Gaussian 09 GINC-KIMIK2022 CBGUSER 000266931 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 380.18189999999976 0 1 AuxInfo=1/0/N:28,27,26,24,18,20,25,23,22,19,17,15,14,21,16,13,11,10,12,7,6,5,8,9,4,3,2,1/E:(23,24)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,17.2,20.1,21.1,22.1,23.1,24.1/rA:44OOOOO1O1O1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;;s2;s3s14;s1s10s14;s1s15;s4s17;s10;s10s11;s11s12s19;s2s5;s3s6;s13s19;s4s7;s22;s23;s25;s14;s15;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24354.inp" -scrdir="/scratch/" chk=000266931.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 000266931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 11 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 22 23 25 26 26 26 27 27 27 28 28 28 16 17 14 22 15 23 18 25 22 23 25 12 12 16 19 20 20 21 21 24 15 16 29 17 30 31 18 32 33 34 21 24 35 26 27 28 36 37 38 39 40 41 42 43 44 1.425 1.4626 1.4394 1.4054 1.4505 1.397 1.4459 1.3928 1.2016 1.2048 1.2071 1.2096 1.2211 1.4866 1.4068 1.421 1.3423 1.398 1.4732 1.1556 1.5423 1.554 1.1185 1.5426 1.1169 1.1182 1.5353 1.1155 1.1055 1.1076 1.4085 1.4184 1.0897 1.4803 1.4804 1.481 1.1045 1.1043 1.1041 1.1036 1.1041 1.1057 1.1014 1.1008 1.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 14 15 18 16 16 19 20 8 8 9 2 2 2 15 15 16 3 3 3 14 14 17 1 1 1 10 10 14 1 1 1 15 15 18 4 4 4 17 17 33 10 10 21 10 10 11 11 11 12 2 2 5 3 3 6 4 4 7 22 22 22 36 36 37 23 23 23 39 39 40 25 25 25 42 42 43 1 2 3 4 10 10 10 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 22 23 25 19 20 20 21 9 21 21 15 16 29 16 29 29 14 17 30 17 30 30 10 14 31 14 31 31 15 18 32 18 32 32 17 33 34 33 34 34 21 24 24 11 35 35 12 19 19 5 26 26 6 27 27 7 28 28 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.5468 117.9743 118.7953 118.0607 126.5304 126.6952 106.6695 106.3404 125.9507 118.7462 115.303 108.0177 105.3861 110.688 104.8833 112.608 114.737 104.8933 107.2037 110.7441 106.1987 113.5336 113.678 106.8811 107.8988 105.8707 110.364 110.983 114.4222 107.2736 104.4073 106.3315 113.6288 112.2758 112.2006 110.3492 109.5767 102.392 111.4388 112.3857 110.3267 105.617 123.4923 130.8881 110.9025 122.4561 126.6403 122.1528 110.4638 127.3827 120.3643 107.7026 131.9329 120.6578 108.2514 131.0901 120.5799 108.6122 130.776 110.9135 110.8956 112.9648 106.8286 107.4678 107.4915 113.2683 111.049 110.7906 107.6056 106.9376 106.884 112.9395 111.4587 109.6373 108.5184 106.6342 107.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A78 A79 13 13 24 24 19 19 2 2 -1 -2 179.9476 estimate D2E/DX2|estimate D2E/DX2 179.9545 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 17 17 17 16 16 16 22 22 22 14 14 23 23 23 15 15 25 25 25 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 8 8 9 9 2 2 2 16 16 16 29 29 29 2 2 2 15 15 15 29 29 29 3 3 3 14 14 14 30 30 30 1 1 1 15 15 15 32 32 32 10 10 24 24 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 16 16 16 17 17 17 14 14 14 22 22 15 15 15 23 23 18 18 18 25 25 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 10 14 31 15 18 32 15 16 29 5 26 14 17 30 6 27 17 33 34 7 28 1 14 31 1 14 31 21 24 21 24 11 35 11 35 10 35 12 19 11 19 11 19 3 17 30 3 17 30 3 17 30 1 10 31 1 10 31 1 10 31 1 18 32 1 18 32 1 18 32 4 33 34 4 33 34 4 33 34 11 12 11 12 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 -104.6879 14.0078 136.9317 -7.0918 -127.9725 113.2248 -117.6241 130.6823 6.0825 -0.3882 179.7487 -136.2356 111.1497 -13.379 0.5678 -179.1687 67.0563 -56.0129 -173.1176 -0.0708 -178.2279 -110.4351 132.4853 4.5552 65.3382 -51.7414 -179.6715 177.2254 -3.2982 0.7622 -179.7615 -177.2976 3.0693 -0.842 179.5249 0.5474 -179.8384 -179.7612 -0.0467 -6.6102 173.7264 173.5014 -6.1621 145.1576 -101.5163 24.1212 -102.8098 10.5163 136.1538 22.6191 135.9452 -98.4173 98.8912 -144.6612 -18.6426 -15.0049 101.4427 -132.5387 -139.0887 -22.6411 103.3775 108.9496 -136.1873 -7.5125 -2.7739 112.0892 -119.236 -128.3232 -13.4601 115.2147 159.6257 -78.3975 46.0289 43.0731 165.05 -70.5237 -85.6401 36.3368 160.7631 -0.4624 179.2335 -179.8847 -0.1889 119.4161 -122.0528 -1.3095 -60.425 58.106 178.8493 -13.076 -134.2923 107.088 167.2248 46.0085 -72.6112 -26.1332 -148.6084 92.621 155.962 33.4868 -85.2838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 235 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 104832 LenC2= 16569 LenP2D= 50958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.36D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00158 0.00184 0.00493 0.00587 0.00671 0.00699 0.00920 0.00985 0.01032 0.01123 0.01452 0.01533 0.01697 0.01810 0.01832 0.02358 0.02703 0.03238 0.03349 0.03772 0.04014 0.04137 0.04296 0.04658 0.04782 0.05134 0.05535 0.05674 0.05844 0.06042 0.06149 0.06381 0.06703 0.06843 0.07235 0.07341 0.07433 0.07455 0.07514 0.07736 0.07754 0.07934 0.08491 0.08999 0.10122 0.11293 0.11680 0.13881 0.14197 0.14815 0.15548 0.15798 0.15970 0.15983 0.16005 0.16016 0.16024 0.16351 0.16421 0.16765 0.17065 0.18692 0.19576 0.21518 0.21692 0.23911 0.24158 0.24330 0.24572 0.24949 0.24984 0.25012 0.25039 0.25234 0.25344 0.25488 0.25800 0.26520 0.27246 0.27915 0.28811 0.29060 0.30850 0.31476 0.31767 0.31924 0.31962 0.32345 0.32551 0.32676 0.32882 0.33067 0.33158 0.33189 0.33206 0.33241 0.33306 0.33401 0.33603 0.33734 0.34268 0.34512 0.34567 0.34945 0.35686 0.36373 0.36666 0.38783 0.39195 0.40544 0.41820 0.42770 0.43372 0.43617 0.44826 0.45628 0.46257 0.52422 0.53943 0.75328 0.97066 0.98642 1.01212 1.03245 1.29606 RFO step: Lambda=-4.32446410D-08. 1 2 3 0.00115692 0.00000203 0.00000000 0.00000195 0.00000023 0.00000023 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 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 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 2.76771 2.82064 2.80067 2.68788 2.81107 2.68082 2.80528 2.67342 2.35569 2.35604 2.36126 2.42522 2.45212 2.79424 2.66279 2.63786 2.54290 2.61363 2.75646 2.26192 2.91531 2.93320 2.08387 2.91048 2.08205 2.08638 2.91796 2.08193 2.08376 2.07947 2.66536 2.67783 2.05383 2.84824 2.84872 2.84628 2.08630 2.08539 2.07645 2.08349 2.07706 2.08823 2.08071 2.07849 2.08970 1.92458 2.01566 2.01792 2.02091 2.18982 2.22036 1.87052 1.83124 2.18721 2.07145 2.02452 1.91847 1.83617 1.91738 1.83834 1.94674 2.00186 1.85955 1.93057 1.90495 1.82625 1.97895 1.96025 1.90040 1.86913 1.91546 1.98460 1.87080 1.92313 1.84682 1.89793 1.86479 1.97402 1.95720 1.91764 1.91473 1.92311 1.82788 1.91268 1.94737 1.93665 1.81591 2.14642 2.32080 1.95275 2.13199 2.19844 2.14186 1.95429 2.18703 2.12472 1.93238 2.22607 2.12855 1.92774 2.22685 2.12990 1.92825 2.22452 1.90637 1.90858 1.94826 1.86993 1.91148 1.91753 1.93179 1.91320 1.91828 1.92157 1.87691 1.90158 1.94193 1.91855 1.88321 1.93060 1.88863 1.89958 3.09572 3.15484 -2.18594 -0.03301 2.05445 0.30535 -1.82026 2.39399 -1.55361 2.75828 0.59488 0.01577 -3.11989 -2.70784 1.60026 -0.56490 -0.01300 3.13909 1.32022 -0.78705 -2.87082 0.06547 -3.04399 -1.92036 2.28050 0.15067 1.13565 -0.94668 -3.07651 3.08092 -0.07004 0.01064 -3.14033 -3.07925 0.06415 -0.01059 3.13281 0.00557 -3.13791 -3.13854 0.00160 -0.01296 3.13027 3.12803 -0.01192 2.69525 -1.54234 0.59945 -1.61804 0.42756 2.56935 0.56411 2.60971 -1.53168 1.77583 -2.40730 -0.30671 -0.25123 1.84882 -2.33377 -2.39853 -0.29848 1.80212 1.54607 -2.66118 -0.48077 -0.45012 1.62581 -2.47696 -2.60402 -0.52809 1.65232 2.99698 -1.17264 0.97940 0.95084 3.06441 -1.06674 -1.25084 0.86273 3.01477 -0.00778 3.13232 -3.13863 0.00147 2.08271 -2.15922 -0.03369 -1.05251 0.98874 3.11427 -0.84709 -2.97002 1.22360 2.30575 0.18282 -1.90675 -0.62446 -2.76919 1.44483 2.55145 0.40672 -1.66244 0.00003 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 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-0.00023 -0.00021 -0.00019 -0.00040 -0.00062 -0.00049 -0.00049 -0.00047 -0.00033 -0.00032 -0.00030 -0.00030 0.00015 -0.00044 0.00001 0.00016 -0.00004 0.00030 0.00010 -0.00002 0.00020 -0.00015 -0.00029 -0.00013 0.00002 -0.00002 0.00013 0.00025 0.00027 0.00029 0.00025 0.00027 0.00029 0.00018 0.00020 0.00022 -0.00039 -0.00037 -0.00034 -0.00034 -0.00032 -0.00030 -0.00026 -0.00024 -0.00022 -0.00006 -0.00001 0.00000 -0.00011 -0.00006 -0.00005 -0.00005 -0.00001 0.00001 -0.00016 -0.00019 -0.00024 -0.00018 -0.00021 -0.00026 -0.00016 -0.00020 -0.00024 0.00046 0.00033 -0.00006 -0.00020 0.00016 0.00017 0.00016 0.00021 0.00022 0.00022 0.00411 0.00388 0.00412 0.00401 0.00378 0.00402 -0.00010 -0.00010 -0.00012 -0.00034 -0.00034 -0.00035 2.76781 2.82061 2.80044 2.68799 2.81107 2.68074 2.80522 2.67345 2.35567 2.35608 2.36125 2.42531 2.45219 2.79417 2.66281 2.63785 2.54288 2.61364 2.75642 2.26196 2.91535 2.93317 2.08387 2.91049 2.08205 2.08637 2.91796 2.08190 2.08377 2.07945 2.66536 2.67784 2.05383 2.84821 2.84877 2.84628 2.08629 2.08540 2.07646 2.08346 2.07705 2.08830 2.08073 2.07849 2.08969 1.92458 2.01569 2.01795 2.02081 2.18981 2.22040 1.87050 1.83122 2.18722 2.07145 2.02452 1.91843 1.83620 1.91747 1.83831 1.94671 2.00183 1.85961 1.93057 1.90491 1.82622 1.97889 1.96031 1.90042 1.86910 1.91547 1.98464 1.87083 1.92308 1.84682 1.89796 1.86476 1.97403 1.95717 1.91767 1.91471 1.92309 1.82795 1.91269 1.94738 1.93661 1.81592 2.14640 2.32083 1.95279 2.13196 2.19844 2.14189 1.95429 2.18701 2.12472 1.93235 2.22609 2.12860 1.92772 2.22680 2.12995 1.92819 2.22454 1.90630 1.90868 1.94825 1.86992 1.91151 1.91748 1.93190 1.91319 1.91821 1.92170 1.87690 1.90142 1.94198 1.91861 1.88315 1.93055 1.88863 1.89959 3.09563 3.15474 -2.18568 -0.03272 2.05467 0.30523 -1.82040 2.39381 -1.55382 2.75811 0.59466 0.01538 -3.12022 -2.70727 1.60083 -0.56439 -0.01380 3.13820 1.31999 -0.78726 -2.87101 0.06507 -3.04461 -1.92085 2.28001 0.15020 1.13533 -0.94700 -3.07681 3.08062 -0.06989 0.01019 -3.14032 -3.07909 0.06411 -0.01029 3.13291 0.00555 -3.13772 -3.13870 0.00132 -0.01310 3.13029 3.12801 -0.01179 2.69550 -1.54207 0.59974 -1.61779 0.42783 2.56964 0.56429 2.60991 -1.53146 1.77545 -2.40767 -0.30705 -0.25157 1.84850 -2.33407 -2.39879 -0.29872 1.80190 1.54601 -2.66120 -0.48077 -0.45023 1.62575 -2.47701 -2.60408 -0.52810 1.65233 2.99682 -1.17282 0.97917 0.95066 3.06419 -1.06700 -1.25101 0.86253 3.01452 -0.00732 3.13264 -3.13869 0.00127 2.08287 -2.15906 -0.03353 -1.05230 0.98896 3.11449 -0.84298 -2.96614 1.22772 2.30976 0.18660 -1.90273 -0.62456 -2.76929 1.44471 2.55112 0.40639 -1.66280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.008577 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110335e-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 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 11 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 22 23 25 26 26 26 27 27 27 28 28 28 16 17 14 22 15 23 18 25 22 23 25 12 12 16 19 20 20 21 21 24 15 16 29 17 30 31 18 32 33 34 21 24 35 26 27 28 36 37 38 39 40 41 42 43 44 1.4646 1.4926 1.4821 1.4224 1.4876 1.4186 1.4845 1.4147 1.2466 1.2468 1.2495 1.2834 1.2976 1.4786 1.4091 1.3959 1.3456 1.3831 1.4587 1.197 1.5427 1.5522 1.1027 1.5402 1.1018 1.1041 1.5441 1.1017 1.1027 1.1004 1.4104 1.417 1.0868 1.5072 1.5075 1.5062 1.104 1.1035 1.0988 1.1025 1.0991 1.105 1.1011 1.0999 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 14 15 18 16 16 19 20 8 8 9 2 2 2 15 15 16 3 3 3 14 14 17 1 1 1 10 10 14 1 1 1 15 15 18 4 4 4 17 17 33 10 10 21 10 10 11 11 11 12 2 2 5 3 3 6 4 4 7 22 22 22 36 36 37 23 23 23 39 39 40 25 25 25 42 42 43 1 2 3 4 10 10 10 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 22 23 25 19 20 20 21 9 21 21 15 16 29 16 29 29 14 17 30 17 30 30 10 14 31 14 31 31 15 18 32 18 32 32 17 33 34 33 34 34 21 24 24 11 35 35 12 19 19 5 26 26 6 27 27 7 28 28 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.2704 115.4887 115.6181 115.7898 125.4674 127.2171 107.1731 104.9222 125.3181 118.6856 115.9963 109.9202 105.2047 109.8577 105.3293 111.54 114.6981 106.5447 110.6133 109.1453 104.6365 113.3855 112.3139 108.8851 107.0931 109.748 113.7091 107.1892 110.187 105.815 108.7434 106.8448 113.1033 112.1393 109.8724 109.7058 110.1862 104.7298 109.5887 111.5763 110.962 104.0439 122.9811 132.9722 111.8845 122.1541 125.9614 122.7197 111.9725 125.3078 121.7373 110.7174 127.5443 121.9568 110.4512 127.5889 122.0344 110.4804 127.4556 109.2267 109.3536 111.627 107.139 109.5196 109.8664 110.6834 109.6182 109.9092 110.0979 107.5392 108.9526 111.2644 109.9248 107.9 110.6154 108.2107 108.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 13 24 19 2 -1 177.3715 -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 17 17 17 16 16 16 22 22 22 14 14 23 23 23 15 15 25 25 25 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 8 8 9 9 2 2 2 16 16 16 29 29 29 2 2 2 15 15 15 29 29 29 3 3 3 14 14 14 30 30 30 1 1 1 15 15 15 32 32 32 10 10 24 24 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 16 16 16 17 17 17 14 14 14 22 22 15 15 15 23 23 18 18 18 25 25 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 10 14 31 15 18 32 15 16 29 5 26 14 17 30 6 27 17 33 34 7 28 1 14 31 1 14 31 21 24 21 24 11 35 11 35 10 35 12 19 11 19 11 19 3 17 30 3 17 30 3 17 30 1 10 31 1 10 31 1 10 31 1 18 32 1 18 32 1 18 32 4 33 34 4 33 34 4 33 34 11 12 11 12 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 -125.245 -1.8915 117.7115 17.4951 -104.2932 137.1653 -89.0151 158.0376 34.0838 0.9034 -178.7563 -155.1476 91.6883 -32.3665 -0.7451 179.8564 75.6431 -45.0946 -164.4858 3.751 -174.4078 -110.0283 130.663 8.6326 65.0681 -54.2405 -176.2709 176.5239 -4.0133 0.6095 -179.9276 -176.4282 3.6753 -0.6068 179.4967 0.3191 -179.7891 -179.8252 0.0919 -0.7428 179.3514 179.223 -0.6828 154.4263 -88.3695 34.3462 -92.707 24.4972 147.2129 32.3212 149.5254 -87.7589 101.7476 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.18189999999976 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5.989228 4.483716 6.563080 7.185750 2.878285 4.067044 0.000000 2.096357 4.221958 2.570239 2.822798 5.529082 3.151982 2.607612 7.969349 7.943749 4.007539 5.323502 7.299623 6.724498 3.341739 2.205623 3.240871 1.101708 2.180504 5.270271 4.100411 5.902769 5.270420 3.033842 5.983923 2.928807 6.346044 4.133786 4.211259 4.122274 2.807852 4.065362 0.000000 2.768924 4.297178 4.605700 2.132911 6.142339 4.825222 2.510374 9.363304 8.770987 5.142202 6.981772 8.458165 6.651526 4.210916 3.515932 3.928215 2.177586 1.102678 6.138329 5.795109 7.145610 5.424908 5.118901 6.314882 2.642957 5.967499 6.428298 4.088674 5.278614 3.717975 4.152154 2.447246 0.000000 2.707280 2.699817 4.287348 2.060411 4.639321 4.784522 3.775525 9.143804 8.359760 4.642875 6.759505 8.137975 5.901547 3.106421 2.858695 3.192286 2.201109 1.100407 5.631847 5.518537 6.802032 3.757163 5.027242 5.661020 3.321299 4.169000 6.450578 4.456417 4.184398 2.890790 3.197002 3.101893 1.815207 0.000000 3.154078 4.546790 2.312683 5.815666 5.162522 4.529788 6.107810 4.987385 5.558049 2.178201 2.170177 4.581558 5.722688 3.076123 3.132929 2.880946 3.529296 5.046342 3.293980 1.086842 3.222885 5.369647 3.425682 4.596338 6.242824 6.791446 3.559415 7.227123 2.887407 4.131136 3.905948 3.560384 5.577448 5.395492 0.000000 6.331163 3.138634 6.392346 6.206380 2.821677 7.239851 8.437485 10.037546 9.019015 6.297043 8.150119 9.019212 6.581014 4.411342 5.355259 5.350548 6.215827 6.042410 6.857274 7.199066 7.954347 2.141619 7.238651 6.606535 7.556814 1.104023 8.383678 7.941783 4.442565 5.054857 4.977110 7.263743 6.974472 5.169883 7.291268 0.000000 6.214126 3.168216 6.025082 5.061392 2.803552 6.312713 7.370455 10.905746 10.051655 6.754049 8.690874 9.917941 7.562901 4.446630 4.887284 5.577084 5.706086 5.277160 7.586284 7.557289 8.695049 2.142882 6.599521 7.489149 6.344294 1.103541 7.883192 6.508021 4.696568 4.267492 5.392901 6.676688 6.237998 4.503866 7.427965 1.776157 0.000000 5.286379 2.435374 5.987521 4.919215 3.343269 6.724500 7.152281 9.975555 8.845936 5.833752 7.953229 8.875385 6.031311 3.916518 4.675994 4.606585 5.147080 4.651068 6.470627 6.885595 7.723872 2.167928 6.855076 6.127632 6.324849 1.098812 8.175037 6.871933 4.391964 4.397718 4.126403 6.221688 5.470409 3.661277 6.975270 1.799147 1.802590 0.000000 5.590177 5.959828 2.596046 6.300371 5.372595 3.235497 6.479126 7.702811 8.663160 5.315775 5.147741 7.589206 8.808282 4.714208 4.026098 5.481412 5.011842 6.321846 6.513098 4.369504 6.367778 6.137462 2.159203 7.746174 6.351169 7.606440 1.102534 6.675746 4.263297 4.317417 6.532626 4.779414 7.048388 6.849595 3.353348 8.141817 7.833745 8.148307 0.000000 6.259171 6.810528 3.343343 6.083868 6.288658 2.643906 5.863676 9.233221 10.170843 6.586252 6.617178 9.106164 10.080669 5.699012 4.587797 6.496089 5.340825 6.431179 7.880583 5.739240 7.837342 6.980755 2.143174 9.062470 5.765785 8.345784 1.099130 5.813377 5.506867 4.610558 7.555056 4.864973 7.060706 7.141247 4.657463 9.027318 8.379873 8.848590 1.804578 0.000000 5.183646 6.445389 2.751060 5.973005 6.431387 3.118436 5.532865 7.740543 8.745638 5.369643 5.163278 7.648503 8.914148 5.117254 4.135156 5.518047 4.584182 5.915357 6.583076 4.380907 6.419773 6.940531 2.151313 7.838122 5.725257 8.375309 1.105044 6.214292 5.001124 4.573812 6.620087 3.986464 6.402681 6.668076 3.314047 9.055855 8.621832 8.725001 1.780736 1.793926 0.000000 6.239520 5.937122 5.721475 2.522932 6.372993 4.119536 3.291265 12.552125 12.288343 8.169962 9.812968 11.782120 10.241532 6.133936 4.940544 6.919091 4.834885 3.991316 9.454993 8.477792 10.337236 6.104204 5.261391 9.832077 2.164221 6.420698 6.580344 1.101064 6.851288 4.110564 7.338152 4.893681 4.384389 4.431985 7.823004 7.488064 5.931292 6.406009 7.332809 6.585863 7.066433 0.000000 6.590443 7.063481 5.991738 3.320243 7.599459 4.156848 2.672734 12.743659 12.702314 8.617321 10.000744 12.088774 10.971919 6.933793 5.530997 7.526693 5.176026 4.578246 9.929078 8.723076 10.659426 7.424529 5.291088 10.453236 2.146501 7.952892 6.383519 1.099889 7.645637 4.921753 8.094321 4.838785 4.685430 5.340504 7.972165 9.028923 7.574137 7.918880 7.318862 6.255892 6.671882 1.809669 0.000000 5.893555 5.917486 4.631729 2.827338 6.076055 2.619332 3.012187 11.728414 11.777372 7.602020 8.923212 11.105357 10.199496 5.708191 4.290462 6.569408 4.401369 4.141437 8.974414 7.625355 9.651833 6.100364 3.841588 9.596527 2.124918 6.797815 4.998899 1.105820 6.258229 3.537274 7.229741 4.205932 4.644031 4.825375 6.811900 7.819026 6.424173 6.967168 5.827389 4.881868 5.504149 1.787791 1.793889 0.000000 0.2618081 0.1002581 0.0913859 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= 293 293 293 293 297 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 20100 NPrTT= 104832 LenC2= 16427 LenP2D= 50269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.40D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 292 294 294 294 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1474.65551193217 -1473.79257936052 0.862932571646 -1472.58342394905 1.209155411474 -1474.81650700415 -2.233083055104 -1475.05969720241 -0.243190198258 -1475.06733376583 -0.007636563418 -1475.24985086261 -0.182517096781 -1475.28982105120 -0.039970188586 -1475.29257441648 -0.002753365281 -1475.29429792916 -0.001723512683 -1475.29435781301 -0.000059883847 -1475.29436811281 -0.000010299803 -1475.29462738402 -0.000259271211 -1475.29462834090 -0.000000956876 -1475.29462121253 0.000007128367 -1475.29463021351 -0.000009000978 -1475.29463115179 -0.000000938287 -1475.29463122287 -0.000000071075 -1475.29463122839 -0.000000005524 -1475.29463122853 -0.000000000135 -1475.29463122868 -0.000000000155 -1475.29463123 21 1.470598703722e+03 -8.983522309351e+03 3.272401342934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. 3.88465093e+00 1.09355627e+00 -8.96715776e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 8 8 8 7 7 7 7 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 0.000997238 -0.013489380 -0.007575243 0.010393063 -0.013708428 -0.011254343 -0.015187776 0.001114350 0.007723368 0.018753683 0.009062948 -0.012891216 -0.031713831 0.057563771 0.026812381 0.064945623 0.010788113 -0.008254173 -0.035434468 -0.030784895 0.052004101 -0.045749717 0.003686651 0.091547460 -0.039609419 -0.012914528 -0.091642853 -0.013788623 0.004948613 0.006573437 -0.007206753 -0.002510071 -0.002184535 0.078525718 0.007970493 -0.002721995 -0.015242084 -0.019563475 -0.088207544 -0.003335968 -0.004207563 -0.002266612 -0.000150674 0.000203208 -0.001075046 -0.013165125 0.000091227 0.002220616 0.003519493 -0.012435559 0.001064353 0.000339581 -0.006274499 -0.004051342 -0.002278188 0.000758126 -0.001109026 -0.003848432 -0.003400690 -0.016503369 0.022985187 0.005017505 0.013073448 0.024670715 -0.044652751 -0.020432923 -0.051191781 -0.006796591 0.006316967 0.016523493 0.019413086 0.086238904 0.028924634 0.023228897 -0.040535393 0.012243017 0.004422012 -0.021802251 -0.007822224 0.010460466 0.021960648 0.020087327 0.012156490 0.009739024 0.004476027 -0.007968506 -0.002401829 -0.008808243 -0.002847583 0.001030995 -0.004401261 0.009824519 0.009447034 0.008260356 0.006011277 -0.004832415 -0.003288415 0.000602916 -0.000575948 -0.007318555 -0.001195560 0.004014264 -0.002217958 0.000361451 -0.001361614 -0.001086235 0.002119587 0.001299479 -0.001594483 0.002136478 0.000949544 -0.003217169 0.001451609 0.004334780 0.003057691 -0.001387694 -0.003474496 0.002646810 -0.000959665 -0.000397681 0.002409408 -0.000242811 -0.000884126 -0.003027534 -0.002359730 -0.001357661 -0.001391912 -0.001132790 0.001853374 -0.001682237 -0.004561021 -0.000410543 0.091642853 0.023428326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1475.33865682658 -1475.33867996062 -0.000023134036 -1475.33867997575 -0.000000015128 -1475.33868004824 -0.000000072494 -1475.33868010107 -0.000000052833 -1475.33868012577 -0.000000024698 -1475.33868013050 -0.000000004728 -1475.33868013081 -0.000000000306 -1475.33868013082 -0.000000000015 -1475.33868013084 -0.000000000020 -1475.33868013 10 1.469033749682e+03 -8.894272369681e+03 3.228752285742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.853393 -18.849968 -18.826980 -18.822372 -18.810676 -18.808091 -18.803961 -18.803476 -18.780178 -14.224517 -14.124232 -14.053964 -14.050547 -10.072680 -10.072436 -10.053661 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0.792250 0.797435 0.814830 0.826849 0.834228 0.836962 0.844947 0.861739 0.869339 0.874014 0.879320 0.895132 0.902243 0.909387 0.916873 0.936812 0.952254 0.954499 0.973290 0.991600 1.007041 1.010137 1.012685 1.023213 1.043181 1.046043 1.051844 1.067620 1.072598 1.079801 1.092281 1.109177 1.142351 1.155141 1.164654 1.172133 1.185536 1.202996 1.211254 1.238868 1.272084 1.286111 1.306586 1.326743 1.349799 1.365428 1.421300 1.447524 1.478233 1.571942 1.607593 1.620413 1.654998 1.706428 1.730301 1.738390 1.775869 1.837631 22.282526 22.326605 22.344087 22.346030 22.379870 22.427514 22.491679 22.546297 22.573839 22.576083 22.584352 22.594762 22.602745 22.608650 22.633003 31.315935 31.424210 31.463248 31.510372 41.443295 41.474676 41.481098 41.486167 41.490736 41.496039 41.511719 41.522925 41.540945 29.115384 29.115460 29.115985 29.116602 29.116621 29.116883 29.116574 29.116798 29.116964 22.046786 22.043868 22.047846 22.046155 15.957892 15.957913 15.958617 15.958123 15.955276 15.956867 15.953203 15.956880 15.954483 15.957444 15.947946 15.957579 15.954744 15.954592 15.954587 2.490282 2.412586 2.497094 2.462608 2.073752 2.163105 2.804076 2.817620 2.809858 2.814973 2.106066 2.240176 1.851286 1.898249 1.750483 1.566024 1.728642 1.599165 1.921940 1.672785 1.755985 1.679029 1.728052 1.547056 1.847666 1.799709 1.997918 1.745279 1.472976 2.157568 1.492224 1.737790 1.734205 1.885097 1.638964 1.635709 1.561089 1.633210 1.404763 1.873947 1.622584 1.732590 2.030812 1.811367 1.687584 1.373134 1.582787 1.480724 1.276253 1.373202 1.518668 1.532778 1.338553 1.863158 1.515954 1.832538 2.175884 1.703633 1.600262 2.061697 2.074164 2.167089 2.066371 2.197679 2.275905 2.301573 2.134700 2.338347 2.397993 2.435561 1.827448 2.331032 2.251450 2.434166 2.592163 2.470138 2.045148 2.256571 2.264614 2.209744 2.021159 2.102345 2.403996 2.308864 2.021892 2.026708 2.006142 1.990142 2.823764 1.639109 1.857761 2.133433 1.678230 1.955648 1.472640 1.383872 1.618971 1.641622 1.888021 1.677184 1.605889 1.819756 1.951011 1.821160 1.869584 1.680315 1.729737 1.616933 1.525608 1.504206 1.601539 1.473881 1.969491 1.457256 1.569075 1.947572 1.742404 1.968850 1.988782 2.254090 1.970671 1.630987 1.752465 1.633604 1.622049 1.531190 1.391431 1.448440 1.826278 1.741950 1.982567 1.504809 1.685889 1.845558 1.571156 1.859705 2.095118 1.687651 1.548529 1.720095 1.620663 1.777906 2.171490 1.982390 2.277888 1.894754 2.094384 1.992602 1.881210 2.150281 2.147607 1.893694 2.145277 1.993757 2.255510 2.369155 2.348054 2.387096 2.177380 2.077030 2.555760 2.737057 2.146907 2.844414 2.838743 2.263548 2.396563 2.497441 2.416603 2.104446 2.156071 2.001170 2.168689 1.910340 1.927225 2.187744 2.244179 2.239212 2.261258 2.233588 2.318156 2.439724 2.436244 2.376350 2.250137 1.956905 2.592411 2.599700 2.532553 2.566135 2.498455 2.429664 2.399406 2.534462 2.472395 2.542042 2.676122 2.748386 2.766656 2.671461 2.830946 3.224454 3.078627 3.098411 2.765086 2.777245 2.866276 2.660547 2.732546 2.864974 2.739987 2.988155 2.760772 2.912247 2.866029 2.829915 2.915978 2.816446 2.829279 2.995236 2.921270 2.930537 2.713737 2.786161 2.796773 2.832854 2.778263 2.885045 2.779805 2.855806 2.609439 2.899854 2.976019 2.916758 2.996787 2.752807 3.052535 3.133878 2.993406 3.113702 3.139780 3.642593 3.507866 3.856422 3.481146 4.004989 4.151701 4.820357 5.151146 5.151603 5.159988 5.074606 5.303060 5.313084 5.304462 4.933571 57.411318 57.405165 57.405152 57.406106 57.413535 57.401320 57.408664 57.397988 57.387820 57.389019 57.400776 57.400336 57.386767 57.378464 57.392885 80.067822 80.071664 80.058154 80.067354 105.851066 105.846848 105.846060 105.847399 105.844030 105.844082 105.846001 105.843189 105.838633 1.469033749682D+03 PT28114.300S Sat Mar 3 09:25:43 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O O N N N N 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 -0.224019 -0.280727 -0.303394 -0.249428 -0.190271 -0.216369 -0.217119 -0.140052 -0.172337 -0.192053 -0.022959 0.088382 0.032252 -0.132170 -0.119493 -0.174125 -0.072227 -0.379349 0.310021 -0.153864 -0.056627 0.312643 0.348662 -0.165913 0.320119 -0.782231 -0.785957 -0.796299 0.316200 0.329183 0.292694 0.304917 0.247354 0.253352 0.311729 0.259679 0.255998 0.267555 0.262093 0.257313 0.266298 0.254070 0.240354 0.296113 0.00000 -18.80809 -18.80396 -18.80348 -18.78018 -14.22452 -14.12423 -14.05396 -14.05055 -10.07268 -10.07244 -10.05366 -10.04912 -10.02837 -10.02345 -10.01999 -10.01273 -10.00978 -10.00084 -9.98848 -9.98270 -9.94003 -9.93977 -9.91736 -1.12107 -1.05541 -1.04913 -1.02741 -1.01957 -0.99410 -0.97520 -0.97350 -0.96509 -0.95057 -0.88355 -0.86887 -0.78519 -0.77947 -0.75963 -0.72799 -0.71911 -0.70631 -0.69599 -0.66725 -0.63654 -0.62265 -0.60591 -0.57419 -0.56993 -0.55334 -0.53878 -0.52729 -0.51414 -0.49513 -0.49200 -0.48581 -0.47871 -0.47369 -0.47107 -0.46447 -0.46252 -0.45385 -0.44996 -0.44459 -0.44034 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85925 0.94960 0.92701 1.03013 1.13596 1.23242 0.24865 0.35122 0.37317 1.13244 0.85921 0.95266 0.91137 1.20298 1.12910 1.07355 0.41608 0.29711 0.30795 1.13240 0.85927 0.94619 0.92069 1.17652 1.22717 1.01113 0.37360 0.43894 0.21588 1.13243 0.85926 0.95314 0.89629 1.06171 1.22026 1.12633 0.28323 0.42515 0.30414 1.13255 0.85913 0.97845 0.86017 1.06525 1.13352 1.17533 0.38092 0.30049 0.33363 1.13253 0.85915 0.97577 0.86318 1.06151 1.05708 1.26100 0.21502 0.38371 0.42431 1.13254 0.85916 0.97628 0.86015 1.19387 1.03980 1.14349 0.38676 0.28655 0.36451 1.13280 0.85876 0.99711 0.93101 1.19724 1.04604 1.03172 0.34738 0.35353 0.26722 1.13279 0.85879 0.99342 0.93718 1.32560 1.02144 0.92990 0.43036 0.34613 0.21643 1.15929 0.83086 0.83839 0.71785 0.97496 1.08857 1.00517 0.08459 0.36812 0.11959 1.15986 0.83018 0.89785 0.76452 0.95961 0.88113 1.05709 -0.00673 0.25359 0.20976 1.15963 0.83052 0.89424 0.62848 0.99254 0.97461 0.95479 0.17107 0.27107 0.05176 1.16050 0.82952 0.95967 0.78605 0.79587 0.84956 1.03509 0.20283 0.21058 0.16467 1.17442 0.81391 0.74351 0.62089 0.86811 0.95310 0.73859 0.06962 0.17791 -0.00188 1.17442 0.81393 0.74756 0.57566 0.93785 0.89505 0.72856 0.13780 0.06717 -0.02067 1.17445 0.81393 0.74836 0.61640 0.77567 0.82712 0.92970 0.00919 0.07352 0.16224 1.17447 0.81391 0.75181 0.56172 0.73819 0.85743 0.95109 0.00808 0.05320 0.19038 1.17442 0.81409 0.74924 0.62945 0.71504 0.93486 0.93932 0.04232 0.18696 0.17645 1.17422 0.81419 0.75755 0.25693 0.83918 0.88736 0.90012 -0.10417 0.16354 -0.00126 1.17441 0.81418 0.78636 0.43864 0.91814 0.81976 0.83373 0.07755 0.18378 0.12090 1.17428 0.81405 0.76559 0.38590 0.82091 0.88539 0.87740 -0.02507 0.19087 0.11544 1.17472 0.81398 0.81774 0.22578 0.74272 0.78249 0.88924 0.12416 0.07213 0.04543 1.17471 0.81397 0.81696 0.22465 0.84081 0.73047 0.84388 0.05382 0.13773 0.04499 1.17450 0.81373 0.78514 0.23955 0.80824 0.82402 0.92462 0.25486 0.18865 0.13381 1.17473 0.81400 0.81821 0.21805 0.84558 0.80612 0.76059 0.06514 0.08763 0.08101 1.17415 0.81435 0.72754 0.72231 0.92823 0.96394 0.86107 0.19957 0.22187 0.14392 1.17415 0.81433 0.72640 0.72612 0.94055 0.93149 0.88071 0.20816 0.19946 0.15545 1.17415 0.81433 0.72621 0.72706 0.88109 0.92260 0.94977 0.15752 0.20149 0.21092 0.50313 0.17951 0.50290 0.17515 0.50821 0.20998 0.51114 0.17690 0.50748 0.23018 0.51264 0.23083 0.50317 0.18520 0.50035 0.23883 0.50092 0.24151 0.50548 0.23562 0.50194 0.24003 0.50371 0.23728 0.50045 0.24165 0.50449 0.25076 0.50438 0.24964 0.49791 0.21877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O O N N N N 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 -0.239839 -0.282458 -0.301792 -0.261941 -0.219449 -0.233251 -0.243097 -0.162826 -0.192037 -0.187402 -0.006872 0.071294 0.005655 -0.158169 -0.057319 -0.130583 -0.100283 -0.362145 0.312349 -0.167444 -0.004755 0.311613 0.318005 -0.147135 0.328955 -0.756953 -0.756830 -0.765132 0.317351 0.321951 0.281812 0.311968 0.262346 0.256526 0.311622 0.260817 0.257562 0.258907 0.258026 0.259012 0.257897 0.244748 0.245982 0.283316 0.00000 3.50113247e+00 1.52078899e+00 -1.09805636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8990 3.8655 -0.2791 9.7063 -206.4996 -172.8116 -154.2009 -4.7999 -11.0120 -1.2792 -28.6623 5.0258 23.6365 -4.7999 -11.0120 -1.2792 420.4994 28.9797 31.1990 -9.2252 71.2492 -22.6832 88.3110 94.8111 5.9934 36.0755 -11800.5343 -2124.3156 -3121.9637 -630.8500 -509.3264 -363.4881 72.2300 -760.4652 -99.7005 -2136.3806 -2528.8094 -848.5734 -108.3213 -303.5414 -97.3793 0 -1475.3386801 3.414E-9 1.682E-5 -21.3096864,3.7365458,17.5731405,-3.5685906,-8.1871213,-0.9510207 C01 [X(C15H16N4O9)] 3.5011325 1.520789 -0.1098056 @ 0.000023204 -0.000021673 0.000024760 -0.000026551 -0.000040256 0.000039131 0.000007360 -0.000012273 0.000012992 -0.000013364 0.000016530 -0.000008587 -0.000006525 -0.000003235 -0.000010939 0.000014867 0.000001241 0.000004982 0.000003160 -0.000010153 0.000001451 -0.000024892 0.000015404 0.000039297 -0.000005599 -0.000012317 -0.000032262 0.000041338 -0.000023942 0.000013425 0.000012560 0.000026541 0.000001693 0.000032877 0.000012841 -0.000009020 -0.000002135 -0.000008280 -0.000041482 0.000011386 -0.000001396 -0.000041762 -0.000001216 0.000012457 -0.000003431 -0.000034312 0.000024627 -0.000013181 0.000001147 0.000000985 0.000000127 0.000012054 -0.000002030 -0.000009318 -0.000014009 0.000061033 -0.000015454 -0.000031582 0.000012006 -0.000008028 0.000001403 -0.000042795 0.000006379 0.000025735 0.000041572 -0.000002429 -0.000027421 -0.000037273 -0.000019146 0.000000891 0.000008481 0.000037629 -0.000023676 0.000000511 0.000021592 -0.000009323 0.000000570 0.000009170 0.000002217 0.000002378 0.000009735 0.000000403 -0.000015281 -0.000001742 0.000003448 -0.000001261 0.000001738 0.000000872 0.000002201 0.000000456 0.000003023 0.000005917 -0.000001266 -0.000005756 -0.000003120 -0.000002752 -0.000001830 -0.000004788 -0.000001638 -0.000000454 -0.000004787 0.000001482 0.000004939 -0.000004221 -0.000001417 0.000004583 0.000002980 0.000006064 0.000008178 -0.000005295 -0.000004359 0.000002687 -0.000001802 0.000000213 0.000006506 0.000007970 0.000003568 -0.000004013 0.000013642 0.000001040 0.000000835 -0.000001479 0.000001028 0.000008525 -0.000004192 -0.000001298 0.000003386 -0.000003788 -0.000000094 -0.000004925 -0.000004248 -0.000008347 380.18189999999976 AuxInfo=1/0/N:28,27,26,24,18,20,25,23,22,19,17,15,14,21,16,13,11,10,12,7,6,5,8,9,4,3,2,1/E:(23,24)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,17.2,20.1,21.1,22.1,23.1,24.1/rA:44OOOOO1O1O1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;;s2;s3s14;s1s10s14;s1s15;s4s17;s10;s10s11;s11s12s19;s2s5;s3s6;s13s19;s4s7;s22;s23;s25;s14;s15;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266931 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H16N4O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.18189999999976 0 1 AuxInfo=1/0/N:28,27,26,24,18,20,25,23,22,19,17,15,14,21,16,13,11,10,12,7,6,5,8,9,4,3,2,1/E:(23,24)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,17.2,20.1,21.1,22.1,23.1,24.1/rA:44OOOOO1O1O1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;;s2;s3s14;s1s10s14;s1s15;s4s17;s10;s10s11;s11s12s19;s2s5;s3s6;s13s19;s4s7;s22;s23;s25;s14;s15;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26098.inp" -scrdir="/scratch/" chk=000266931-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 000266931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000361 0.000083 0.083519 0.026015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.722923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2721.1476284913 312 736 312 103 103 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.18189999999976 AuxInfo=1/0/N:28,27,26,24,18,20,25,23,22,19,17,15,14,21,16,13,11,10,12,7,6,5,8,9,4,3,2,1/E:(23,24)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,17.2,20.1,21.1,22.1,23.1,24.1/rA:44OOOOO1O1O1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;;s2;s3s14;s1s10s14;s1s15;s4s17;s10;s10s11;s11s12s19;s2s5;s3s6;s13s19;s4s7;s22;s23;s25;s14;s15;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231685 0.000000 3.163263 3.696831 0.000000 3.772612 3.924508 4.065467 0.000000 5.091661 2.332907 3.957002 5.078372 0.000000 4.701520 4.938712 2.332207 3.501862 4.838765 0.000000 4.335851 5.815723 4.641995 2.331956 6.994366 3.769557 0.000000 6.654883 7.987541 7.256194 10.259189 8.779812 9.516795 10.524585 0.000000 6.183555 7.227403 7.565275 9.850002 8.382934 9.863322 10.414899 2.292664 0.000000 2.394451 3.630602 3.541083 5.815078 4.953314 5.770076 6.537418 4.558923 4.188900 0.000000 4.262710 5.693059 4.439904 7.617223 6.463840 6.697663 7.918206 2.822562 3.623392 2.271468 0.000000 5.759758 6.990952 6.736347 9.414335 7.981296 9.037007 9.843251 1.283372 1.297604 3.643635 2.494300 0.000000 4.632832 5.020184 6.858002 7.778451 6.751886 8.887655 8.818228 5.414893 3.483010 3.562032 4.901314 4.132796 0.000000 2.427083 1.482051 2.428947 4.006533 2.730092 4.171474 5.425010 6.929707 6.517720 2.537988 4.418465 6.056209 4.956602 0.000000 2.419305 2.476782 1.487555 2.945629 3.340781 2.736460 4.107773 7.733521 7.599219 3.417323 5.001456 6.989918 6.206974 1.542716 0.000000 1.464610 2.410891 3.181890 4.512653 4.185224 5.107067 5.543655 6.017709 5.399594 1.478648 3.697958 5.036185 3.783006 1.552182 2.460759 0.000000 1.492617 3.159461 2.489599 2.476657 4.679666 3.401792 3.145645 7.817972 7.546504 3.497417 5.194695 7.018221 5.978286 2.439846 1.540161 2.426467 0.000000 2.468478 3.342756 3.819771 1.484489 5.061857 4.094527 2.738550 9.099493 8.550755 4.676453 6.594108 8.192518 6.434588 3.302882 2.573469 3.353910 1.544116 0.000000 3.464296 4.560834 4.933021 7.036963 5.921041 7.178430 7.750289 3.679042 2.842684 1.409087 2.315610 2.548575 2.613264 3.740442 4.786546 2.567068 4.761162 5.791543 0.000000 3.111347 4.534358 3.187873 6.293696 5.393246 5.472184 6.707013 4.120512 4.487093 1.395895 1.345645 3.567714 4.781164 3.177131 3.658708 2.575215 3.903042 5.325293 2.257335 0.000000 4.401295 5.687106 5.307311 7.993929 6.724554 7.607336 8.470475 2.360478 2.338952 2.222489 1.383073 1.458658 3.736272 4.656768 5.534653 3.663417 5.597099 6.816131 1.410449 2.163829 0.000000 4.577029 1.422366 4.261677 4.570656 1.246576 5.191713 6.642804 8.825760 8.143042 4.725436 6.567634 7.890398 6.051334 2.456402 3.248281 3.703419 4.280217 4.390514 5.617438 5.457256 6.633757 0.000000 4.295735 4.772461 1.418629 4.193618 4.668610 1.246763 4.424402 8.388431 8.887576 4.928996 5.587073 7.986632 8.260987 3.702580 2.459712 4.542511 3.287750 4.386403 6.314261 4.429303 6.587805 5.121034 0.000000 3.952936 4.665065 5.931747 7.362195 6.275250 8.068033 8.268842 4.494205 2.900024 2.483433 3.708669 3.223087 1.196957 4.272260 5.473533 3.039638 5.322724 6.037345 1.417045 3.617174 2.592710 5.737309 7.338511 0.000000 4.485479 5.210423 4.449941 1.414714 6.183187 3.333503 1.249523 10.839510 10.643057 6.602375 8.152090 10.101986 8.835499 5.036606 3.719693 5.457915 3.112119 2.456121 7.869140 6.860172 8.681896 5.839707 4.198749 8.332438 0.000000 5.572882 2.410736 5.682573 5.118434 2.472964 6.371022 7.372233 9.957210 9.010426 5.894511 7.862657 8.934323 6.499550 3.778046 4.523792 4.774462 5.307127 5.022212 6.618993 6.791795 7.758690 1.507225 6.473052 6.451626 6.472892 0.000000 5.315422 6.003599 2.404051 5.662149 5.671687 2.473829 5.571262 8.201930 9.080607 5.501810 5.543390 8.030366 9.014766 4.784672 3.779393 5.488049 4.546399 5.784414 6.785070 4.640776 6.745742 6.298881 1.507478 7.980755 5.519629 7.721636 0.000000 5.825246 6.012134 5.169811 2.400229 6.514363 3.447640 2.473658 12.016745 11.907031 7.777596 9.258021 11.320045 10.106827 5.943776 4.586857 6.637030 4.375631 3.771857 9.097655 7.948174 9.876066 6.329289 4.587887 9.597320 1.506185 6.870327 5.827490 0.000000 3.316547 2.126692 2.497190 4.921011 2.397058 4.410101 6.287261 6.576252 6.353126 2.653845 4.115975 5.803759 5.227469 1.102739 2.201183 2.248484 3.371636 4.357327 3.762389 3.001869 4.456454 2.571579 3.748556 4.449216 5.877780 4.019620 4.581223 6.648876 0.000000 3.348211 2.610076 2.121738 2.486884 3.029708 2.377662 4.019408 8.774404 8.606868 4.453113 6.043831 8.026980 7.020502 2.223326 1.101776 3.394519 2.207843 2.670442 5.792034 4.710739 6.578432 2.992527 2.556030 6.381849 3.321871 4.140806 4.010821 3.896753 2.771534 0.000000 2.111105 2.384239 4.218521 4.900798 4.435984 6.019075 6.127629 6.296327 5.268349 2.090519 4.342818 5.174311 2.984886 2.193393 3.301323 1.104063 3.152526 3.660901 2.629403 3.421484 3.962033 3.706070 5.557536 2.540396 5.989228 4.483715 6.563080 7.185750 2.878284 4.067044 0.000000 2.096357 4.221958 2.570239 2.822798 5.529081 3.151982 2.607612 7.969349 7.943749 4.007539 5.323502 7.299623 6.724498 3.341739 2.205623 3.240872 1.101709 2.180505 5.270271 4.100411 5.902769 5.270420 3.033841 5.983923 2.928808 6.346044 4.133786 4.211259 4.122273 2.807852 4.065361 0.000000 2.768924 4.297178 4.605700 2.132911 6.142339 4.825221 2.510373 9.363304 8.770987 5.142201 6.981772 8.458165 6.651526 4.210916 3.515932 3.928214 2.177586 1.102677 6.138329 5.795109 7.145610 5.424907 5.118901 6.314882 2.642958 5.967499 6.428298 4.088674 5.278613 3.717974 4.152153 2.447246 0.000000 2.707280 2.699817 4.287349 2.060412 4.639321 4.784522 3.775524 9.143804 8.359759 4.642875 6.759506 8.137975 5.901547 3.106420 2.858695 3.192286 2.201110 1.100408 5.631847 5.518537 6.802032 3.757162 5.027242 5.661020 3.321299 4.169000 6.450579 4.456418 4.184398 2.890790 3.197001 3.101894 1.815207 0.000000 3.154078 4.546790 2.312683 5.815666 5.162522 4.529788 6.107810 4.987384 5.558048 2.178201 2.170177 4.581559 5.722688 3.076123 3.132929 2.880947 3.529295 5.046342 3.293981 1.086842 3.222885 5.369647 3.425682 4.596337 6.242824 6.791446 3.559416 7.227124 2.887406 4.131137 3.905947 3.560383 5.577448 5.395493 0.000000 6.331162 3.138634 6.392346 6.206380 2.821677 7.239850 8.437484 10.037546 9.019014 6.297043 8.150120 9.019212 6.581014 4.411341 5.355259 5.350548 6.215827 6.042411 6.857273 7.199066 7.954347 2.141619 7.238652 6.606535 7.556815 1.104023 8.383678 7.941784 4.442565 5.054857 4.977110 7.263743 6.974472 5.169883 7.291268 0.000000 6.214126 3.168216 6.025083 5.061392 2.803552 6.312713 7.370454 10.905745 10.051654 6.754049 8.690874 9.917942 7.562901 4.446629 4.887285 5.577084 5.706086 5.277160 7.586284 7.557289 8.695049 2.142882 6.599521 7.489148 6.344294 1.103541 7.883193 6.508022 4.696568 4.267492 5.392900 6.676688 6.237997 4.503866 7.427965 1.776157 0.000000 5.286380 2.435375 5.987522 4.919216 3.343269 6.724500 7.152281 9.975556 8.845937 5.833752 7.953230 8.875386 6.031311 3.916518 4.675995 4.606585 5.147081 4.651068 6.470628 6.885595 7.723873 2.167928 6.855077 6.127633 6.324850 1.098812 8.175038 6.871933 4.391965 4.397718 4.126404 6.221689 5.470410 3.661277 6.975270 1.799147 1.802590 0.000000 5.590177 5.959828 2.596046 6.300371 5.372594 3.235497 6.479125 7.702810 8.663159 5.315774 5.147741 7.589207 8.808282 4.714208 4.026098 5.481412 5.011841 6.321846 6.513098 4.369504 6.367778 6.137463 2.159203 7.746173 6.351169 7.606440 1.102534 6.675746 4.263296 4.317417 6.532625 4.779413 7.048387 6.849595 3.353348 8.141817 7.833745 8.148308 0.000000 6.259172 6.810527 3.343342 6.083867 6.288657 2.643906 5.863675 9.233221 10.170843 6.586252 6.617178 9.106165 10.080670 5.699012 4.587796 6.496089 5.340824 6.431179 7.880583 5.739241 7.837343 6.980755 2.143174 9.062469 5.765785 8.345783 1.099130 5.813377 5.506866 4.610557 7.555055 4.864973 7.060705 7.141247 4.657463 9.027317 8.379872 8.848590 1.804578 0.000000 5.183647 6.445389 2.751060 5.973006 6.431387 3.118437 5.532865 7.740543 8.745639 5.369644 5.163278 7.648504 8.914149 5.117255 4.135156 5.518048 4.584182 5.915357 6.583077 4.380907 6.419774 6.940532 2.151313 7.838123 5.725257 8.375309 1.105044 6.214293 5.001124 4.573813 6.620087 3.986464 6.402681 6.668077 3.314048 9.055855 8.621832 8.725002 1.780736 1.793926 0.000000 6.239521 5.937122 5.721476 2.522932 6.372993 4.119536 3.291264 12.552125 12.288343 8.169962 9.812969 11.782120 10.241532 6.133935 4.940544 6.919092 4.834885 3.991317 9.454993 8.477792 10.337237 6.104204 5.261391 9.832077 2.164220 6.420699 6.580344 1.101064 6.851288 4.110564 7.338152 4.893681 4.384389 4.431986 7.823004 7.488064 5.931293 6.406010 7.332809 6.585862 7.066433 0.000000 6.590443 7.063480 5.991738 3.320242 7.599458 4.156847 2.672734 12.743659 12.702314 8.617321 10.000744 12.088774 10.971919 6.933792 5.530997 7.526693 5.176026 4.578246 9.929078 8.723076 10.659426 7.424529 5.291087 10.453235 2.146500 7.952891 6.383519 1.099888 7.645637 4.921753 8.094320 4.838785 4.685429 5.340504 7.972164 9.028923 7.574137 7.918881 7.318861 6.255891 6.671881 1.809669 0.000000 5.893555 5.917486 4.631729 2.827338 6.076055 2.619332 3.012186 11.728413 11.777371 7.602020 8.923212 11.105357 10.199496 5.708191 4.290462 6.569409 4.401369 4.141437 8.974415 7.625355 9.651833 6.100364 3.841588 9.596527 2.124918 6.797816 4.998898 1.105820 6.258229 3.537274 7.229740 4.205932 4.644030 4.825375 6.811900 7.819027 6.424173 6.967168 5.827389 4.881867 5.504149 1.787791 1.793888 0.000000 C15H16N4O9 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 0 380.18189999999976 AuxInfo=1/0/N:28,27,26,24,18,20,25,23,22,19,17,15,14,21,16,13,11,10,12,7,6,5,8,9,4,3,2,1/E:(23,24)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,17.2,20.1,21.1,22.1,23.1,24.1/rA:44OOOOO1O1O1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;;s2;s3s14;s1s10s14;s1s15;s4s17;s10;s10s11;s11s12s19;s2s5;s3s6;s13s19;s4s7;s22;s23;s25;s14;s15;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2618081 0.1002581 0.0913859 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= 20100 NPrTT= 104832 LenC2= 16427 LenP2D= 50269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.40D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 294 294 294 294 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1474.66436605292 -1474.68802664317 -0.023660590249 -1472.90649705650 1.781529586664 -1474.75087047509 -1.844373418585 -1474.90275879848 -0.151888323396 -1475.13036998366 -0.227611185179 -1475.08932020268 0.041049780980 -1475.32060995592 -0.231289753239 -1475.32817831979 -0.007568363865 -1475.33788492049 -0.009706600707 -1475.33847433769 -0.000589417202 -1475.33863506706 -0.000160729370 -1475.33866114392 -0.000026076858 -1475.33868889897 -0.000027755045 -1475.33867144906 0.000017449905 -1475.33869512700 -0.000023677940 -1475.33869541610 -0.000000289095 -1475.33869538894 0.000000027152 -1475.33869633866 -0.000000949717 -1475.33869641859 -0.000000079932 -1475.33869642439 -0.000000005794 -1475.33869642490 -0.000000000508 -1475.33869642502 -0.000000000120 -1475.33869642499 0.000000000022 -1475.33869642 24 1.469033624397e+03 -8.894272033262e+03 3.228752083948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 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= 690000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 5.39D+02 1.11D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.04D+03 8.96D+00. 132 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 4.93D+00 1.88D-01. 132 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 4.07D-03 7.97D-03. 112 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.38D-06 7.91D-05. 26 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 1.24D-10 1.41D-06. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 2.71D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 669 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.315 0.857 231.638 6.908 -27.360 163.372 430.302 7.043 513.296 17.672 -110.028 319.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8119.400S Sat Mar 3 09:59:45 2018 -18.85339 -18.84997 -18.82696 -18.82239 -18.81067 -18.80809 -18.80398 -18.80347 -18.78015 -14.22452 -14.12424 -14.05396 -14.05056 -10.07269 -10.07244 -10.05367 -10.04909 -10.02838 -10.02345 -10.02000 -10.01274 -10.00979 -10.00085 -9.98849 -9.98270 -9.94004 -9.93977 -9.91736 -1.12107 -1.05541 -1.04914 -1.02739 -1.01957 -0.99410 -0.97520 -0.97351 -0.96509 -0.95055 -0.88355 -0.86888 -0.78519 -0.77947 -0.75963 -0.72800 -0.71911 -0.70632 -0.69599 -0.66725 -0.63654 -0.62266 -0.60591 -0.57419 -0.56993 -0.55335 -0.53878 -0.52729 -0.51414 -0.49513 -0.49201 -0.48581 -0.47871 -0.47370 -0.47107 -0.46447 -0.46252 -0.45385 -0.44996 -0.44458 -0.44033 -0.43689 -0.43648 -0.43115 -0.42360 -0.41561 -0.41014 -0.40030 -0.39442 -0.39155 -0.37934 -0.37165 -0.36973 -0.36285 -0.35713 -0.35494 -0.35096 -0.34505 -0.33934 -0.33582 -0.33510 -0.32713 -0.31445 -0.30738 -0.29276 -0.29011 -0.27568 -0.27512 -0.27204 -0.27022 -0.26575 -0.26393 -0.25876 -0.24700 -0.24565 -0.15225 -0.09653 -0.08812 -0.08692 -0.06415 -0.06374 -0.04453 -0.02899 -0.00528 0.03146 0.03315 0.04459 0.04879 0.05103 0.06056 0.06519 0.07229 0.07959 0.08558 0.08901 0.09162 0.09537 0.10171 0.10516 0.10866 0.11041 0.11866 0.12022 0.12378 0.12905 0.13588 0.13938 0.14244 0.14443 0.14756 0.15163 0.15336 0.15654 0.16597 0.17287 0.17833 0.18373 0.18873 0.19109 0.19884 0.20587 0.21468 0.22016 0.22281 0.22620 0.22709 0.23150 0.23729 0.24292 0.25117 0.25293 0.25732 0.25994 0.26836 0.27020 0.27727 0.28406 0.28884 0.29334 0.30482 0.30819 0.31228 0.32347 0.32764 0.33223 0.34139 0.35135 0.35796 0.36247 0.36471 0.36745 0.37097 0.37994 0.38587 0.39060 0.40039 0.40844 0.41315 0.42716 0.43732 0.44986 0.45693 0.45812 0.46612 0.47049 0.48085 0.48561 0.49859 0.50796 0.51762 0.52435 0.52884 0.53622 0.54009 0.55452 0.55837 0.57899 0.58621 0.59387 0.59971 0.60641 0.61485 0.62105 0.63191 0.64213 0.65661 0.67067 0.67602 0.68948 0.69737 0.70270 0.71445 0.72474 0.73148 0.73569 0.75679 0.76753 0.78376 0.79224 0.79748 0.81480 0.82684 0.83423 0.83696 0.84496 0.86174 0.86933 0.87401 0.87934 0.89514 0.90224 0.90937 0.91687 0.93682 0.95225 0.95450 0.97331 0.99159 1.00700 1.01011 1.01266 1.02319 1.04318 1.04602 1.05184 1.06762 1.07259 1.07979 1.09228 1.10917 1.14234 1.15512 1.16464 1.17215 1.18553 1.20299 1.21122 1.23885 1.27207 1.28610 1.30655 1.32672 1.34979 1.36535 1.42129 1.44747 1.47824 1.57192 1.60762 1.62041 1.65497 1.70645 1.73030 1.73840 1.77584 1.83759 22.28252 22.32660 22.34408 22.34605 22.37987 22.42751 22.49168 22.54629 22.57383 22.57608 22.58435 22.59476 22.60274 22.60864 22.63300 31.31593 31.42420 31.46325 31.51036 41.44330 41.47468 41.48110 41.48617 41.49074 41.49603 41.51174 41.52292 41.54095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O O N N N N 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 -0.239858 -0.282481 -0.301694 -0.262027 -0.219447 -0.233232 -0.243230 -0.162824 -0.192070 -0.187291 -0.006793 0.071277 0.005654 -0.157627 -0.058095 -0.130990 -0.099939 -0.362216 0.312149 -0.167534 -0.004720 0.311652 0.317990 -0.147056 0.329292 -0.757018 -0.756908 -0.765249 0.317295 0.322142 0.281919 0.311995 0.262358 0.256508 0.311653 0.260844 0.257575 0.258920 0.258032 0.259021 0.257922 0.244759 0.246006 0.283335 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 O O O O O O O O O N N N N C C C C C C C C C C C C C C C -0.239858 -0.282481 -0.301694 -0.262027 -0.219447 -0.233232 -0.243230 -0.162824 -0.192070 -0.187291 -0.006793 0.071277 0.005654 0.159668 0.264047 0.150930 0.212056 0.156650 0.312149 0.144119 -0.004720 0.311652 0.317990 -0.147056 0.329292 0.020322 0.018067 0.008852 0.00000 3.56165660e+00 7.53945139e-01 1.15300514e+00 2.71314995e+02 8.57455340e-01 2.31638416e+02 6.90816980e+00 -2.73596473e+01 1.63372128e+02 -56.4361 -4.9028 -3.5489 -0.0006 -0.0004 0.0003 3.3917 15.3079 20.9830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.4270 14.9951 20.6650 23.7178 27.0456 37.6868 39.2531 48.0742 51.1590 56.1083 71.9874 75.7659 81.5966 93.8265 111.6857 116.6570 126.2057 131.7386 133.0545 166.9237 194.8761 206.0851 212.8379 222.6934 259.1661 270.6261 283.7186 291.3491 332.6752 365.9213 387.6655 404.9241 413.4880 438.3984 460.4609 465.6767 499.3136 518.9630 561.9879 566.3988 574.6768 596.2416 605.2456 623.0648 628.2746 631.3207 653.8598 665.9045 713.0295 735.9021 737.7122 755.8310 771.7012 782.8362 817.8286 845.8755 850.7136 859.6549 894.9634 945.4509 960.7259 965.5228 978.3234 987.9006 996.7045 1002.5956 1006.4215 1030.9980 1042.3462 1046.1500 1049.0492 1050.2174 1089.2599 1098.4765 1136.1849 1165.4426 1176.4081 1180.4627 1194.0908 1199.0461 1215.8924 1234.6062 1251.2765 1268.7215 1281.4777 1285.3583 1293.4087 1304.4537 1320.7519 1333.5675 1358.9492 1360.6172 1376.7607 1384.0432 1387.9039 1390.6317 1407.6150 1431.0156 1451.1128 1451.4895 1453.5475 1454.2777 1455.2162 1455.4208 1459.3817 1511.0597 1660.9028 1664.7963 1668.5940 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