Gaussian 09 GINC-KIMIK2030 CBGUSER 000130558 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:14,17,22,20,23,11,10,19,12,18,8,21,7,13,9,16,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,12.3,16.3,17.3,20.1,21.1/rA:44OOO1O1ONCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8s10;s8;s1s9s12;s6;s2s3s9;s1s4;s2;s16;s18;s18;s5s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30469.inp" -scrdir="/scratch/" chk=000130558.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000130558 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 22 22 23 13 16 15 17 15 16 21 44 7 8 14 9 10 24 11 12 25 13 15 26 11 27 28 29 30 13 31 32 33 34 35 36 18 37 38 39 19 20 21 40 22 41 23 23 42 43 1.4256 1.3599 1.3635 1.431 1.2235 1.2212 1.3609 0.9727 1.477 1.4754 1.4606 1.5472 1.5368 1.0968 1.5307 1.5406 1.096 1.538 1.5018 1.1003 1.5292 1.0936 1.0968 1.0965 1.095 1.5383 1.0988 1.0941 1.0987 1.0956 1.0956 1.0946 1.4848 1.094 1.0942 1.0933 1.38 1.38 1.3949 1.0865 1.3947 1.0852 1.395 1.3947 1.0862 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 13 15 21 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 13 13 15 7 7 7 11 11 27 8 8 8 10 10 29 8 8 8 13 13 31 1 1 1 9 9 12 6 6 6 34 34 35 2 2 3 1 1 4 2 2 2 37 37 38 16 16 19 18 18 21 18 18 22 5 5 19 20 20 23 21 21 22 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 17 44 8 14 14 9 10 24 10 24 24 11 12 25 12 25 25 13 15 26 15 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 9 12 33 12 33 33 34 35 36 35 36 36 3 9 9 4 18 18 37 38 39 38 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 22 43 43 115.8883 115.4421 108.9254 102.7548 112.8672 112.8317 105.6776 103.9785 112.3197 113.1183 109.864 111.644 104.5733 106.5094 112.7755 111.7189 112.0901 109.0167 112.2046 109.7562 108.3344 110.7022 109.7774 105.8408 104.8525 114.0092 110.4097 110.971 109.3783 107.192 104.5097 110.7163 112.7735 109.4834 111.8685 107.4897 112.8365 109.4659 106.7376 109.9033 111.5461 106.0846 109.208 109.316 107.7899 111.3217 109.3068 109.8256 110.0074 109.9868 113.9864 106.6131 107.9936 107.9642 126.4157 109.531 124.0533 126.1398 110.5991 123.261 110.2592 110.2227 108.0934 110.7365 108.7414 108.7192 118.9105 118.9053 122.1841 118.901 121.0489 120.0499 118.9131 122.6175 118.4635 120.0129 119.9926 119.9945 120.0015 120.0154 119.9827 120.0058 120.3321 119.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 16 16 16 13 13 17 17 15 15 15 44 44 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 6 6 6 10 10 10 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 12 12 12 25 25 25 6 6 6 11 11 11 25 25 25 7 7 7 15 15 15 26 26 26 7 7 13 13 26 26 7 7 7 27 27 27 28 28 28 8 8 8 31 31 31 32 32 32 1 1 4 4 16 16 20 20 16 16 19 19 18 18 40 40 18 18 41 41 5 5 19 19 20 20 42 42 1 1 1 1 1 2 2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 16 16 15 15 17 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 12 33 4 18 3 9 37 38 39 19 23 9 10 24 9 10 24 11 12 25 11 12 25 34 35 36 34 35 36 13 15 26 13 15 26 13 15 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 13 31 32 13 31 32 13 31 32 1 12 33 1 12 33 1 12 33 2 3 2 3 2 3 8 29 30 8 29 30 8 29 30 1 9 33 1 9 33 1 9 33 19 20 19 20 21 40 21 40 22 41 22 41 5 23 5 23 23 42 23 42 22 43 22 43 21 43 21 43 -179.4434 58.5429 -60.7915 -0.0095 -179.9404 -0.0071 179.9764 61.2296 -61.3304 179.9736 -0.0283 -179.9694 -76.8863 42.4617 163.3302 161.2942 -79.3578 41.5108 -42.5061 75.9088 -164.5508 79.3374 -162.2477 -42.7073 -63.4067 179.4508 58.0488 -179.3537 63.5039 -57.8982 60.434 -176.0404 -60.9171 -52.6835 70.8421 -174.0346 -178.1799 -54.6543 60.4689 -26.0612 -147.6258 91.6452 88.0844 -33.4802 -154.2092 -147.382 91.0535 -29.6756 25.6111 -92.1776 147.3418 -89.1991 153.0121 32.5315 148.104 30.3153 -90.1653 -58.2802 64.4459 178.8485 55.3326 178.0587 -67.5387 179.7664 -57.5074 56.8952 -162.5415 -41.7443 79.7567 74.4645 -164.7384 -43.2373 -42.022 78.7751 -159.7239 177.579 -2.437 -58.0188 121.9652 60.8778 -119.1382 0.3301 118.9601 -121.9945 123.8656 -117.5045 1.5409 -118.0765 0.5534 119.5988 161.4237 40.6899 -80.5084 38.9422 -81.7916 157.0101 -78.4287 160.8376 39.6392 149.9502 -30.0589 -29.9831 150.0078 179.9815 -0.2132 -0.009 179.7962 -179.9806 -0.8757 0.01 179.1148 -179.9404 0.0007 0.2523 -179.8066 -0.0026 179.7857 -179.1449 0.6434 179.9475 0.0043 0.0064 -179.9369 -0.0054 179.9382 -179.7938 0.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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= 16290 NPrTT= 83167 LenC2= 13992 LenP2D= 43993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.69D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00353 0.00479 0.00537 0.00695 0.00884 0.00912 0.01272 0.01800 0.01924 0.02106 0.02157 0.02158 0.02164 0.02186 0.02193 0.02210 0.02239 0.02256 0.02332 0.02343 0.02382 0.02607 0.02979 0.03619 0.04174 0.04235 0.04372 0.04589 0.04811 0.05029 0.05142 0.05272 0.05507 0.05586 0.05700 0.05929 0.05986 0.06560 0.06837 0.06945 0.06955 0.07093 0.07444 0.07650 0.07813 0.08303 0.08481 0.09215 0.09916 0.10235 0.10678 0.11678 0.12267 0.14887 0.15460 0.15920 0.15953 0.16000 0.16001 0.16004 0.16013 0.16021 0.16053 0.16065 0.16488 0.16688 0.17954 0.18375 0.21991 0.23121 0.23605 0.23902 0.24625 0.24915 0.25032 0.25230 0.25790 0.26092 0.26181 0.26552 0.26851 0.26994 0.28493 0.28667 0.29187 0.29600 0.31639 0.32056 0.33720 0.33794 0.33842 0.34032 0.34059 0.34065 0.34109 0.34150 0.34180 0.34203 0.34258 0.34302 0.34332 0.34369 0.34438 0.34515 0.34696 0.35197 0.35223 0.35251 0.35385 0.35787 0.37593 0.40793 0.42640 0.43154 0.43401 0.46495 0.46828 0.47756 0.48715 0.50890 0.52736 0.52827 0.54066 0.90884 0.94537 RFO step: Lambda=-3.76822164D-08. 1 2 0.00123375 0.00000099 0.00000086 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.83263 2.63933 2.63912 2.80488 2.36915 2.37669 2.65440 1.86987 2.82375 2.83605 2.80058 2.97029 2.97042 2.08464 2.97240 2.92623 2.08537 2.91008 2.87246 2.08337 2.96089 2.08549 2.08647 2.08653 2.08660 2.91390 2.08792 2.08684 2.08812 2.08696 2.08670 2.10909 2.82153 2.08453 2.08387 2.07645 2.67951 2.67871 2.66546 2.07391 2.67011 2.06449 2.67576 2.66540 2.06951 2.06748 2.03159 2.01730 1.93568 1.77000 1.98412 1.99301 1.85631 1.84360 1.92592 1.96190 1.89728 1.97474 1.83546 1.87059 1.91943 1.95569 1.96652 1.91228 1.90897 1.93573 1.86002 1.93661 1.92106 1.89995 1.81155 1.95374 1.92160 1.96460 1.93926 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0.00006 0.00008 0.00005 0.00007 0.00009 0.00006 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 -0.00004 -0.00013 -0.00004 -0.00003 -0.00011 -0.00003 -0.00004 -0.00012 -0.00004 -0.00013 -0.00017 -0.00019 -0.00012 -0.00016 -0.00018 -0.00011 -0.00015 -0.00017 -0.00010 -0.00014 -0.00011 -0.00011 -0.00014 -0.00012 -0.00010 -0.00014 -0.00011 -0.00007 0.00003 -0.00003 -0.00006 0.00003 -0.00003 -0.00009 0.00001 -0.00005 -0.00003 -0.00004 -0.00009 -0.00003 -0.00004 -0.00009 -0.00002 -0.00003 -0.00007 -0.00002 -0.00003 -0.00005 -0.00005 -0.00010 -0.00010 0.00014 0.00017 0.00014 0.00026 0.00029 0.00026 0.00022 0.00024 0.00022 0.00001 0.00007 0.00008 -0.00002 0.00003 0.00005 -0.00005 0.00001 0.00003 -0.00030 -0.00028 -0.00035 -0.00034 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00005 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0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00036 0.00034 0.00025 -0.00014 -0.00026 0.00003 -0.00019 -0.00372 -0.00375 -0.00358 -0.00053 -0.00046 0.00000 0.00002 -0.00006 0.00006 0.00008 0.00001 0.00001 0.00007 0.00007 -0.00004 0.00001 0.00001 0.00011 0.00014 0.00010 0.00017 0.00019 0.00016 0.00000 -0.00020 0.00006 0.00000 -0.00020 0.00006 -0.00003 -0.00023 0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00005 0.00006 0.00008 0.00005 -0.00001 0.00000 0.00005 -0.00002 0.00000 0.00005 -0.00006 -0.00005 0.00001 -0.00012 0.00000 -0.00011 -0.00012 0.00000 -0.00010 -0.00010 0.00001 -0.00009 -0.00022 -0.00013 -0.00017 -0.00036 -0.00027 -0.00032 -0.00014 -0.00005 -0.00010 0.00116 0.00094 0.00112 0.00090 0.00084 0.00061 0.00002 -0.00001 -0.00009 0.00004 0.00001 -0.00007 0.00004 0.00001 -0.00007 0.00006 0.00013 0.00020 0.00004 0.00010 0.00017 0.00000 0.00006 0.00014 0.00025 0.00029 0.00013 0.00017 0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00007 0.00000 0.00009 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00006 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00006 2.83258 2.63930 2.63915 2.80480 2.36913 2.37669 2.65440 1.86986 2.82381 2.83610 2.80058 2.97016 2.97037 2.08464 2.97233 2.92630 2.08536 2.91024 2.87238 2.08335 2.96089 2.08548 2.08645 2.08655 2.08659 2.91376 2.08792 2.08686 2.08809 2.08696 2.08670 2.10907 2.82151 2.08452 2.08389 2.07646 2.67948 2.67869 2.66546 2.07390 2.67010 2.06450 2.67573 2.66541 2.06951 2.06748 2.03164 2.01727 1.93567 1.76998 1.98410 1.99297 1.85628 1.84360 1.92587 1.96193 1.89736 1.97470 1.83544 1.87058 1.91942 1.95575 1.96649 1.91230 1.90895 1.93601 1.86014 1.93632 1.92097 1.89998 1.81153 1.95378 1.92159 1.96458 1.93927 1.87388 1.81234 1.93123 1.94768 1.93947 1.96053 1.87368 1.92668 1.89107 1.93440 1.90516 1.90798 1.89805 1.84619 1.92090 1.86578 1.96556 1.92735 1.93351 1.90407 1.90171 2.00261 1.88061 1.88570 1.88556 2.14264 1.93214 2.20784 2.14899 1.95613 2.17806 1.92573 1.92162 1.82852 1.90383 1.94162 1.94180 2.04659 2.13538 2.10122 2.08624 2.06715 2.12979 2.08132 2.08558 2.11628 2.14299 2.03585 2.10435 2.10973 2.09169 2.08177 2.08352 2.07547 2.12420 -2.72030 1.43510 -0.66593 -0.01298 3.13122 -0.00560 -3.11316 1.06260 -1.03977 -3.12922 0.00474 -3.13764 -1.33631 0.75197 2.89200 2.79972 -1.39519 0.74485 -0.75957 1.32445 -2.88121 1.38148 -2.81768 -0.74016 -1.10299 3.13133 1.01515 -3.12255 1.11177 -1.00441 1.09307 -3.04875 -0.98307 -0.91643 1.22493 -2.99257 -3.11644 -0.97508 1.09061 -0.45276 -2.57608 1.62414 1.56441 -0.55891 -2.64187 -2.56128 1.59859 -0.48438 0.47469 -1.60761 2.59040 -1.55162 2.64927 0.56409 2.56535 0.48305 -1.60212 -1.06116 1.02420 3.10545 0.94377 3.02914 -1.17280 3.13992 -1.05791 1.02335 -2.90778 -0.80893 1.36273 1.23424 -2.95010 -0.77844 -0.86974 1.22910 -2.88242 1.61067 -1.49532 -2.54709 0.63011 -0.43072 2.74647 -0.01466 2.06200 -2.12174 2.10143 -2.10509 -0.00565 -2.07939 -0.00273 2.09671 2.85414 0.79888 -1.36940 0.77732 -1.27794 2.83698 -1.29685 2.93107 0.76280 -3.13270 0.01176 0.01155 -3.12718 -3.13997 0.00302 -0.00119 -3.14138 3.13866 -0.00324 0.00003 3.14130 -3.14068 0.00173 -0.00054 -3.14131 0.00061 -3.14083 -3.14066 0.00108 3.14125 -0.00019 -0.00111 3.14064 -0.00008 3.14136 3.14137 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.009879 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495420e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 22 22 23 13 16 15 17 15 16 21 44 7 8 14 9 10 24 11 12 25 13 15 26 11 27 28 29 30 13 31 32 33 34 35 36 18 37 38 39 19 20 21 40 22 41 23 23 42 43 1.499 1.3967 1.3966 1.4843 1.2537 1.2577 1.4047 0.9895 1.4943 1.5008 1.482 1.5718 1.5719 1.1031 1.5729 1.5485 1.1035 1.5399 1.52 1.1025 1.5668 1.1036 1.1041 1.1041 1.1042 1.542 1.1049 1.1043 1.105 1.1044 1.1042 1.1161 1.4931 1.1031 1.1027 1.0988 1.4179 1.4175 1.4105 1.0975 1.413 1.0925 1.4159 1.4105 1.0951 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 13 15 21 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 13 13 15 7 7 7 11 11 27 8 8 8 10 10 29 8 8 8 13 13 31 1 1 1 9 9 12 6 6 6 34 34 35 2 2 3 1 1 4 2 2 2 37 37 38 16 16 19 18 18 21 18 18 22 5 5 19 20 20 23 21 21 22 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 17 44 8 14 14 9 10 24 10 24 24 11 12 25 12 25 25 13 15 26 15 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 9 12 33 12 33 33 34 35 36 35 36 36 3 9 9 4 18 18 37 38 39 38 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 22 43 43 116.4015 115.5828 110.9062 101.4133 113.6816 114.191 106.3585 105.6304 110.3474 112.4086 108.7061 113.1441 105.1642 107.177 109.9751 112.0525 112.6733 109.5658 109.3762 110.909 106.5712 110.9593 110.0688 108.8591 103.7941 111.9412 110.0998 112.5633 111.1114 107.3652 103.8367 110.6541 111.5902 111.1242 112.33 107.3568 110.3967 108.3502 110.8346 109.1493 109.3156 108.7545 105.7866 110.0516 106.8986 112.6167 110.4323 110.7831 109.095 108.9587 114.741 107.7525 108.0433 108.0338 122.7634 110.7062 126.4975 123.1246 112.0795 124.7956 110.3303 110.1047 104.766 109.0807 111.2431 111.2638 117.2571 122.353 120.3896 119.5345 118.438 122.0274 119.25 119.4944 121.2556 122.7862 116.6445 120.5692 120.8804 119.844 119.2757 119.3763 118.9158 121.7079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 16 16 16 13 13 17 17 15 15 15 44 44 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 6 6 6 10 10 10 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 12 12 12 25 25 25 6 6 6 11 11 11 25 25 25 7 7 7 15 15 15 26 26 26 7 7 13 13 26 26 7 7 7 27 27 27 28 28 28 8 8 8 31 31 31 32 32 32 1 1 4 4 16 16 20 20 16 16 19 19 18 18 40 40 18 18 41 41 5 5 19 19 20 20 42 1 1 1 1 1 2 2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 13 16 16 15 15 17 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 12 33 4 18 3 9 37 38 39 19 23 9 10 24 9 10 24 11 12 25 11 12 25 34 35 36 34 35 36 13 15 26 13 15 26 13 15 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 13 31 32 13 31 32 13 31 32 1 12 33 1 12 33 1 12 33 2 3 2 3 2 3 8 29 30 8 29 30 8 29 30 1 9 33 1 9 33 1 9 33 19 20 19 20 21 40 21 40 22 41 22 41 5 23 5 23 23 42 23 42 22 43 22 43 21 43 21 -155.8824 82.2056 -38.1693 -0.7355 179.4203 -0.3225 -178.36 61.0958 -59.3592 -179.0859 0.3023 -179.7469 -76.5646 43.0835 165.7028 160.4088 -79.9431 42.6762 -43.5206 75.8817 -165.0851 79.1558 -161.4419 -42.4087 -63.2027 179.4044 58.158 -178.9186 63.6885 -57.5579 62.6285 -174.6694 -56.3291 -52.5076 70.1945 -171.4652 -178.5567 -55.8546 62.4857 -25.9397 -147.598 93.0581 89.6368 -32.0215 -151.3654 -146.7539 91.5879 -27.756 27.1985 -92.1092 148.4161 -88.9002 151.792 32.3173 146.9872 27.6795 -91.7952 -60.7934 58.6825 177.9354 54.0809 173.5568 -67.1903 179.9098 -60.6143 58.6386 -166.5909 -46.3411 78.0889 70.737 -169.0132 -44.5832 -49.8243 70.4255 -165.1445 92.2181 -85.729 -146.0017 36.0512 -24.7266 157.3263 -0.8414 118.1446 -121.5619 120.4007 -120.6133 -0.3198 -119.1431 -0.1571 120.1365 163.5264 45.7648 -78.4721 44.5352 -73.2264 162.5367 -74.3043 167.9341 43.6972 -179.5048 0.6572 0.6542 -179.1839 -179.909 0.1723 -0.0676 -179.9863 179.8337 -0.1849 0.0007 179.982 -179.9516 0.0994 -0.0359 -179.9849 0.0356 -179.9584 -179.9454 0.0606 179.9842 -0.0079 -0.0638 179.9441 -0.0044 179.9875 179.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1855999999998 AuxInfo=1/0/N:14,17,22,20,23,11,10,19,12,18,8,21,7,13,9,16,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,12.3,16.3,17.3,20.1,21.1/rA:44OOO1O1ONCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8s10;s8;s1s9s12;s6;s2s3s9;s1s4;s2;s16;s18;s18;s5s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.687890 0.000000 4.202596 2.310218 0.000000 2.302026 4.671673 5.891575 0.000000 5.892618 7.878334 9.924605 5.147795 0.000000 4.038070 4.749686 4.196158 5.144473 9.345255 0.000000 3.776311 3.696546 2.746293 5.184631 9.544770 1.477022 0.000000 3.774687 5.069747 4.734386 4.206208 8.755869 1.475372 2.306630 0.000000 2.416710 2.341778 2.410484 4.231648 8.263472 2.410481 1.547183 2.872120 0.000000 4.403967 4.357555 3.028304 5.270185 10.101186 2.374825 1.536755 2.419600 2.573414 0.000000 4.399853 5.190753 4.362499 4.653104 9.611181 2.378318 2.429966 1.530737 3.240556 1.529174 0.000000 2.418608 4.326578 4.700447 2.782417 7.248749 2.417052 2.869730 1.540637 2.540104 3.217304 2.542070 0.000000 1.425645 2.831882 3.478209 2.718740 7.140838 2.905153 2.560778 2.565054 1.537957 3.007935 3.008465 1.538298 0.000000 5.496300 6.020088 5.095305 6.504608 10.672674 1.460617 2.447791 2.445911 3.727313 3.021590 3.026670 3.732522 4.348858 0.000000 3.035437 1.363541 1.223544 4.908209 8.754873 3.748642 2.494006 4.203330 1.501819 3.122530 4.163090 3.849525 2.500760 4.901222 0.000000 1.359871 3.810824 5.372107 1.221189 4.854675 4.978333 4.896832 4.367632 3.679260 5.285873 4.965187 2.853491 2.361069 6.412549 4.265347 0.000000 3.955423 1.430973 2.722063 5.725108 8.578962 6.052255 4.856078 6.386819 3.671967 5.335906 6.312659 5.689771 4.164230 7.242990 2.362920 4.890833 0.000000 2.339796 4.345618 6.298947 2.384295 3.635612 6.195887 6.105125 5.733807 4.740947 6.650796 6.423747 4.206160 3.662732 7.626879 5.141501 1.484798 5.215425 0.000000 3.558218 5.724393 7.638113 2.885705 2.386826 7.119955 7.225204 6.517481 5.955086 7.727798 7.294386 4.983502 4.771719 8.499287 6.480114 2.467863 6.575653 1.380037 0.000000 2.708545 3.835301 6.043394 3.549718 4.150663 6.640832 6.330675 6.439484 4.828399 7.012682 7.073753 4.991959 4.110693 8.075362 4.906536 2.467769 4.460852 1.380003 2.416132 0.000000 4.684482 6.537779 8.624308 4.259641 1.360922 8.327930 8.400608 7.830795 7.052584 8.994567 8.642434 6.299618 6.001090 9.702267 7.457278 3.746875 7.224666 2.389758 1.394897 2.789741 0.000000 4.076584 4.968135 7.249725 4.734584 3.658410 7.922037 7.644707 7.765818 6.130863 8.387967 8.456849 6.306138 5.489970 9.332975 6.139344 3.746675 5.371683 2.389671 2.789861 1.394657 2.416088 0.000000 4.891038 6.220734 8.454889 5.018822 2.386704 8.682495 8.584146 8.380669 7.127387 9.285472 9.156716 6.866622 6.300569 10.077998 7.311556 4.244065 6.708307 2.759267 2.416088 2.415707 1.395038 1.394739 0.000000 4.574446 3.955020 2.635572 6.194265 10.355235 2.148261 1.096799 3.289778 2.179439 2.192703 3.347627 3.917162 3.504729 2.617801 2.695865 5.795813 4.946934 6.897356 8.069659 6.955742 9.172391 8.209334 9.234053 0.000000 4.556638 6.109270 5.818913 4.645283 8.984248 2.151703 3.294940 1.095979 3.912101 3.344554 2.192291 2.162201 3.499345 2.630071 5.285824 4.953896 7.450054 6.275037 6.872706 7.116142 8.188450 8.393632 8.869024 4.178260 0.000000 2.544491 2.558599 3.062609 4.618409 8.048576 2.631421 2.162247 3.369963 1.100261 3.501128 4.084148 2.940525 2.172792 3.869048 2.090006 3.866474 3.905120 4.683411 5.862524 4.643976 6.841723 5.831382 6.828304 2.495480 4.272727 0.000000 4.306293 3.926487 2.540234 5.121463 9.987860 3.307457 2.219256 3.199071 2.712072 1.093574 2.175149 3.610293 3.011594 4.096647 2.779889 5.134552 4.712464 6.464882 7.601493 6.742590 8.840572 8.113728 9.065243 2.787271 4.173492 3.772360 0.000000 5.475368 5.197513 3.496100 6.344014 11.187905 2.894083 2.177159 3.145258 3.478426 1.096756 2.157361 4.199329 4.089211 3.017336 3.880774 6.381029 6.054514 7.740748 8.818292 8.069731 10.083576 9.435745 10.359149 2.382195 3.886572 4.301274 1.762892 0.000000 5.471345 6.226143 5.175284 5.584594 10.531409 2.906077 3.162341 2.175497 4.224868 2.158478 1.096451 3.451088 4.090659 3.034692 5.124678 5.988304 7.310725 7.452260 8.255226 8.148299 9.618318 9.526504 10.188889 3.893875 2.391097 5.007299 2.883244 2.258807 0.000000 4.278444 5.232577 4.628757 4.092955 9.199703 3.300760 3.204970 2.199930 3.626566 2.187385 1.094960 2.646767 2.993367 4.098341 4.379012 4.600224 6.275899 6.083127 6.896476 6.817115 8.265707 8.199413 8.840538 4.179299 2.767304 4.560859 2.328574 2.904462 1.767135 0.000000 2.529519 4.677179 5.329038 3.054064 6.783603 2.687114 3.417417 2.170085 2.967509 4.096981 3.486767 1.098821 2.173626 3.924413 4.360918 2.915965 6.090617 4.013718 4.657495 4.811863 5.892220 6.014830 6.477714 4.337978 2.473667 2.959818 4.577131 5.020769 4.290785 3.707067 0.000000 2.848238 4.992275 5.439112 2.239161 6.948215 3.352247 3.794719 2.131043 3.476901 3.793401 2.801497 1.094051 2.190765 4.534431 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4.917665 1.104235 5.874752 7.105161 7.718286 8.272811 9.448887 8.434247 10.617595 9.734310 10.753743 3.678711 2.481110 4.500511 5.106201 4.112645 3.556489 4.665273 3.965635 4.768007 5.529747 1.783992 0.000000 6.201531 5.909014 5.960206 7.233716 12.149028 2.196922 2.816968 2.826187 4.306061 2.880266 2.872555 4.295622 4.829884 1.116085 5.340628 7.227698 7.116195 8.538966 9.690993 8.830287 10.949585 10.203469 11.188331 2.947804 2.949115 4.618298 3.973001 2.580410 2.565139 3.964838 4.657744 5.018010 5.140863 1.796893 1.796675 0.000000 5.558386 2.134849 2.726263 6.977523 10.246687 6.017105 4.599483 6.722852 4.125861 5.000867 6.428221 6.601186 5.249136 6.812667 2.738772 6.460662 1.103088 7.097188 8.202078 6.947335 9.052951 7.945345 8.945134 4.178104 7.798061 4.472041 4.453640 5.245165 7.218700 6.703467 7.013445 7.367376 5.195460 6.544558 7.834706 6.989411 0.000000 4.779256 2.131749 2.704006 6.220008 8.751842 6.428405 5.150046 6.968249 4.132197 5.716095 6.904823 6.442255 4.965771 7.493751 2.722595 5.520902 1.102738 5.838633 6.885794 5.546011 7.569248 6.386726 7.354275 4.992035 8.043698 4.313351 5.109081 6.253677 7.856843 7.014426 6.729664 7.117024 4.987255 7.322262 8.404541 7.850963 1.796698 0.000000 5.669616 2.059571 3.796008 7.483721 10.164505 6.364868 5.169088 7.258304 4.458494 6.021263 7.339978 6.977257 5.685681 7.177505 3.316125 6.690871 1.098811 7.044116 8.241207 6.535046 8.897535 7.360756 8.509522 4.656771 8.277357 4.354845 5.680061 6.362669 8.187959 7.706841 7.112910 7.841445 5.943038 6.745605 8.093829 7.599766 1.817286 1.817222 0.000000 4.022255 7.383350 6.193354 2.512356 2.764511 7.803558 7.555545 6.971003 6.306718 7.631535 7.260093 5.523999 5.033081 9.246208 6.456040 2.649258 7.995164 2.167270 1.097465 3.442312 2.199046 3.922328 3.461081 8.446393 7.497782 6.594935 7.169533 8.711093 8.219017 6.551824 5.724572 4.986729 4.845457 9.862183 9.531576 9.675453 8.529377 7.346295 8.783281 0.000000 2.421582 4.553983 4.892581 4.027379 5.326026 5.944218 5.674725 5.966993 4.163642 6.606812 6.789323 4.622479 3.830810 7.340184 4.357059 2.771827 5.362321 2.174336 3.445230 1.092480 3.922734 2.189023 3.450905 6.173406 6.660965 3.746577 6.431061 7.615570 7.853225 6.721535 4.258787 4.986461 4.470062 7.519751 7.694580 8.117034 6.281705 4.975210 5.734536 4.332953 0.000000 4.840980 6.645813 7.068066 5.848131 4.566706 8.421942 8.181883 8.424248 6.661741 9.111863 9.271172 7.017829 6.309704 9.783509 6.666427 4.721587 7.118845 3.436148 3.920354 2.176207 3.430026 1.095139 2.167827 8.613127 9.034737 6.185236 8.866497 10.119054 10.334335 9.121470 6.561503 7.224937 6.843479 9.907217 10.065115 10.606629 8.119085 6.526420 7.297052 5.017466 2.524839 0.000000 6.122023 8.541260 8.383348 6.185103 2.592043 10.083199 9.844267 9.760008 8.322559 10.493699 10.453357 8.237989 7.603271 11.516571 8.286043 5.415125 8.911133 3.923470 3.435989 3.455739 2.167943 2.192833 1.094063 10.441489 10.309814 8.079151 10.116882 11.560998 11.505597 10.056364 7.934365 8.119861 7.878780 11.812619 11.763145 12.240942 9.796295 8.141412 9.261771 4.355854 4.369091 2.521153 0.000000 6.206537 9.351273 8.301597 4.919329 0.989493 10.120315 9.883861 9.323959 8.553186 10.019310 9.664104 7.841666 7.367437 11.569184 8.586863 4.919159 9.791169 3.941350 2.535060 4.709377 1.985969 4.421183 3.243600 10.727254 9.794705 8.724572 9.519782 11.096787 10.611726 8.939615 7.906027 7.294021 7.224366 12.148044 11.809061 12.048050 10.399517 8.998497 10.483542 2.407274 5.785817 5.374929 3.564958 0.000000 0.4428351 0.1322988 0.1153072 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= 264 264 264 264 264 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 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= 16290 NPrTT= 83167 LenC2= 13790 LenP2D= 43048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.91D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1089.40937184601 -1089.55724788796 -0.147876041949 -1089.64165686780 -0.084408979838 -1088.95851547321 0.683141394587 -1089.80402001058 -0.845504537373 -1089.86386015709 -0.059840146514 -1089.86710344484 -0.003243287746 -1089.86721213635 -0.000108691511 -1089.86725595643 -0.000043820077 -1089.86726219305 -0.000006236620 -1089.86755251485 -0.000290321805 -1089.86755329012 -0.000000775266 -1089.86755306793 0.000000222195 -1089.86755342736 -0.000000359430 -1089.86755343364 -0.000000006287 -1089.86755343479 -0.000000001147 -1089.86755343497 -0.000000000176 -1089.86755343496 0.000000000003 -1089.86755343 18 1.086472919517e+03 -6.585203107869e+03 2.389751437451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48247296e-01 -2.67358316e-02 1.27897568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010352003 -0.013599019 0.015459965 -0.014753442 0.002374298 0.005634581 0.029496876 -0.033782037 -0.015552642 0.011335811 0.035428886 -0.039227515 -0.029914935 0.005842397 0.005746299 0.003667544 0.005565986 0.021446521 -0.010647566 -0.000250180 0.001615913 -0.016992992 -0.002858631 0.004824836 0.003991416 -0.005084316 0.003959219 0.008338764 -0.008866450 -0.013964450 0.006525575 0.008644760 -0.014937077 0.009613486 0.015791095 -0.004313016 0.029273607 0.016608031 -0.002619291 0.001573513 0.001917689 0.010222824 -0.011764810 0.032773313 0.013305820 -0.034407157 -0.022038134 0.020940391 -0.007438270 -0.022880003 -0.007115758 0.030715768 0.005412961 -0.005007023 -0.008363646 0.010923092 -0.002696907 -0.002560154 -0.028417539 0.008909143 0.012652786 -0.006817606 -0.001198286 -0.003129196 -0.005066768 0.001104904 -0.015188440 -0.009369246 0.006845649 -0.000360428 -0.000863322 0.003835443 0.000957379 0.003361708 0.005106102 -0.002851533 0.006284112 0.003749804 0.000224763 -0.006861887 -0.000941489 0.004244549 -0.004390875 0.000400383 0.002510348 0.005510413 -0.002400942 -0.003479877 0.002633552 -0.004717928 0.000374668 -0.002039480 0.006254861 -0.005003131 -0.001626381 -0.005098469 0.001771842 0.000595861 -0.007412390 0.001937622 -0.004441184 0.003872348 -0.001468238 0.005788891 0.001447273 0.011180289 0.001138322 -0.008530180 0.005457868 -0.005521096 0.000383926 0.004420082 -0.003698132 -0.005298228 -0.005541025 0.002508227 0.001839545 0.004348330 0.006069201 -0.003845150 0.008210072 0.001470876 -0.000229938 -0.002092374 -0.005257664 0.001952770 -0.006040927 0.001471475 0.001122993 -0.000472813 0.015614802 -0.004874835 0.039227515 0.011807341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.90673489251 -1089.90674846896 -0.000013576449 -1089.90674817999 0.000000288963 -1089.90674853752 -0.000000357526 -1089.90674855749 -0.000000019967 -1089.90674856052 -0.000000003035 -1089.90674856085 -0.000000000330 -1089.90674856087 -0.000000000020 -1089.90674856090 -0.000000000032 -1089.90674856 9 1.084715360600e+03 -6.477005974643e+03 2.336914712517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -18.810072 -18.801876 -18.797632 -18.762605 -18.755255 -13.991706 -10.028041 -10.026094 -9.976517 -9.960658 -9.951612 -9.938938 -9.930110 -9.929827 -9.920684 -9.916560 -9.916451 -9.915182 -9.914892 -9.910806 -9.895110 -9.894607 -9.894529 -1.010083 -1.002425 -0.975808 -0.931927 -0.925547 -0.861025 -0.787221 -0.745764 -0.707659 -0.702768 -0.687841 -0.680317 -0.661673 -0.627832 -0.602001 -0.595211 -0.567198 -0.561032 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5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85925 0.94549 0.92546 0.98179 1.22902 1.20619 0.19297 0.43719 0.39695 1.13242 0.85924 0.95391 0.89529 1.25014 0.97017 1.18940 0.47003 0.14659 0.39582 1.13253 0.85914 0.97626 0.85469 1.01773 1.30723 1.05164 0.37403 0.44992 0.21440 1.13252 0.85916 0.97348 0.86227 1.30118 1.03370 1.04304 0.43879 0.32853 0.28717 1.13231 0.85944 0.94859 0.89976 1.13208 1.20680 1.11553 0.39351 0.42026 0.32816 1.15950 0.83073 0.83768 0.77894 0.98838 0.89225 1.10575 0.14793 0.03843 0.27491 1.17443 0.81395 0.73029 0.62093 0.86208 0.86132 0.84276 0.09195 0.09782 0.11181 1.17442 0.81401 0.73106 0.59705 0.86454 0.87005 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-0.372005 0.312144 -0.182488 -0.345120 0.257661 0.233564 0.287384 0.254177 0.230769 0.232203 0.228478 0.228688 0.237282 0.274970 0.230319 0.231079 0.198439 0.238700 0.246325 0.234077 0.264722 0.270745 0.231497 0.255692 0.359059 0.00000 9.81603741e-01 -2.83405074e-01 4.99013165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4950 -0.7203 1.2684 2.8901 -122.4067 -120.8318 -139.1524 0.4041 2.3658 -4.7167 5.0569 6.6318 -11.6888 0.4041 2.3658 -4.7167 95.7640 -78.0487 24.6855 15.3014 11.3879 -3.2970 -36.8112 2.1138 6.2012 32.0433 -9436.9585 -1944.9387 -914.1710 84.7925 -43.4404 -38.6718 40.4730 -73.4065 -22.4334 -1792.2484 -1521.1543 -540.0282 -161.0344 -0.3930 5.2335 0 -1089.9067486 3.428E-9 1.449E-5 3.7597031,4.9305982,-8.6903013,0.3004645,1.7588924,-3.5067439 C01 [X(C17H21N1O5)] 0.9816037 -0.2834051 0.4990132 @ 0.000017800 -0.000006664 0.000035456 -0.000041965 0.000038441 -0.000007169 0.000001478 -0.000004763 0.000004195 -0.000010492 -0.000033578 0.000020577 0.000006468 -0.000007061 -0.000014356 0.000002241 0.000007586 -0.000012244 0.000003800 0.000007347 -0.000016035 0.000011028 0.000003191 0.000020203 0.000016124 -0.000020500 0.000013858 -0.000029771 -0.000016258 0.000023205 0.000005700 0.000000902 -0.000004238 -0.000032530 -0.000052250 -0.000007834 0.000009756 0.000012045 -0.000006237 -0.000005214 0.000008266 -0.000008560 0.000026348 -0.000022783 -0.000002169 -0.000007271 0.000052693 -0.000037792 0.000029009 0.000000280 -0.000017130 -0.000012875 -0.000019895 -0.000005919 0.000006743 -0.000001752 -0.000002878 0.000016356 0.000016615 -0.000027578 -0.000013350 -0.000016025 0.000018436 -0.000000959 -0.000020001 0.000014601 0.000004046 0.000010537 -0.000016785 -0.000004443 0.000004824 0.000000333 -0.000000258 -0.000001614 -0.000007033 -0.000002713 0.000007491 0.000005096 0.000015140 0.000012029 -0.000004584 0.000002149 0.000003143 0.000006331 -0.000003405 0.000009158 -0.000007464 -0.000001388 0.000002648 -0.000001409 -0.000002093 0.000012603 -0.000004484 -0.000006717 0.000012946 -0.000002872 0.000006206 0.000007737 0.000005181 0.000002694 0.000007389 0.000005148 0.000000813 0.000003889 0.000003484 -0.000005208 0.000003422 0.000004040 -0.000003753 0.000008155 0.000001582 -0.000003625 -0.000005726 0.000021847 0.000010542 -0.000000055 0.000004618 0.000000038 -0.000004051 -0.000000618 -0.000003276 -0.000006643 0.000005083 0.000001020 0.000000227 -0.000001386 -0.000000760 -0.000007453 0.000000133 -0.000003431 -0.000006490 0.000003366 298.1855999999998 AuxInfo=1/0/N:14,17,22,20,23,11,10,19,12,18,8,21,7,13,9,16,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,12.3,16.3,17.3,20.1,21.1/rA:44OOO1O1ONCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8s10;s8;s1s9s12;s6;s2s3s9;s1s4;s2;s16;s18;s18;s5s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000130558 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:14,17,22,20,23,11,10,19,12,18,8,21,7,13,9,16,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,12.3,16.3,17.3,20.1,21.1/rA:44OOO1O1ONCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8s10;s8;s1s9s12;s6;s2s3s9;s1s4;s2;s16;s18;s18;s5s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21608.inp" -scrdir="/scratch/" chk=000130558-Freq.chk nprocshared=8 mem=21GB #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 000130558 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000036 0.071384 0.019139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.670828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.4691819826 272 636 272 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 298.1855999999998 AuxInfo=1/0/N:14,17,22,20,23,11,10,19,12,18,8,21,7,13,9,16,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,12.3,16.3,17.3,20.1,21.1/rA:44OOO1O1ONCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8s10;s8;s1s9s12;s6;s2s3s9;s1s4;s2;s16;s18;s18;s5s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.869361 0.000000 3.397167 2.327487 0.000000 2.335016 5.745360 4.369873 0.000000 6.127263 9.137237 8.315019 5.201840 0.000000 4.134085 4.451166 4.637450 5.489592 10.136112 0.000000 3.812783 3.261972 3.307765 5.227038 9.897124 1.494265 0.000000 3.840067 5.229446 4.787626 4.583417 9.461867 1.500774 2.317906 0.000000 2.423699 2.400432 2.479759 4.194627 8.491785 2.454878 1.571809 2.897968 0.000000 4.426847 4.200903 3.364818 5.169042 10.179412 2.443215 1.571876 2.471413 2.612485 0.000000 4.454447 5.385031 4.416064 4.752557 9.909858 2.441604 2.469865 1.572929 3.297602 1.566837 0.000000 2.491892 4.928897 4.397909 3.261579 7.942322 2.454138 2.890754 1.548497 2.564264 3.269037 2.588614 0.000000 1.498963 3.669752 2.945041 2.765700 7.414288 2.918691 2.539315 2.537684 1.539949 2.974065 2.984215 1.541968 0.000000 5.614361 5.449726 5.796067 6.899942 11.596230 1.482002 2.491604 2.504292 3.792828 3.119491 3.115780 3.793331 4.381222 0.000000 2.991984 1.396564 1.253699 4.575923 8.502314 3.814844 2.546850 4.256196 1.520037 3.176911 4.244578 3.895157 2.521224 4.990170 0.000000 1.396673 5.020578 4.089680 1.257693 4.957245 5.260512 4.975517 4.646269 3.686626 5.281462 5.088178 3.191747 2.461591 6.731859 4.050764 0.000000 4.960029 1.484280 2.730834 6.596388 9.556126 5.849963 4.548489 6.580007 3.774890 5.221918 6.528893 6.268451 4.893515 6.770528 2.437968 5.909824 0.000000 2.397449 5.661705 5.041886 2.440144 3.750682 6.471042 6.200881 5.988513 4.772604 6.670269 6.551031 4.483988 3.784145 7.944233 4.964052 1.493091 6.391463 0.000000 3.693510 6.945827 6.070745 2.869265 2.471495 7.691661 7.436712 7.037142 6.064047 7.728705 7.485496 5.529157 4.943659 9.158065 6.185692 2.485774 7.550567 1.417936 0.000000 2.778374 5.382765 5.344356 3.713617 4.233554 6.670829 6.405621 6.480691 4.891108 7.161300 7.218786 5.026448 4.276527 8.108249 5.027325 2.550267 6.079192 1.417514 2.460378 0.000000 4.841177 7.825578 7.165643 4.279007 1.404650 8.887622 8.640098 8.321916 7.198922 9.038482 8.848170 6.792320 6.201652 10.352381 7.240320 3.788016 8.316026 2.443737 1.410502 2.830333 0.000000 4.191156 6.491836 6.568264 4.881086 3.697102 8.029064 7.779237 7.861912 6.252545 8.563938 8.626893 6.393851 5.689464 9.445447 6.289429 3.830247 7.020370 2.441949 2.825234 1.412961 2.440024 0.000000 5.049031 7.636058 7.390252 5.118354 2.400380 9.044016 8.798220 8.691791 7.287813 9.416113 9.362094 7.170421 6.522541 10.488927 7.293369 4.321734 8.087705 2.829630 2.454769 2.455938 1.415949 1.410471 0.000000 4.598253 3.011390 3.607930 6.197329 10.681804 2.143847 1.103143 3.303430 2.190822 2.247398 3.403811 3.933082 3.489071 2.638920 2.744791 5.841699 4.196805 6.961840 8.249951 7.003104 9.387750 8.324147 9.428814 0.000000 4.647963 6.261696 5.886900 5.209334 9.958096 2.145141 3.298609 1.103532 3.937685 3.403044 2.242786 2.181777 3.493567 2.647303 5.341082 5.341276 7.641950 6.629523 7.603939 7.137051 8.866710 8.473907 9.260960 4.175939 0.000000 2.576088 2.436586 3.304525 4.711409 8.551115 2.610564 2.162056 3.332129 1.102472 3.527449 4.102220 2.901217 2.179918 3.873430 2.146936 3.967081 3.907980 4.811002 6.191579 4.638302 7.196820 5.926272 7.092622 2.491179 4.220936 0.000000 4.258256 3.951240 2.579708 4.787300 9.706880 3.362000 2.232729 3.247561 2.703919 1.103595 2.236036 3.645120 2.943454 4.192415 2.782703 4.962431 4.756250 6.327695 7.307162 6.894730 8.612789 8.270274 9.046554 2.824928 4.242461 3.765863 0.000000 5.502049 4.742619 4.075687 6.247308 11.265683 2.974213 2.209686 3.225607 3.512340 1.104114 2.218164 4.269346 4.062345 3.139994 3.916964 6.380391 5.634185 7.760003 8.820712 8.213540 10.127287 9.609166 10.488536 2.435213 3.978575 4.328778 1.778858 0.000000 5.535183 6.292894 5.380469 5.727561 10.897641 2.970135 3.216811 2.217753 4.293628 2.218350 1.104145 3.494503 4.073217 3.131907 5.223778 6.139103 7.409298 7.605279 8.498842 8.288675 9.870796 9.693304 10.415230 3.971654 2.437720 5.033705 2.978592 2.362445 0.000000 4.306275 5.753126 4.386574 4.071999 9.270875 3.363278 3.252808 2.229681 3.682714 2.233570 1.104179 2.679580 2.962816 4.190171 4.466384 4.644803 6.801964 6.136749 6.909872 6.990534 8.306614 8.374552 8.963785 4.248102 2.817558 4.578535 2.409818 2.973911 1.779259 0.000000 2.612528 5.128986 5.034564 3.776761 7.898914 2.658198 3.368258 2.166996 2.913219 4.111152 3.528198 1.104881 2.171671 3.926615 4.327673 3.420790 6.538085 4.447920 5.565072 4.749917 6.698147 6.043991 6.910873 4.265550 2.499029 2.821514 4.569471 5.052625 4.336173 3.750607 0.000000 2.852542 5.807545 4.942156 2.764326 7.507074 3.429964 3.847705 2.198577 3.500211 3.888013 2.904155 1.104307 2.173395 4.649523 4.664081 3.050419 7.063062 4.365058 5.174321 5.163542 6.485133 6.477136 7.054606 4.929018 2.523749 3.921001 4.129634 4.884299 3.711868 2.606723 1.795782 0.000000 2.104946 4.008945 2.589918 2.440963 7.389706 3.555447 2.936959 2.948540 2.186437 2.798016 2.819673 2.192673 1.104985 4.917619 2.662975 2.561755 5.013657 3.993496 4.951853 4.735782 6.286142 6.119878 6.790036 3.892831 3.915049 3.086390 2.434352 3.881113 3.905114 2.474380 3.080206 2.425578 0.000000 6.036069 5.228081 5.973917 7.579518 12.102323 2.118206 2.764876 3.444293 4.012984 3.664378 4.025182 4.553083 4.914509 1.104371 5.052081 7.269614 6.490847 8.387495 9.675917 8.386280 10.806010 9.679400 10.815616 2.466642 3.688739 3.912555 4.663160 3.556641 4.100422 5.102393 4.565500 5.511215 5.519571 0.000000 6.053235 6.341418 6.706393 7.258085 11.837451 2.116367 3.432121 2.779929 4.547955 4.031176 3.665306 4.020273 4.917665 1.104235 5.874753 7.105162 7.718287 8.272811 9.448887 8.434247 10.617596 9.734310 10.753743 3.678711 2.481110 4.500511 5.106201 4.112645 3.556488 4.665272 3.965636 4.768008 5.529747 1.783993 0.000000 6.201532 5.909014 5.960207 7.233716 12.149028 2.196922 2.816969 2.826187 4.306061 2.880266 2.872556 4.295623 4.829884 1.116085 5.340629 7.227699 7.116196 8.538966 9.690993 8.830287 10.949586 10.203469 11.188332 2.947804 2.949115 4.618298 3.973001 2.580411 2.565139 3.964837 4.657744 5.018010 5.140864 1.796894 1.796675 0.000000 5.558386 2.134849 2.726263 6.977522 10.246687 6.017105 4.599482 6.722852 4.125860 5.000867 6.428221 6.601185 5.249136 6.812667 2.738772 6.460661 1.103087 7.097188 8.202078 6.947335 9.052951 7.945345 8.945134 4.178103 7.798060 4.472041 4.453640 5.245165 7.218700 6.703467 7.013444 7.367376 5.195460 6.544558 7.834706 6.989412 0.000000 4.779257 2.131750 2.704006 6.220007 8.751841 6.428405 5.150046 6.968250 4.132197 5.716096 6.904824 6.442255 4.965771 7.493752 2.722596 5.520903 1.102738 5.838633 6.885794 5.546011 7.569249 6.386726 7.354276 4.992036 8.043699 4.313351 5.109081 6.253678 7.856843 7.014426 6.729664 7.117024 4.987255 7.322262 8.404542 7.850964 1.796698 0.000000 5.669617 2.059571 3.796008 7.483721 10.164504 6.364867 5.169088 7.258304 4.458493 6.021264 7.339979 6.977257 5.685680 7.177506 3.316125 6.690870 1.098811 7.044116 8.241207 6.535046 8.897535 7.360755 8.509522 4.656772 8.277357 4.354845 5.680062 6.362669 8.187959 7.706841 7.112909 7.841445 5.943037 6.745605 8.093830 7.599767 1.817286 1.817222 0.000000 4.022254 7.383350 6.193353 2.512356 2.764511 7.803558 7.555544 6.971004 6.306719 7.631535 7.260092 5.523999 5.033081 9.246208 6.456039 2.649257 7.995164 2.167270 1.097465 3.442312 2.199047 3.922328 3.461081 8.446393 7.497782 6.594935 7.169533 8.711093 8.219016 6.551824 5.724571 4.986729 4.845456 9.862182 9.531576 9.675453 8.529376 7.346296 8.783281 0.000000 2.421582 4.553983 4.892582 4.027379 5.326025 5.944218 5.674725 5.966993 4.163642 6.606812 6.789324 4.622479 3.830810 7.340185 4.357059 2.771826 5.362322 2.174335 3.445229 1.092480 3.922734 2.189023 3.450905 6.173407 6.660965 3.746578 6.431061 7.615570 7.853224 6.721535 4.258787 4.986461 4.470061 7.519752 7.694580 8.117035 6.281705 4.975211 5.734536 4.332953 0.000000 4.840979 6.645813 7.068066 5.848130 4.566705 8.421942 8.181882 8.424248 6.661741 9.111863 9.271172 7.017828 6.309703 9.783509 6.666426 4.721586 7.118845 3.436148 3.920354 2.176207 3.430026 1.095139 2.167827 8.613127 9.034737 6.185236 8.866496 10.119053 10.334334 9.121469 6.561502 7.224937 6.843478 9.907217 10.065115 10.606629 8.119084 6.526420 7.297051 5.017466 2.524838 0.000000 6.122023 8.541260 8.383349 6.185104 2.592042 10.083199 9.844267 9.760008 8.322560 10.493700 10.453357 8.237989 7.603272 11.516571 8.286043 5.415125 8.911133 3.923471 3.435990 3.455740 2.167943 2.192834 1.094063 10.441490 10.309814 8.079151 10.116882 11.560998 11.505597 10.056364 7.934364 8.119861 7.878780 11.812619 11.763145 12.240942 9.796296 8.141413 9.261771 4.355854 4.369091 2.521153 0.000000 6.206537 9.351273 8.301597 4.919330 0.989493 10.120315 9.883861 9.323960 8.553186 10.019311 9.664104 7.841667 7.367437 11.569185 8.586863 4.919160 9.791170 3.941351 2.535060 4.709378 1.985969 4.421183 3.243600 10.727254 9.794706 8.724572 9.519782 11.096787 10.611726 8.939616 7.906027 7.294021 7.224366 12.148044 11.809062 12.048051 10.399517 8.998498 10.483542 2.407275 5.785816 5.374929 3.564958 0.000000 C17H21NO5 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 0 298.1855999999998 AuxInfo=1/0/N:14,17,22,20,23,11,10,19,12,18,8,21,7,13,9,16,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,12.3,16.3,17.3,20.1,21.1/rA:44OOO1O1ONCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8s10;s8;s1s9s12;s6;s2s3s9;s1s4;s2;s16;s18;s18;s5s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4428351 0.1322988 0.1153072 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= 16290 NPrTT= 83167 LenC2= 13790 LenP2D= 43048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.91D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1089.47586871770 -1089.60340449706 -0.127535779364 -1089.65480055114 -0.051396054075 -1089.11371168584 0.541088865303 -1089.86701112396 -0.753299438128 -1089.90139279646 -0.034381672494 -1089.90601426032 -0.004621463866 -1089.90645593713 -0.000441676812 -1089.90650638045 -0.000050443314 -1089.90651437934 -0.000007998895 -1089.90674875154 -0.000234372196 -1089.90674929944 -0.000000547895 -1089.90674922591 0.000000073529 -1089.90674954397 -0.000000318063 -1089.90674954957 -0.000000005604 -1089.90674955036 -0.000000000786 -1089.90674955064 -0.000000000276 -1089.90674955059 0.000000000041 -1089.90674955 18 1.084715436640e+03 -6.477006222642e+03 2.336914854468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680678. IVT= 244850 IEndB= 244850 NGot= 2818572288 MDV= 2129064683 LenX= 2129064683 LenY= 2128990258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448828. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.73D+02 1.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.08D+02 3.64D+00. 132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.01D-01 5.96D-02. 132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.46D-04 1.14D-03. 88 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.88D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.52D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.15D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 627 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.758 9.441 183.664 -4.020 25.627 167.399 404.596 6.852 309.234 -14.260 91.191 351.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3599.900S 2017-07-17T09:50:52.000+02:00 -18.81007 -18.80188 -18.79763 -18.76260 -18.75526 -13.99171 -10.02804 -10.02610 -9.97651 -9.96066 -9.95161 -9.93894 -9.93011 -9.92982 -9.92068 -9.91656 -9.91645 -9.91518 -9.91489 -9.91080 -9.89511 -9.89461 -9.89453 -1.01008 -1.00243 -0.97581 -0.93193 -0.92555 -0.86103 -0.78722 -0.74576 -0.70766 -0.70277 -0.68784 -0.68032 -0.66167 -0.62783 -0.60200 -0.59521 -0.56720 -0.56103 -0.52564 -0.51529 -0.50735 -0.50061 -0.48318 -0.46512 -0.45227 -0.43958 -0.43347 -0.42629 -0.42011 -0.41926 -0.41245 -0.40521 -0.39372 -0.39017 -0.38964 -0.38555 -0.37180 -0.36842 -0.36244 -0.35999 -0.35757 -0.35485 -0.34364 -0.34104 -0.32720 -0.32309 -0.31414 -0.31071 -0.30720 -0.29967 -0.29734 -0.29532 -0.28998 -0.28015 -0.27683 -0.25941 -0.25047 -0.23666 -0.22941 -0.22609 -0.20575 -0.17251 -0.08487 -0.04989 -0.03664 0.00862 0.02983 0.03695 0.04388 0.07733 0.08524 0.09191 0.09378 0.09851 0.10173 0.10665 0.10821 0.11845 0.12407 0.13282 0.13521 0.13750 0.14654 0.14801 0.15090 0.15464 0.15609 0.16234 0.16491 0.17032 0.17109 0.17680 0.18062 0.18789 0.19307 0.19458 0.20342 0.20893 0.21145 0.21700 0.22167 0.22904 0.23218 0.24503 0.24637 0.25110 0.25472 0.26213 0.26571 0.27032 0.27825 0.28140 0.28693 0.28974 0.29361 0.30292 0.31044 0.31146 0.32066 0.32959 0.33323 0.33971 0.34397 0.35477 0.35837 0.35935 0.36425 0.37368 0.37742 0.38393 0.38664 0.39123 0.40050 0.40172 0.40831 0.41147 0.42513 0.42918 0.43328 0.43540 0.45432 0.45525 0.45788 0.46916 0.47413 0.48317 0.48917 0.49676 0.50366 0.51101 0.52609 0.53425 0.54458 0.54663 0.54856 0.55567 0.59474 0.60433 0.61307 0.62709 0.63345 0.64937 0.67000 0.68634 0.69812 0.69931 0.71322 0.72498 0.73334 0.74969 0.75612 0.77937 0.78441 0.80445 0.81314 0.83899 0.85376 0.86133 0.86825 0.87783 0.88816 0.89575 0.92688 0.93742 0.94382 0.95385 0.96349 0.97718 0.98051 0.99205 1.00505 1.02819 1.04277 1.04820 1.04948 1.06243 1.06834 1.08159 1.09056 1.09243 1.09826 1.10908 1.11862 1.15193 1.15764 1.17722 1.18743 1.21054 1.21710 1.23012 1.25057 1.26739 1.28424 1.29873 1.30483 1.36744 1.42823 1.46276 1.52067 1.54499 1.55170 1.68140 1.70411 1.71776 1.77343 1.83670 22.27448 22.40739 22.48517 22.50522 22.52027 22.53735 22.57866 22.60069 22.60480 22.60744 22.62945 22.65565 22.68328 22.68509 22.69207 22.70403 22.76880 31.55308 41.50558 41.51200 41.54582 41.56314 41.58092 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.306641 -0.263040 -0.237615 -0.259820 -0.436461 -0.054488 -0.207295 -0.136496 -0.231197 -0.500074 -0.485938 -0.485025 -0.014563 -0.648363 0.194587 0.207416 -0.507031 0.251220 -0.517520 -0.372060 0.312160 -0.182494 -0.345106 0.257650 0.233574 0.287385 0.254198 0.230807 0.232192 0.228459 0.228681 0.237264 0.274966 0.230330 0.231087 0.198457 0.238685 0.246314 0.234072 0.264727 0.270756 0.231497 0.255685 0.359058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N C C C C C C C C C C C C C C C C C -0.306641 -0.263040 -0.237615 -0.259820 -0.077403 -0.054488 0.050355 0.097077 0.056188 -0.015069 -0.025287 -0.019080 0.260403 0.011511 0.194587 0.207416 0.212041 0.251220 -0.252794 -0.101304 0.312160 0.049003 -0.089421 0.00000 -1.00860456e+00 2.64796437e-01 4.53270627e-01 2.62757862e+02 9.44085045e+00 1.83663610e+02 -4.01992601e+00 2.56273300e+01 1.67399038e+02 -6.0572 0.0005 0.0008 0.0009 1.2739 8.3444 22.1134 23.3575 31.9213 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 22.0797 23.1909 31.9014 47.3830 63.0084 84.4072 85.3782 103.9670 122.4865 151.2204 162.3471 185.2868 191.3097 205.2679 220.3651 225.2368 231.4167 253.1617 266.1989 313.8052 335.9975 359.0822 377.9819 389.9623 404.1232 421.9866 440.4288 457.4484 488.2221 512.9045 530.4244 536.3535 592.5636 658.4214 666.4381 676.9380 697.2298 716.2141 727.4067 743.8462 765.2117 785.4732 803.2286 809.9560 840.6940 850.5410 857.9304 885.3858 896.4648 914.8676 918.6801 951.9206 965.6518 971.3797 984.9656 986.6038 989.6247 998.2981 1042.3913 1048.4992 1059.8597 1074.7996 1078.3516 1103.3008 1113.3288 1119.8316 1124.6562 1128.0698 1143.3412 1149.0154 1154.8157 1167.8037 1182.2993 1193.4592 1197.7335 1214.4557 1231.4330 1233.0125 1262.7324 1275.5459 1280.2130 1290.3759 1299.2425 1304.6529 1312.3020 1315.2147 1343.5582 1357.8623 1371.7685 1403.5186 1422.3355 1429.8018 1437.8399 1451.9086 1458.9498 1463.9663 1466.7792 1473.2079 1484.6421 1486.1729 1493.6411 1598.1024 1609.8872 1619.7927 1633.9109 2891.0022 3005.1628 3008.5709 3013.3652 3020.7129 3028.2688 3037.4414 3047.1105 3057.1767 3063.4508 3069.2969 3081.0171 3082.6131 3086.9407 3107.1727 3129.2234 3143.8229 3150.4273 3172.2401 3186.8280 3581.5916 4.6085 5.1695 5.4621 4.3734 7.1665 4.1647 1.1984 3.7797 4.2950 5.2270 4.4668 2.3309 4.1179 1.3367 2.5421 4.1001 5.1474 6.4500 2.4924 3.7253 4.3844 2.5416 1.1267 5.8375 4.5831 3.3130 3.3348 3.9821 5.1960 3.8786 5.6081 4.9791 3.9897 6.4211 5.7999 2.7567 5.0592 4.1306 3.4894 4.6864 7.3810 2.3981 2.7155 1.5094 2.8504 2.3148 3.9434 3.8381 1.5433 4.0814 1.4160 3.5617 2.6835 2.7799 6.0864 1.3469 2.5325 2.8252 1.9471 2.4398 1.9018 1.7280 2.4105 1.7990 1.2707 1.8424 2.1744 1.7562 1.4601 1.4472 1.5820 1.1431 1.7470 1.6883 1.9381 1.5365 1.2820 1.4104 1.3762 2.4103 1.4632 1.4548 1.5816 1.3285 1.4439 1.4032 1.5128 1.4280 1.5860 8.4860 1.1943 1.1644 3.2053 1.0500 1.0893 1.0505 1.0544 1.0667 1.0564 2.6222 1.0897 8.1400 6.6680 8.3020 9.1281 1.0527 1.0295 1.0599 1.0602 1.0631 1.0768 1.0850 1.0868 1.0886 1.1025 1.0866 1.1034 1.1006 1.1039 1.1044 1.0919 1.0880 1.1049 1.0941 1.0966 1.0660 0.0013 0.0016 0.0033 0.0058 0.0168 0.0175 0.0051 0.0241 0.0380 0.0704 0.0694 0.0471 0.0888 0.0332 0.0727 0.1226 0.1624 0.2436 0.1041 0.2161 0.2916 0.1931 0.0948 0.5230 0.4410 0.3476 0.3811 0.4910 0.7297 0.6012 0.9296 0.8439 0.8254 1.6401 1.5177 0.7443 1.4491 1.2484 1.0878 1.5278 2.5464 0.8717 1.0323 0.5834 1.1869 0.9866 1.7101 1.7727 0.7307 2.0127 0.7041 1.9015 1.4743 1.5455 3.4790 0.7724 1.4613 1.6589 1.2465 1.5803 1.2587 1.1761 1.6515 1.2902 0.9280 1.3612 1.6204 1.3167 1.1245 1.1257 1.2430 0.9185 1.4388 1.4168 1.6381 1.3352 1.1454 1.2634 1.2929 2.3105 1.4129 1.4272 1.5730 1.3323 1.4651 1.4301 1.6090 1.5513 1.7583 9.8490 1.4235 1.4025 3.9043 1.3042 1.3661 1.3265 1.3366 1.3640 1.3719 3.4123 1.4324 12.2485 10.1820 12.8337 14.3578 5.1838 5.4780 5.6526 5.6718 5.7152 5.8182 5.8981 5.9455 5.9944 6.0963 6.0310 6.1710 6.1622 6.1978 6.2824 6.2995 6.3359 6.4609 6.4871 6.5619 8.0569 0.2303 0.4497 1.5068 1.3011 0.6622 0.7802 0.3034 0.0116 1.9178 0.8091 2.0188 2.6381 3.1206 2.1521 5.2091 0.8093 4.1056 6.1382 7.3675 19.9497 2.8422 1.4850 146.8715 4.4078 4.0032 9.4893 0.7839 19.2713 3.1982 3.2998 3.3503 8.7888 6.8160 3.8928 1.1050 8.3818 10.0850 6.6684 48.5999 3.7547 5.8350 6.4615 4.1612 24.5129 7.7197 1.8405 7.1033 73.2009 22.9270 8.4710 1.9335 104.6420 23.4978 17.8106 11.1245 0.9051 28.9985 33.5450 22.2457 101.1418 10.9765 123.5362 146.2526 4.2222 1.4208 54.9568 170.8577 16.6246 128.8387 12.5194 35.5999 59.0301 51.1861 92.4265 98.6116 9.0185 6.1961 36.0933 5.3082 246.2912 22.3245 12.5343 53.2881 2.0143 1.5864 24.7128 5.3339 7.8806 21.3490 23.0923 21.7179 4.9980 124.5489 13.7085 6.6680 9.7708 11.8570 12.3305 1.3489 2.5203 32.3728 121.8407 45.0297 44.9524 148.9326 112.1586 33.8983 16.4894 9.6262 37.7803 47.8013 4.8162 51.2701 15.8504 5.2964 3.4366 20.3468 30.2045 44.6882 25.1552 7.6317 10.1615 15.6136 7.2887 5.0007 41.6512 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 -0.03 0.09 -0.02 0.09 -0.08 0.04 0.03 0.00 -0.08 0.05 0.00 -0.15 0.14 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