.661832 1.403925 3.319567 5.361791 2.447401 0.000000 3.467276 1.212055 5.179280 5.836625 4.606670 4.424037 1.422278 2.932390 5.282718 3.485102 2.441636 3.240195 5.734816 5.609076 4.060358 6.142274 6.822612 0.000000 4.269329 2.404407 4.344919 5.666506 5.972801 5.685738 2.438601 2.458058 5.389456 4.848409 3.707013 4.357734 6.895308 7.061273 5.355823 7.179576 7.987719 1.490422 0.000000 4.120181 3.480829 2.944133 4.613109 6.531295 5.993338 3.155468 1.428138 4.506860 5.590893 4.287151 4.563005 7.002541 7.744518 6.324861 7.111634 8.105147 2.553276 1.415963 0.000000 4.254190 7.446843 8.193450 6.260911 4.870271 3.711291 6.964898 7.077569 4.922630 6.001353 5.821596 4.441975 2.414371 5.202758 7.361012 1.395456 2.807373 7.506408 8.484816 8.305776 0.000000 5.140991 8.124886 9.372319 7.053361 4.298662 3.756230 7.168120 8.024410 6.378475 5.629362 5.873465 4.845853 2.412948 4.523371 6.749377 2.806487 1.397178 8.069413 9.175024 9.166161 2.422642 0.000000 5.174508 8.371979 9.167690 6.924329 5.107591 4.231293 7.642004 8.031524 5.951187 6.382590 6.413075 5.165314 2.787272 5.336617 7.633630 2.426547 2.427340 8.371015 9.399519 9.260227 1.399458 1.398218 0.000000 5.640885 3.071104 5.296475 6.929951 6.991696 6.878318 3.462599 3.740920 6.742218 5.738088 4.782562 5.626497 8.159854 7.971871 5.939237 8.495564 9.225758 2.472786 1.404350 2.438495 9.824562 10.459012 10.731958 0.000000 5.427206 4.692482 2.809581 5.164477 7.924748 7.385511 4.466243 2.473735 5.320316 6.951439 5.666283 5.948083 8.348259 9.148341 7.596005 8.393355 9.434849 3.827230 2.437610 1.410770 9.529115 10.453114 10.500677 2.798753 0.000000 6.642715 4.391710 5.221637 7.297548 8.291988 8.104592 4.675828 4.245214 7.301381 7.055092 6.035405 6.783837 9.324034 9.325786 7.263421 9.579344 10.395584 3.766763 2.430575 2.817262 10.863188 11.585504 11.802120 1.391763 2.428385 0.000000 6.543218 5.050229 4.135039 6.515594 8.693923 8.316168 5.075727 3.741346 6.677807 7.574087 6.398550 6.910616 9.398125 9.843741 7.992564 9.524705 10.480449 4.287701 2.799708 2.428331 10.721233 11.574049 11.688376 2.413168 1.390996 1.402179 0.000000 3.613723 5.154941 1.206165 2.413001 6.843980 5.909673 4.420301 1.411020 2.494708 6.361892 5.002648 4.563560 6.439439 8.156141 7.467441 6.236997 7.477400 4.337169 3.788663 2.525437 7.139554 8.239308 8.093790 4.961787 2.982257 5.203721 4.372522 0.000000 3.129449 5.799785 2.427310 1.212014 6.407415 5.329228 4.810918 2.470762 1.388392 6.236173 4.984097 4.188946 5.540211 7.722737 7.499169 5.247107 6.460798 5.058956 4.900122 3.842122 5.962949 7.049145 6.832201 6.202367 4.500584 6.620938 5.882812 1.557460 0.000000 4.999844 6.139242 9.771780 8.330392 2.136546 2.666516 5.736540 7.767690 7.396046 3.431631 4.346879 4.044334 2.758120 1.106144 4.097789 3.792727 2.718263 6.461472 7.886085 8.444439 4.556941 3.717064 4.527106 8.882139 9.853426 10.214630 10.643111 8.572795 7.960753 0.000000 5.571637 5.824997 10.083422 8.863167 2.114161 3.370685 5.314422 7.910412 8.197899 2.803409 4.089256 4.409975 4.020636 1.103327 2.815025 5.224383 3.981347 6.111168 7.552829 8.334223 6.159662 5.157072 6.133594 8.349249 9.714819 9.711503 10.320507 8.905726 8.520372 1.784721 0.000000 4.832506 4.851453 9.404555 8.513958 2.181190 2.827205 4.968741 7.237570 7.430020 2.820365 3.750869 3.809263 3.606953 1.103707 3.284261 4.453608 4.116228 5.408071 6.892308 7.665569 5.519648 5.251647 5.860369 7.726797 9.061609 9.099341 9.688388 8.249762 7.950647 1.783181 1.799603 0.000000 5.468438 4.075434 9.165569 8.684564 2.985482 4.126269 3.829880 6.853307 8.154790 2.140198 3.224464 4.322230 5.397697 3.005179 1.103913 6.461562 5.851547 4.372889 5.732563 6.822998 7.707909 7.209417 8.034997 6.193063 8.092220 7.555545 8.400207 8.109510 8.205725 4.103889 2.720786 2.920317 0.000000 5.596308 5.150476 9.275302 8.327704 2.784631 4.126160 4.057327 7.069482 8.193051 2.152835 3.352703 4.412689 5.203777 3.146809 1.101194 6.483263 5.300764 5.065953 6.301129 7.198893 7.610130 6.643140 7.682736 6.884172 8.449502 8.167154 8.866265 8.190328 8.093965 4.082987 2.598354 3.650462 1.782218 0.000000 5.201211 3.857097 8.218403 7.812746 3.447717 4.428267 2.848427 5.977494 7.696243 2.134580 2.743758 4.159130 5.759492 4.121409 1.106369 6.846174 6.217917 3.666257 4.779540 5.826731 8.127103 7.612406 8.464575 5.194190 6.996596 6.465750 7.261010 7.232554 7.455193 5.172034 3.916907 4.293018 1.766951 1.777154 0.000000 3.347479 3.203932 5.045230 4.866581 4.224487 4.194248 1.021616 2.957360 5.092470 3.129426 2.071859 3.005242 5.365626 5.556462 3.734881 6.042391 6.148207 2.132549 2.587578 3.005587 7.302945 7.393502 7.903992 3.589358 4.184702 4.608666 4.845588 4.110961 4.508139 6.342317 5.910754 5.774053 4.528248 4.412121 3.256315 0.000000 2.564813 5.438023 6.714755 5.453057 4.023275 2.628312 5.307411 5.346971 3.722950 4.780629 4.320163 2.905381 2.171515 4.562935 6.203678 1.090988 3.433317 5.586723 6.554534 6.455337 2.167406 3.897406 3.419351 7.860559 7.708967 8.905780 8.829563 5.634506 4.801452 4.341986 5.637259 4.589479 6.476250 6.734723 6.832358 5.792291 0.000000 4.631763 6.969185 9.051486 6.954771 2.625784 2.748912 5.772435 7.353400 6.568728 3.898460 4.448043 3.893913 2.173389 3.026031 4.813677 3.436054 1.089247 6.851727 8.047738 8.276101 3.896358 2.161296 3.414112 9.210666 9.609799 10.407044 10.577966 7.863770 6.939082 2.563564 3.414335 4.012569 5.368882 4.562655 5.682885 5.991141 4.334724 0.000000 4.753374 7.930358 8.267696 6.478093 5.822904 4.580306 7.629801 7.374752 4.932006 6.879098 6.580261 5.144001 3.404319 6.131415 8.268023 2.153830 3.897734 8.028229 8.914600 8.634114 1.090378 3.410117 2.160805 10.259777 9.786738 11.232929 11.010095 7.301402 6.115203 5.499675 7.128453 6.326555 8.573190 8.589726 8.999145 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6.368695 4.040822 1.407033 2.489838 6.398979 5.019602 4.964778 7.198045 8.397967 7.347993 7.108234 8.352009 4.375682 3.795522 2.539361 8.200451 9.302967 9.240688 4.988868 3.028794 5.257363 4.434260 0.000000 3.919171 6.246591 2.458359 1.264400 7.209163 6.233752 4.718447 2.476352 1.375994 6.741282 5.369487 4.936935 6.854749 8.378353 7.878888 6.470555 8.105200 5.212162 4.946779 3.848612 7.450958 8.908179 8.623284 6.237234 4.466444 6.634274 5.866732 1.551208 0.000000 5.122262 6.305330 9.988540 9.992460 2.125698 2.736615 5.755193 8.254938 7.693232 3.419258 4.358381 4.079828 2.772777 1.100129 4.054561 3.856637 2.632088 6.563655 8.028468 8.732824 4.604596 3.636995 4.517300 8.918235 10.122703 10.278408 10.811383 9.014901 8.883957 0.000000 5.611849 5.282441 9.954348 10.300289 2.102418 3.387847 5.273954 8.033564 8.110357 2.740010 4.035144 4.373866 4.049376 1.100372 2.713289 5.243423 4.049589 5.787888 7.279399 8.225708 6.204902 5.233794 6.204782 7.939747 9.574756 9.326235 10.055459 9.010031 9.138238 1.787505 0.000000 4.883286 5.125498 9.428987 9.289346 2.149702 2.831378 5.063344 7.435244 7.111772 2.925206 3.798159 3.793894 3.468883 1.106976 3.467370 4.292800 3.974903 5.585789 7.077072 7.856865 5.340481 5.079876 5.677029 7.930837 9.264215 9.319777 9.908554 8.351683 8.224913 1.799495 1.800758 0.000000 5.547563 2.902283 8.664977 9.387814 3.027686 4.212479 3.838032 6.541971 7.530443 2.167681 3.220483 4.345462 5.473896 3.160882 1.105203 6.544721 5.939842 3.741995 5.152556 6.350412 7.808442 7.308746 8.145480 5.533911 7.595732 6.924213 7.834417 7.771714 8.232276 4.228993 2.727139 3.243269 0.000000 5.650549 4.078615 8.998961 10.000551 2.710910 4.055321 4.222678 7.155900 8.015192 2.157746 3.428995 4.411494 5.119344 3.028165 1.104665 6.416417 5.198638 4.535270 5.870598 6.983604 7.541665 6.542909 7.602775 6.264491 8.186048 7.582705 8.437823 8.242110 8.770239 3.846054 2.389909 3.678069 1.799624 0.000000 5.264359 2.542171 7.691388 8.926477 3.398418 4.408519 3.010077 5.793050 7.192917 2.136607 2.810069 4.177939 5.726465 4.139546 1.099018 6.855020 6.148917 2.966638 4.185331 5.399282 8.134200 7.554238 8.445649 4.475858 6.531754 5.794249 6.689458 6.988251 7.719367 5.104950 3.801360 4.507602 1.761716 1.794532 0.000000 2.718662 3.231928 3.977920 5.271445 4.279218 3.964472 1.026315 2.374349 3.719618 3.347622 2.071057 2.652961 5.122210 5.646315 4.217821 5.639430 6.068709 2.084797 2.559956 2.666859 6.925833 7.286151 7.664271 3.828180 3.936142 4.803674 4.830475 3.251078 4.032307 6.361694 6.070329 5.830590 4.830353 5.035272 3.874964 0.000000 2.631115 6.740620 7.401284 6.473945 4.010043 2.663257 5.247114 6.222215 4.248616 4.786617 4.298030 2.916286 2.174682 4.553013 6.237426 1.092500 3.446481 6.345509 7.376008 7.335220 2.184410 3.924214 3.448697 8.708022 8.631812 9.819169 9.774384 6.385412 5.620951 4.444147 5.632783 4.451511 6.548689 6.682983 6.870325 5.264953 0.000000 4.665418 7.047436 9.395565 9.714195 2.686491 2.707945 5.761092 8.130692 7.412936 3.889010 4.461430 3.892938 2.180590 2.999973 4.784738 3.449524 1.095244 6.907076 8.187219 8.676059 3.922336 2.183662 3.447183 9.157289 9.968400 10.389589 10.741228 8.629431 8.569755 2.426987 3.510893 3.922656 5.449243 4.446301 5.569030 6.036955 4.344688 0.000000 4.821947 9.192712 9.267597 8.129089 5.846780 4.617472 7.599103 8.476622 6.139304 6.902632 6.591800 5.180786 3.430744 6.114657 8.305916 2.169011 3.923081 8.783333 9.786538 9.656217 1.095124 3.438994 2.179655 11.126658 10.885130 12.202972 12.081196 8.393929 7.468008 5.572929 7.168211 6.146137 8.672693 8.527853 9.022727 7.516546 2.510627 5.017252 0.000000 6.190031 9.419346 10.957939 10.910919 5.023451 4.643269 7.975076 9.981949 8.657024 6.311082 6.706434 5.797100 3.434812 5.038452 7.271677 3.927110 2.170676 9.204870 10.424944 10.729269 3.439677 1.095349 2.180443 11.493777 11.995206 12.682570 12.896894 10.231427 9.903595 4.112513 5.627272 5.743405 7.861194 6.907591 8.075601 8.095986 5.019498 2.509143 4.347087 0.000000 6.252956 10.310529 10.902777 10.242342 6.231576 5.351272 8.716161 10.127608 8.144578 7.497576 7.539691 6.286439 3.919688 6.303047 8.722408 3.445024 3.443391 9.978651 11.097826 11.143466 2.181258 2.180599 1.094993 12.337404 12.389741 13.470363 13.479762 10.133808 9.447611 5.443333 7.166733 6.659506 9.205847 8.622456 9.516472 8.696709 4.354170 4.352277 2.513563 2.513940 0.000000 6.763261 2.565987 6.348912 8.028263 6.709823 7.183910 3.851500 4.633091 7.260205 5.307751 4.929421 6.253577 8.590889 7.598779 4.854701 9.337658 9.387883 2.610366 2.157316 3.435811 10.720920 10.768522 11.379381 1.094648 3.914893 2.184499 3.436881 5.925377 7.091278 8.629148 7.472469 7.605271 4.915166 5.703996 3.922520 4.295100 8.951325 9.039904 11.381366 11.458786 12.464746 0.000000 6.440795 5.826162 2.290375 4.519305 8.697075 8.301086 5.089116 2.696446 5.150951 7.641088 6.426449 6.898842 9.352263 9.967825 8.147152 9.506307 10.408994 4.774266 3.447914 2.173127 10.688541 11.503972 11.636752 3.911568 1.090995 3.442771 2.175400 2.711995 4.106301 10.751993 10.345026 9.946606 8.510361 9.057692 7.463332 4.482908 8.845486 10.472389 10.985541 12.359137 12.581315 5.005795 0.000000 8.426494 4.959839 6.325656 8.413573 9.007392 9.305945 5.731210 5.370017 8.296687 7.622685 7.022835 8.196222 10.656501 10.017492 7.285267 11.288272 11.487004 4.651622 3.452023 3.939438 12.639062 12.822321 13.358652 2.174929 3.445755 1.094602 2.184672 6.333348 7.716575 11.013901 9.937749 10.041419 7.429333 8.076672 6.295490 5.794101 10.822873 11.177538 13.216779 13.523786 14.418784 2.524790 4.348707 0.000000 8.269610 6.182026 4.703428 6.959914 9.798610 9.734370 6.171977 4.637525 7.439228 8.536647 7.581087 8.424677 10.944336 10.989442 8.615452 11.330444 11.888971 5.429616 3.927647 3.438297 12.595395 13.106200 13.437376 3.430162 2.164472 2.181762 1.095292 5.090542 6.517583 11.890977 11.135375 11.003194 8.897940 9.469566 7.718089 5.835149 10.753282 11.756581 13.018598 13.882001 14.436625 4.350678 2.494415 2.521847 0.000000 3.404889 3.754194 3.227805 3.559258 5.702180 5.147777 2.668536 1.025549 2.587718 4.888805 3.594891 3.797302 6.212266 6.828987 5.766547 6.272172 7.448330 2.786948 2.697714 2.108647 7.550980 8.553222 8.604145 4.057684 3.319649 4.796661 4.495469 2.069729 2.524093 7.571901 7.398496 6.640247 6.002141 6.764045 5.509743 2.360823 5.517931 7.669542 7.863282 9.511856 9.594602 4.759104 3.627287 5.868307 5.429694 0.000000 1.784664 5.367477 3.775042 3.287853 5.207081 4.123522 3.496873 2.870933 1.037263 4.966629 3.662866 2.898695 4.700991 6.380692 6.283050 4.412828 5.955598 4.432019 4.784296 4.199851 5.498831 6.800707 6.611336 6.200285 5.292390 6.984257 6.587682 2.741395 2.157085 6.800900 7.201305 6.318607 6.713992 7.072214 6.335215 2.951404 3.653698 6.437604 5.695195 7.800778 7.508290 6.816670 5.312971 8.067424 7.451760 2.470380 0.000000 3.211323 6.699646 4.388582 2.541803 6.540559 5.339857 5.115575 3.903217 1.022348 6.458606 5.232513 4.338632 5.651050 7.522672 7.794232 4.943031 6.962373 5.864296 6.096110 5.333907 5.788958 7.583419 7.078581 7.488374 6.246630 8.158377 7.608669 3.414260 2.044389 7.847746 8.441164 7.288600 8.092364 8.608087 7.921061 4.635028 3.990020 7.630666 5.651914 8.634793 7.838044 8.160616 6.054418 9.247081 8.373328 3.456942 1.755371 0.000000 0.2548660 0.0977536 0.0738872 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= 314 314 315 315 315 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 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= 22578 NPrTT= 117069 LenC2= 18153 LenP2D= 55120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.74D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1345.84771897478 -1344.98179317427 0.865925800518 -1346.06216775445 -1.080374580180 -1346.35143904408 -0.289271289638 -1346.43620781370 -0.084768769618 -1346.47458264317 -0.038374829472 -1346.48138754811 -0.006804904932 -1346.48214611680 -0.000758568690 -1346.48230201387 -0.000155897073 -1346.48233028778 -0.000028273911 -1346.48250813213 -0.000177844350 -1346.48251906191 -0.000010929776 -1346.48251381688 0.000005245024 -1346.48252118990 -0.000007373019 -1346.48252139470 -0.000000204795 -1346.48252140198 -0.000000007280 -1346.48252140236 -0.000000000389 -1346.48252140242 -0.000000000060 -1346.48252140248 -0.000000000055 -1346.48252140 19 1.341329667370e+03 -8.580057609636e+03 3.173274565928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 402653184 MDV= 402432403 LenX= 402432403 LenY= 402324378 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25172754e+00 -2.52878873e+00 -2.95004789e-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 8 7 7 7 7 7 6 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 -0.041144928 0.055664721 0.020377458 0.026569132 -0.028937380 0.059316313 -0.070773371 0.037146886 0.001841213 0.005292976 0.031748540 -0.068344781 -0.013537842 -0.017279030 0.012989823 -0.001816239 0.007420873 -0.015860388 0.005608283 0.007460261 0.000671464 -0.000175111 -0.002413753 0.001448975 -0.005274031 -0.000859162 0.000100082 0.014823393 0.021369014 -0.008438485 0.009313651 0.006902088 0.005632631 0.042120797 -0.067880632 -0.014978252 -0.013631906 -0.012457056 0.006651559 0.010297803 -0.001138253 -0.003395476 -0.003774457 -0.016919363 -0.004482469 -0.006020967 -0.001213980 0.004408186 -0.000538899 -0.007000010 -0.005109095 -0.018712305 0.024881150 -0.060249624 -0.001528631 -0.004475860 0.001489579 0.009300618 0.012196071 -0.002936735 -0.001878115 0.008211751 0.006833551 0.007831253 0.000913049 -0.006504719 0.007618802 0.008920137 0.000605017 0.005096465 -0.007830688 0.002787334 -0.006845963 0.016019614 -0.001810084 -0.010717885 -0.006205989 0.000077794 -0.009872766 -0.003330208 -0.000496806 0.073873072 -0.038136629 0.001736799 -0.002817687 -0.023945730 0.064674718 -0.003349420 -0.000403365 -0.002528075 -0.000705774 0.000626877 0.000445487 -0.004193587 0.000347242 0.001126419 0.001648842 -0.001464638 0.001310634 0.002601658 0.000791897 -0.000951365 0.001197470 0.003567028 0.002223874 -0.007862059 -0.000697524 0.000197137 0.000008009 -0.001740240 0.000947122 -0.001179535 -0.003249195 -0.002034599 -0.000300652 0.002257938 0.002558107 0.002483520 0.000178522 -0.002519896 0.002958683 0.003216901 0.000215413 0.001389415 -0.001570103 0.000529782 0.003424958 -0.004630011 0.001080463 -0.002951914 -0.003982986 0.000158368 -0.002277878 0.001052998 -0.000185057 -0.001718162 0.005467808 -0.002477337 -0.004466023 -0.004568942 0.005344722 0.004607307 0.005969362 -0.004476781 0.073873072 0.018625116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1346.51943013706 -1346.51945032760 -0.000020190539 -1346.51944965223 0.000000675370 -1346.51945047894 -0.000000826710 -1346.51945051320 -0.000000034260 -1346.51945052566 -0.000000012456 -1346.51945052654 -0.000000000883 -1346.51945052671 -0.000000000176 -1346.51945052677 -0.000000000052 -1346.51945053 9 1.340175834266e+03 -8.441424419787e+03 3.104354616046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 402653184 MDV= 402432403 LenX= 402432403 LenY= 402324378 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.061104 -0.051652 -0.038042 -0.015710 0.003954 0.023039 0.033082 0.048133 0.060264 0.064129 0.070263 0.073110 0.079805 0.087458 0.092466 0.094884 0.101030 0.107421 0.112723 0.118978 0.119927 0.126111 0.130039 0.130603 0.132413 0.138149 0.140944 0.148888 0.151660 0.159163 0.162074 0.169321 0.172363 0.180265 0.184427 0.188279 0.196738 0.199206 0.201690 0.209078 0.215996 0.219831 0.231463 0.232770 0.238575 0.244748 0.247551 0.251654 0.256361 0.260882 0.265889 0.267131 0.269489 0.273102 0.276471 0.277737 0.289416 0.295833 0.300842 0.312552 0.318651 0.320117 0.321873 0.324467 0.331196 0.332477 0.336572 0.340880 0.342302 0.351059 0.355221 0.355509 0.361581 0.364681 0.368348 0.370290 0.373058 0.375323 0.381509 0.386593 0.394472 0.395925 0.397664 0.403525 0.406840 0.414907 0.417326 0.421086 0.423377 0.428238 0.435841 0.438545 0.444519 0.456200 0.459689 0.465748 0.470224 0.472203 0.479266 0.485013 0.505419 0.509620 0.512365 0.521436 0.526983 0.533256 0.544692 0.551489 0.556832 0.568773 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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 O N N N N N C 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 -0.335650 -0.241679 -0.208089 -0.230040 -0.133051 -0.253620 -0.429150 -0.504237 -0.636443 0.355828 0.040531 0.122760 0.463130 -0.643634 -0.748566 -0.356935 -0.382169 0.060969 0.094057 0.331202 -0.209274 -0.206077 -0.243767 -0.347366 -0.326256 -0.247374 -0.227385 0.127617 0.086789 0.271637 0.251769 0.251194 0.265139 0.223314 0.276280 0.350894 0.268878 0.262922 0.234482 0.233777 0.236547 0.267941 0.294285 0.236030 0.236257 0.346051 0.394647 0.325837 0.00000 3.72294282e+00 -2.65698072e+00 -2.18446125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4628 -6.7534 -0.5552 11.6387 -145.9765 -179.1486 -172.5099 22.0966 3.6961 7.3962 19.9018 -13.2703 -6.6316 22.0966 3.6961 7.3962 141.4894 -90.0476 43.3077 159.2301 -116.6742 -40.1497 34.3596 1.1649 -9.0807 -0.0991 -11745.0604 -5011.6564 -627.5838 230.3808 -30.0474 -30.9761 -159.2801 48.2117 -197.6546 -2980.0056 -2375.4174 -978.2315 -45.2299 195.7506 -160.8544 0 -1346.5194505 5.78E-9 5.085E-6 14.7965274,-9.8661237,-4.9304037,16.4282861,2.7479455,5.4988955 C01 [X(C20H19N5O4)] 3.7229428 -2.6569807 -0.2184461 @ 0.000009089 -0.000018812 -0.000003892 -0.000000860 -0.000011286 0.000001254 -0.000004968 0.000007763 -0.000005734 0.000001970 -0.000000825 0.000008352 -0.000012470 0.000010117 0.000002124 0.000009170 -0.000003066 -0.000002954 0.000006860 -0.000001387 0.000011679 0.000002945 0.000001056 0.000006113 -0.000000266 0.000000383 0.000003614 0.000008723 -0.000006558 -0.000005893 -0.000000086 0.000008350 -0.000009196 -0.000011006 0.000018500 0.000000525 -0.000002177 0.000003908 -0.000003658 0.000008154 -0.000004463 0.000002923 0.000000524 0.000003515 -0.000002961 0.000000519 -0.000002611 0.000003074 -0.000002651 0.000002350 -0.000001455 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-0.000001081 -0.000003222 0.000000069 -0.000000462 0.000000122 -0.000000685 0.000000387 0.000002415 -0.000001850 0.000000839 0.000007478 -0.000002706 -0.000002363 0.000003872 374.2450999999997 AuxInfo=1/0/N:15,14,23,21,22,26,27,16,17,24,25,10,13,19,20,11,29,18,28,12,9,8,7,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:48O1O1O1O1NNNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;s5;s7s10;s1s6s11;s6;s5;s10;s13;s13;s2s7;s18;s8s19;s16;s17;s21s22;s19;s20;s24;s25s26;s3s8;s4s9s28;s14;s14;s14;s15;s15;s15;s7;s16;s17;s21;s22;s23;s24;s25;s26;s27;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000218371 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H19N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2450999999997 0 1 AuxInfo=1/0/N:15,14,23,21,22,26,27,16,17,24,25,10,13,19,20,11,29,18,28,12,9,8,7,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:48O1O1O1O1NNNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;s5;s7s10;s1s6s11;s6;s5;s10;s13;s13;s2s7;s18;s8s19;s16;s17;s21s22;s19;s20;s24;s25s26;s3s8;s4s9s28;s14;s14;s14;s15;s15;s15;s7;s16;s17;s21;s22;s23;s24;s25;s26;s27;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15884.inp" -scrdir="/scratch/" chk=000218371-Freq.chk nprocshared=4 mem=3GB #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 000218371 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 16 14 14 14 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000047 0.145088 0.024955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.573213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2650.3745590579 328 772 328 103 103 IExCor= 1009 DFT=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 0 374.2450999999997 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5.901461 0.000000 2.472223 2.912283 5.924090 6.599224 2.275373 2.285466 1.410021 4.080446 4.590392 1.392217 0.000000 1.278960 4.218212 5.921665 6.127921 2.322277 1.418374 2.472387 4.359312 3.884719 2.323379 1.456938 0.000000 3.027492 6.397752 8.106936 7.913595 2.494494 1.431811 4.936453 6.806974 5.583848 3.638015 3.667280 2.546461 0.000000 4.774339 5.256961 9.388385 9.510390 1.481544 2.481305 4.931061 7.518476 7.271143 2.525501 3.583866 3.604755 3.070066 0.000000 5.012418 3.009774 8.159031 9.088384 2.523678 3.715561 3.313070 6.199284 7.176224 1.499177 2.632327 3.800501 4.977449 3.070925 0.000000 3.088008 7.121589 8.053547 7.381980 3.722560 2.451071 5.588298 6.915670 5.119700 4.733962 4.478878 3.123367 1.416153 4.183792 6.147186 0.000000 4.242400 7.286649 9.166573 9.183773 2.966606 2.476410 5.872006 7.965252 6.870500 4.240232 4.570243 3.680394 1.418048 3.281390 5.355154 2.461056 0.000000 4.205060 1.269039 5.166456 6.318565 4.555211 4.744131 1.399375 3.030284 5.021130 3.267210 2.505265 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10.345026 9.946606 8.510361 9.057692 7.463332 4.482909 8.845485 10.472389 10.985540 12.359137 12.581315 5.005795 0.000000 8.426494 4.959839 6.325656 8.413574 9.007392 9.305945 5.731211 5.370018 8.296687 7.622685 7.022835 8.196222 10.656501 10.017492 7.285268 11.288272 11.487005 4.651623 3.452023 3.939438 12.639062 12.822321 13.358652 2.174930 3.445756 1.094602 2.184672 6.333349 7.716575 11.013901 9.937749 10.041419 7.429334 8.076672 6.295490 5.794101 10.822873 11.177538 13.216780 13.523787 14.418784 2.524790 4.348708 0.000000 8.269610 6.182027 4.703427 6.959914 9.798610 9.734370 6.171977 4.637525 7.439228 8.536648 7.581087 8.424677 10.944336 10.989442 8.615452 11.330444 11.888971 5.429616 3.927646 3.438297 12.595395 13.106200 13.437376 3.430162 2.164472 2.181763 1.095291 5.090542 6.517583 11.890978 11.135375 11.003194 8.897941 9.469566 7.718089 5.835149 10.753282 11.756581 13.018597 13.882001 14.436625 4.350678 2.494415 2.521847 0.000000 3.404889 3.754195 3.227805 3.559258 5.702180 5.147776 2.668536 1.025549 2.587718 4.888805 3.594892 3.797303 6.212266 6.828987 5.766548 6.272172 7.448330 2.786948 2.697715 2.108648 7.550980 8.553222 8.604144 4.057685 3.319649 4.796662 4.495470 2.069729 2.524092 7.571901 7.398496 6.640248 6.002142 6.764046 5.509744 2.360824 5.517931 7.669542 7.863281 9.511857 9.594602 4.759104 3.627287 5.868307 5.429694 0.000000 1.784664 5.367477 3.775042 3.287854 5.207081 4.123522 3.496873 2.870933 1.037264 4.966629 3.662866 2.898695 4.700991 6.380692 6.283050 4.412828 5.955598 4.432019 4.784296 4.199851 5.498832 6.800706 6.611335 6.200285 5.292389 6.984257 6.587682 2.741394 2.157085 6.800901 7.201305 6.318607 6.713992 7.072214 6.335215 2.951404 3.653698 6.437604 5.695195 7.800778 7.508290 6.816670 5.312970 8.067424 7.451760 2.470380 0.000000 3.211323 6.699646 4.388581 2.541804 6.540559 5.339857 5.115576 3.903217 1.022348 6.458606 5.232513 4.338632 5.651050 7.522672 7.794232 4.943031 6.962373 5.864295 6.096110 5.333907 5.788959 7.583419 7.078581 7.488374 6.246630 8.158377 7.608669 3.414260 2.044389 7.847747 8.441164 7.288600 8.092365 8.608088 7.921061 4.635028 3.990020 7.630666 5.651914 8.634794 7.838044 8.160616 6.054418 9.247081 8.373328 3.456942 1.755372 0.000000 C20H19N5O4 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 0 374.2450999999997 AuxInfo=1/0/N:15,14,23,21,22,26,27,16,17,24,25,10,13,19,20,11,29,18,28,12,9,8,7,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1/rA:48O1O1O1O1NNNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;s5;s7s10;s1s6s11;s6;s5;s10;s13;s13;s2s7;s18;s8s19;s16;s17;s21s22;s19;s20;s24;s25s26;s3s8;s4s9s28;s14;s14;s14;s15;s15;s15;s7;s16;s17;s21;s22;s23;s24;s25;s26;s27;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548660 0.0977536 0.0738872 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= 22578 NPrTT= 117069 LenC2= 18153 LenP2D= 55120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.74D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1345.86140838128 -1344.37357882209 1.487829559192 -1345.54629575820 -1.172716936116 -1346.38000990450 -0.833714146298 -1346.39446635884 -0.014456454340 -1346.51432362733 -0.119857268492 -1346.51779452970 -0.003470902367 -1346.51913385636 -0.001339326660 -1346.51930332694 -0.000169470579 -1346.51938662842 -0.000083301476 -1346.51937880259 0.000007825823 -1346.51938620167 -0.000007399077 -1346.51937766782 0.000008533847 -1346.51939011433 -0.000012446505 -1346.51939057436 -0.000000460032 -1346.51939058824 -0.000000013882 -1346.51939058884 -0.000000000596 -1346.51939058913 -0.000000000296 -1346.51939058918 -0.000000000049 -1346.51939059 19 1.340176174811e+03 -8.441425390403e+03 3.104355265945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 402653184 MDV= 402431863 LenX= 402431863 LenY= 402323838 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 7.67D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 2.21D+02 2.25D+00. 144 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 9.80D-01 5.91D-02. 144 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 4.66D-04 1.47D-03. 116 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 1.24D-07 2.96D-05. 21 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 1.47D-11 2.83D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 4.11D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 716 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.411 22.185 314.203 6.997 2.417 146.893 644.235 -11.650 652.615 11.021 -10.027 281.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9960.900S 2017-11-29T11:14:48.000+01:00 -18.75831 -18.75056 -18.75027 -18.73383 -14.10445 -14.10007 -14.05618 -14.05579 -14.01189 -10.02245 -10.02219 -10.01551 -10.00491 -9.98509 -9.97871 -9.97354 -9.96643 -9.96529 -9.93588 -9.93394 -9.93121 -9.92933 -9.92877 -9.92716 -9.92199 -9.92033 -9.91983 -9.91621 -9.91434 -1.00875 -0.96969 -0.96493 -0.94889 -0.93748 -0.88022 -0.86980 -0.83856 -0.82087 -0.79131 -0.78734 -0.76398 -0.71195 -0.70744 -0.70108 -0.69334 -0.66988 -0.65869 -0.62453 -0.61349 -0.58679 -0.58090 -0.56609 -0.56146 -0.55470 -0.52977 -0.52370 -0.51510 -0.51007 -0.49423 -0.48432 -0.46692 -0.46257 -0.45465 -0.45105 -0.44848 -0.42828 -0.42604 -0.41785 -0.41171 -0.41052 -0.40491 -0.39886 -0.39533 -0.39304 -0.39042 -0.38656 -0.38081 -0.37641 -0.37066 -0.36608 -0.36531 -0.35120 -0.34611 -0.34508 -0.34051 -0.33323 -0.32968 -0.32728 -0.32231 -0.31403 -0.29085 -0.27746 -0.26136 -0.25169 -0.24423 -0.23910 -0.22818 -0.22634 -0.22350 -0.22068 -0.21344 -0.20105 -0.19229 -0.08914 -0.08012 -0.06810 -0.06110 -0.05165 -0.03804 -0.01571 0.00396 0.02304 0.03308 0.04813 0.06028 0.06413 0.07027 0.07312 0.07981 0.08747 0.09247 0.09490 0.10105 0.10740 0.11274 0.11898 0.11993 0.12612 0.13004 0.13061 0.13242 0.13816 0.14095 0.14889 0.15166 0.15918 0.16208 0.16932 0.17237 0.18026 0.18444 0.18828 0.19674 0.19922 0.20169 0.20909 0.21602 0.21982 0.23147 0.23278 0.23859 0.24475 0.24760 0.25166 0.25638 0.26090 0.26595 0.26715 0.26951 0.27314 0.27650 0.27777 0.28947 0.29591 0.30086 0.31258 0.31865 0.32012 0.32187 0.32449 0.33121 0.33247 0.33659 0.34088 0.34230 0.35108 0.35524 0.35550 0.36157 0.36469 0.36836 0.37029 0.37305 0.37534 0.38150 0.38657 0.39447 0.39601 0.39768 0.40355 0.40686 0.41493 0.41734 0.42111 0.42339 0.42825 0.43584 0.43856 0.44452 0.45622 0.45969 0.46574 0.47023 0.47222 0.47927 0.48502 0.50542 0.50962 0.51236 0.52141 0.52698 0.53326 0.54469 0.55146 0.55681 0.56879 0.57307 0.59244 0.59946 0.60472 0.61084 0.61305 0.61637 0.62548 0.63477 0.63659 0.65293 0.65516 0.67415 0.67990 0.69262 0.71063 0.71734 0.72320 0.74225 0.74830 0.75371 0.77364 0.78214 0.79629 0.80430 0.82590 0.83709 0.84237 0.85114 0.86167 0.86885 0.87867 0.88017 0.88924 0.89643 0.90469 0.91374 0.91967 0.93008 0.94130 0.95188 0.95939 0.96033 0.98041 0.99029 1.00374 1.00743 1.01343 1.02784 1.03730 1.04138 1.05139 1.06749 1.07789 1.08799 1.09852 1.10936 1.11991 1.12572 1.14243 1.14437 1.15669 1.16394 1.16995 1.17803 1.19355 1.23162 1.23644 1.24712 1.29550 1.31432 1.32195 1.38796 1.40943 1.44222 1.46904 1.49013 1.50405 1.52157 1.64849 1.69943 1.71568 1.73216 22.27055 22.28829 22.35883 22.37780 22.50533 22.51282 22.51836 22.52178 22.53556 22.55299 22.57097 22.58961 22.60648 22.61177 22.65288 22.66264 22.68388 22.69637 22.74714 22.76840 31.45286 31.47079 31.49343 31.49884 31.50744 41.53301 41.55537 41.55917 41.56818 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 O N N N N N C 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 -0.335670 -0.241668 -0.208188 -0.229991 -0.133038 -0.253510 -0.429254 -0.504274 -0.636378 0.356037 0.040364 0.122814 0.463075 -0.643692 -0.748548 -0.356885 -0.382168 0.060981 0.094131 0.331127 -0.209300 -0.206033 -0.243799 -0.347413 -0.326218 -0.247380 -0.227423 0.127806 0.086701 0.271639 0.251783 0.251202 0.265092 0.223300 0.276247 0.350938 0.268837 0.262930 0.234499 0.233748 0.236558 0.267934 0.294285 0.236026 0.236287 0.346049 0.394610 0.325832 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.335670 -0.241668 -0.208188 -0.229991 -0.133038 -0.253510 -0.078317 -0.158225 0.084063 0.356037 0.040364 0.122814 0.463075 0.130933 0.016091 -0.088048 -0.119238 0.060981 0.094131 0.331127 0.025199 0.027715 -0.007241 -0.079479 -0.031933 -0.011354 0.008864 0.127806 0.086701 0.00000 3.41184587e+00 -3.05260874e+00 9.08341340e-02 3.92410855e+02 2.21852021e+01 3.14203019e+02 6.99730128e+00 2.41744988e+00 1.46892895e+02 -6.3224 -4.1225 -0.0008 -0.0003 0.0004 2.1444 7.5497 24.0456 32.7616 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 5.1452 24.0017 32.7180 43.5572 56.9146 59.7745 68.1049 75.2192 78.5998 97.1248 110.4057 117.6122 136.5493 149.1096 157.1809 167.7085 175.0094 192.5702 213.3667 240.1013 257.5723 270.8439 275.0100 285.9301 305.3608 329.8115 353.5637 377.4540 381.4022 385.0129 407.3699 426.8247 436.4651 472.6663 499.4215 516.6746 535.2531 546.2455 576.2293 588.4442 612.7688 614.5383 622.9999 634.0567 646.1829 654.4216 680.4477 693.1309 695.8074 709.3156 716.9785 746.7408 754.1495 765.3117 769.2590 780.1531 813.6181 830.4854 842.9286 857.6421 872.9594 880.8573 894.5917 912.9499 922.0307 967.6570 973.2782 987.8476 995.1626 995.5494 1011.8709 1035.1399 1039.6949 1044.1904 1057.9817 1063.9641 1070.2759 1084.4455 1103.3047 1113.9456 1127.9158 1141.9030 1174.6219 1175.6235 1180.6131 1186.5955 1206.4758 1236.9534 1255.0409 1292.5499 1302.7366 1317.5868 1339.1264 1347.6226 1370.0927 1384.1085 1389.1225 1410.0551 1428.2314 1435.3140 1445.1708 1452.3302 1454.8249 1459.2082 1470.6755 1484.7239 1488.3953 1491.5083 1502.3417 1576.9952 1589.9397 1594.7243 1600.1923 1606.6145 1613.9808 1616.8423 1632.1503 1640.1413 1662.0452 2983.6459 2996.0049 3075.6427 3092.3723 3129.0031 3132.1007 3133.8456 3139.3633 3143.5143 3153.2144 3155.1835 3168.8449 3170.3231 3186.8085 3198.7887 3262.3822 3474.2982 3494.1086 3573.3394 5.7222 6.2065 5.7155 3.9434 7.3268 5.3767 2.8387 4.4686 4.9175 1.8875 4.5988 4.2213 4.1187 1.5512 2.0254 5.3267 5.0725 5.7541 5.7446 4.9577 4.4913 5.3258 4.9024 4.2682 5.7619 4.4011 7.3627 5.2958 5.4565 5.6222 2.9167 5.2807 4.6383 4.3297 3.3944 4.1907 1.9418 1.9870 4.9213 4.7673 4.2530 4.4856 6.3875 4.0649 3.4077 4.6865 4.2548 2.5785 2.3177 6.6190 3.8032 1.2082 3.0675 2.0134 4.4185 1.6342 5.4113 5.2236 1.2656 1.4811 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