Gaussian 09 GINC-KIMIK2025 CBGUSER 000185341 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,17,18,14,15,21,20,16,12,6,22,10,13,11,8,5,9,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:44OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s4s7;s9;s3s12;s10;s10;s11s13;s14;s15;s17s18;s3;s20;s21;s22;s22;s5;s6;s6;s12;s14;s15;s16;s17;s18;s19;s20;s20;s4;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7042.inp" -scrdir="/scratch/" chk=000185341.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 000185341 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 5 9 8 13 20 11 37 6 10 25 8 26 27 8 9 11 12 14 15 16 13 28 16 17 29 18 30 31 19 32 19 33 34 21 35 36 22 38 23 24 39 40 41 42 43 44 1.4786 1.3603 1.2093 1.3574 1.4728 1.357 0.9944 1.5202 1.5094 1.1158 1.525 1.1102 1.1119 1.4631 1.4201 1.4135 1.3959 1.4029 1.4008 1.4031 1.4073 1.0867 1.4059 1.397 1.0887 1.398 1.0918 1.0787 1.3994 1.0889 1.3981 1.089 1.0887 1.4902 1.105 1.1051 1.3415 1.0938 1.4956 1.4973 1.0993 1.0993 1.0985 1.099 1.0991 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 11 1 1 1 6 6 10 5 5 5 8 8 26 8 8 9 2 2 6 1 1 7 5 5 14 4 4 7 9 9 13 3 3 12 10 10 17 10 10 18 11 11 13 14 14 19 15 15 19 17 17 18 3 3 3 21 21 35 20 20 22 21 21 23 22 22 22 39 39 40 22 22 22 42 42 43 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 20 37 6 10 25 10 25 25 8 26 27 26 27 27 9 11 11 6 7 7 7 12 12 14 15 15 7 16 16 13 28 28 12 16 16 17 29 29 18 30 30 13 31 31 19 32 32 19 33 33 18 34 34 21 35 36 35 36 36 22 38 38 23 24 24 39 40 41 40 41 41 42 43 44 43 44 44 117.8358 118.8656 112.7455 111.3359 104.3564 104.1228 112.467 111.8174 112.1804 112.1579 110.5471 111.1485 109.9045 108.1515 104.6412 121.0361 122.6761 116.2463 120.4474 125.8532 113.6724 122.8783 114.2568 122.8642 119.0294 120.8803 120.0873 115.9612 120.94 123.0929 118.0404 121.1638 120.792 113.0281 124.9343 122.0364 119.7642 120.4195 119.8162 119.8702 119.6022 120.5221 117.6787 120.546 121.7754 120.1882 119.8476 119.964 120.1179 119.8135 120.0686 119.9708 119.9771 120.052 103.1344 107.9815 107.9854 113.0134 113.0042 111.1687 124.1236 113.7352 122.1412 121.4609 122.5737 115.9654 111.1621 111.157 112.9029 107.3546 106.9895 106.9824 111.3733 111.3636 112.7606 107.4985 106.7696 106.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 20 20 13 13 13 37 37 1 1 1 10 10 10 25 25 25 1 1 6 6 25 25 5 5 26 26 27 27 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 5 5 15 15 5 5 14 14 4 4 7 7 9 9 28 28 3 3 12 12 10 10 29 29 10 10 30 30 14 14 32 32 15 15 33 33 3 3 35 35 36 36 20 20 38 38 21 21 21 24 24 24 21 21 21 23 23 23 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 5 5 5 9 9 13 13 20 20 20 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 10 25 7 12 12 16 21 35 36 7 16 8 26 27 8 26 27 8 26 27 14 15 14 15 14 15 2 7 2 7 2 7 2 6 2 6 1 12 1 12 4 16 4 16 13 28 13 28 17 29 17 29 18 30 18 30 13 31 13 31 3 16 3 16 11 31 11 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 22 38 22 38 22 38 23 24 23 24 39 40 41 39 40 41 42 43 44 42 43 44 40.3509 161.916 -80.2937 -11.6351 168.6456 -179.4149 0.1896 179.9535 -60.1922 60.1079 -179.3249 -0.1816 -53.3854 -176.4249 67.8262 -170.1029 66.8576 -48.8913 62.625 -60.4145 -176.1634 149.2882 -31.3364 -89.8978 89.4776 37.1809 -143.4437 -143.2666 38.5147 -19.8656 161.9158 93.8134 -84.4053 171.7373 -10.1574 -10.6919 167.4134 -4.3447 175.3506 177.935 -2.3697 3.254 -175.8689 -179.0667 1.8104 -178.9917 0.3076 1.2889 -179.4117 179.0382 -0.897 -0.3423 179.7225 -179.3333 1.5213 0.0355 -179.1099 -179.2878 0.6768 -0.2073 179.7574 -179.9086 0.4739 0.7894 -178.8281 179.4343 -0.5299 -0.9951 179.0407 0.3437 -179.8025 -179.7207 0.1331 0.2711 -179.7121 179.4085 -0.5746 -0.0385 179.8476 -179.8921 -0.0061 -0.2703 179.8438 179.7128 -0.1731 179.9934 -0.0251 63.6644 -116.3541 -63.6773 116.3042 179.9885 -0.0053 0.0085 -179.9853 120.2353 -120.2405 -0.0089 -59.7705 59.7537 179.9852 -59.9412 60.0454 -179.9539 120.0647 -119.9487 0.052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 13198 LenP2D= 40757. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 280 RedAO= T EigKep= 3.10D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00134 0.00176 0.00248 0.00424 0.00587 0.00817 0.01544 0.01594 0.01677 0.01716 0.01873 0.01974 0.01983 0.02025 0.02032 0.02067 0.02084 0.02096 0.02098 0.02106 0.02108 0.02116 0.02117 0.02127 0.02176 0.02227 0.02388 0.02548 0.02910 0.03016 0.04231 0.04898 0.05186 0.05931 0.06665 0.06943 0.07088 0.07292 0.07372 0.07559 0.08450 0.08862 0.10285 0.11794 0.13625 0.15192 0.15670 0.15890 0.15965 0.15970 0.15995 0.16000 0.16002 0.16003 0.16017 0.16044 0.16059 0.16118 0.16176 0.16338 0.16477 0.19075 0.21461 0.21969 0.22014 0.22366 0.22926 0.23351 0.23535 0.23972 0.24203 0.24733 0.24791 0.24957 0.25147 0.25603 0.28202 0.28294 0.29226 0.30023 0.31129 0.31999 0.32225 0.32490 0.32728 0.32848 0.32992 0.33246 0.33649 0.33722 0.33750 0.33875 0.33906 0.33934 0.34125 0.34338 0.34593 0.34745 0.34923 0.34937 0.34967 0.34977 0.35171 0.35350 0.36237 0.37538 0.38893 0.40103 0.41702 0.41787 0.41878 0.44154 0.45188 0.45286 0.45598 0.45939 0.46182 0.46531 0.47927 0.48836 0.50636 0.54179 0.55196 0.66040 0.89768 RFO step: Lambda=-3.83063083D-08. 1 2 3 0.00115763 0.00000104 0.00000000 0.00000066 0.00000004 0.00000004 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 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 2.82131 2.64452 2.39127 2.63463 2.82408 2.63594 1.87445 2.90793 2.86442 2.09873 2.90673 2.08460 2.09479 2.80083 2.72310 2.70487 2.65150 2.67641 2.67736 2.67086 2.66954 2.06266 2.68041 2.66976 2.07379 2.66875 2.06867 2.06929 2.67193 2.07057 2.67364 2.07088 2.07072 2.83461 2.09817 2.09025 2.57899 2.07551 2.87138 2.86902 2.09367 2.09331 2.08436 2.09369 2.08222 2.09221 2.02228 2.05911 1.92354 1.89775 1.87987 1.86938 1.98156 1.90779 1.92385 1.94862 1.93403 1.90356 1.89380 1.90492 1.87737 2.09342 2.16183 2.02505 2.09274 2.19111 1.99873 2.13823 2.00388 2.14105 2.08646 2.11262 2.08305 2.05845 2.09281 2.13184 2.08109 2.10057 2.10132 2.01173 2.16836 2.10291 2.10266 2.08993 2.09060 2.09753 2.08085 2.10451 2.08375 2.08287 2.11653 2.09478 2.09240 2.09597 2.09978 2.09057 2.09283 2.08850 2.09695 2.09771 1.87266 1.88164 1.90469 1.93489 1.96742 1.90035 2.21589 1.99735 2.06995 2.09968 2.18500 1.99850 1.93807 1.92996 1.95435 1.86056 1.88901 1.88856 1.93017 1.98535 1.92025 1.88321 1.85959 1.88026 0.87172 3.02595 -1.18801 -0.31920 2.83083 3.12181 -0.04078 -3.04730 -0.96238 1.09909 -3.09531 0.03253 -1.02505 -3.13825 1.08148 -3.11717 1.05281 -1.01063 1.01021 -1.10299 3.11674 2.54839 -0.64297 -1.63255 1.45927 0.51446 -2.67690 -2.54109 0.63572 -0.40465 2.77216 1.63636 -1.47002 3.10812 -0.07099 -0.11838 2.98569 -0.10711 3.02538 3.11293 -0.03776 0.10149 -3.02602 -3.12197 0.03370 -3.13525 -0.01537 0.01480 3.13468 3.08046 -0.06230 -0.01221 3.12822 -3.08807 0.07948 0.00385 -3.11179 -3.13447 0.01589 -0.00722 -3.14005 3.13554 0.01409 0.01567 -3.10578 -3.13738 -0.00472 -0.01782 3.11483 0.01006 -3.14053 -3.13037 0.00223 0.00667 -3.13275 3.12195 -0.01746 0.00053 3.13489 -3.13205 0.00231 -0.00886 3.13996 3.13055 -0.00381 -2.06914 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-0.00031 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00004 0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00005 0.00000 0.00004 0.00001 -0.00003 0.00003 -0.00002 -0.00004 0.00009 0.00000 0.00008 -0.00004 -0.00005 -0.00010 -0.00001 0.00001 -0.00001 -0.00007 -0.00003 0.00010 -0.00004 0.00003 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00007 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00012 0.00011 -0.00014 -0.00001 -0.00006 0.00005 -0.00014 0.00010 0.00003 -0.00007 0.00004 0.00006 -0.00007 -0.00001 0.00000 0.00007 -0.00004 0.00001 -0.00006 0.00005 -0.00007 0.00006 0.00001 0.00011 0.00017 0.00012 -0.00014 -0.00018 0.00079 0.00065 -0.00026 -0.00037 -0.00032 -0.00031 -0.00017 0.00029 0.00028 0.00034 0.00023 0.00022 0.00028 0.00027 0.00026 0.00032 0.00006 0.00016 0.00013 0.00023 0.00010 0.00020 -0.00070 -0.00059 -0.00067 -0.00056 -0.00083 -0.00072 0.00069 0.00057 0.00061 0.00049 -0.00021 -0.00017 -0.00014 -0.00009 0.00028 0.00014 0.00020 0.00006 0.00008 -0.00001 0.00004 -0.00005 0.00011 0.00008 0.00001 -0.00002 -0.00009 -0.00013 0.00001 -0.00003 -0.00012 -0.00015 0.00003 0.00000 -0.00007 0.00005 0.00002 0.00014 0.00005 0.00008 -0.00009 -0.00006 -0.00002 0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00242 -0.00230 -0.00248 -0.00236 -0.00229 -0.00218 -0.00021 0.00004 -0.00033 -0.00008 0.00264 0.00263 0.00252 0.00241 0.00240 0.00229 0.00150 0.00137 0.00138 0.00173 0.00161 0.00162 2.82127 2.64448 2.39131 2.63461 2.82377 2.63595 1.87446 2.90788 2.86443 2.09874 2.90673 2.08460 2.09480 2.80077 2.72313 2.70487 2.65150 2.67643 2.67734 2.67085 2.66953 2.06265 2.68040 2.66976 2.07379 2.66877 2.06866 2.06929 2.67193 2.07057 2.67363 2.07088 2.07072 2.83468 2.09821 2.09027 2.57894 2.07552 2.87139 2.86903 2.09365 2.09334 2.08435 2.09368 2.08226 2.09219 2.02229 2.05916 1.92354 1.89778 1.87988 1.86935 1.98159 1.90777 1.92382 1.94871 1.93403 1.90365 1.89377 1.90487 1.87727 2.09342 2.16184 2.02504 2.09267 2.19108 1.99883 2.13819 2.00391 2.14106 2.08642 2.11267 2.08304 2.05844 2.09282 2.13184 2.08106 2.10058 2.10134 2.01176 2.16829 2.10294 2.10267 2.08994 2.09058 2.09752 2.08088 2.10449 2.08374 2.08290 2.11651 2.09478 2.09238 2.09599 2.09979 2.09055 2.09284 2.08849 2.09696 2.09771 1.87266 1.88175 1.90480 1.93475 1.96741 1.90029 2.21594 1.99720 2.07005 2.09972 2.18493 1.99854 1.93813 1.92989 1.95434 1.86056 1.88908 1.88851 1.93018 1.98529 1.92030 1.88314 1.85965 1.88028 0.87182 3.02613 -1.18789 -0.31934 2.83065 3.12259 -0.04013 -3.04756 -0.96275 1.09878 -3.09562 0.03236 -1.02476 -3.13798 1.08183 -3.11694 1.05303 -1.01035 1.01048 -1.10274 3.11706 2.54845 -0.64282 -1.63241 1.45950 0.51457 -2.67670 -2.54178 0.63513 -0.40532 2.77160 1.63553 -1.47074 3.10880 -0.07042 -0.11778 2.98619 -0.10732 3.02522 3.11279 -0.03786 0.10177 -3.02589 -3.12177 0.03376 -3.13517 -0.01537 0.01484 3.13463 3.08057 -0.06222 -0.01220 3.12819 -3.08816 0.07935 0.00386 -3.11182 -3.13459 0.01574 -0.00720 -3.14005 3.13547 0.01415 0.01569 -3.10563 -3.13733 -0.00464 -0.01791 3.11478 0.01003 -3.14051 -3.13036 0.00228 0.00666 -3.13275 3.12198 -0.01743 0.00055 3.13489 -3.13207 0.00227 -0.00887 3.13998 3.13054 -0.00380 -2.07156 1.07127 2.16111 -0.97924 0.02590 -3.11445 -3.12270 0.01570 0.01761 -3.12718 2.13227 -2.08919 0.01830 -1.00646 1.05528 -3.12042 -2.01800 0.10425 2.21548 1.12056 -3.04037 -0.92914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000010 0.008146 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.959009e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 5 9 8 13 20 11 37 6 10 25 8 26 27 8 9 11 12 14 15 16 13 28 16 17 29 18 30 31 19 32 19 33 34 21 35 36 22 38 23 24 39 40 41 42 43 44 1.493 1.3994 1.2654 1.3942 1.4944 1.3949 0.9919 1.5388 1.5158 1.1106 1.5382 1.1031 1.1085 1.4821 1.441 1.4314 1.4031 1.4163 1.4168 1.4134 1.4127 1.0915 1.4184 1.4128 1.0974 1.4122 1.0947 1.095 1.4139 1.0957 1.4148 1.0959 1.0958 1.5 1.1103 1.1061 1.3647 1.0983 1.5195 1.5182 1.1079 1.1077 1.103 1.1079 1.1019 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 11 1 1 1 6 6 10 5 5 5 8 8 26 8 8 9 2 2 6 1 1 7 5 5 14 4 4 7 9 9 13 3 3 12 10 10 17 10 10 18 11 11 13 14 14 19 15 15 19 17 17 18 3 3 3 21 21 35 20 20 22 21 21 23 22 22 22 39 39 40 22 22 22 42 42 43 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 20 37 6 10 25 10 25 25 8 26 27 26 27 27 9 11 11 6 7 7 7 12 12 14 15 15 7 16 16 13 28 28 12 16 16 17 29 29 18 30 30 13 31 31 19 32 32 19 33 33 18 34 34 21 35 36 35 36 36 22 38 38 23 24 24 39 40 41 40 41 41 42 43 44 43 44 44 115.8679 117.9784 110.2108 108.7328 107.7083 107.1073 113.5348 109.3084 110.2286 111.6477 110.8115 109.066 108.5069 109.1438 107.5653 119.9443 123.8637 116.0266 119.9053 125.5413 114.5189 122.5117 114.8136 122.6729 119.5455 121.0441 119.3497 117.9405 119.9092 122.1454 119.2378 120.3535 120.3969 115.2636 124.2378 120.4877 120.4734 119.7442 119.7824 120.1795 119.2241 120.5795 119.39 119.3398 121.2682 120.0221 119.8855 120.0904 120.3085 119.7808 119.9106 119.6621 120.1465 120.1901 107.2953 107.8098 109.1309 110.861 112.7246 108.8823 126.9611 114.4394 118.5994 120.3031 125.1911 114.5055 111.0434 110.5787 111.9759 106.6021 108.2325 108.2063 110.5904 113.752 110.0225 107.8999 106.5467 107.7311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 20 20 13 13 13 37 37 1 1 1 10 10 10 25 25 25 1 1 6 6 25 25 5 5 26 26 27 27 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 5 5 15 15 5 5 14 14 4 4 7 7 9 9 28 28 3 3 12 12 10 10 29 29 10 10 30 30 14 14 32 32 15 15 33 33 3 3 35 35 36 36 20 20 38 38 21 21 21 24 24 24 21 21 21 23 23 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 5 5 5 9 9 13 13 20 20 20 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 6 10 25 7 12 12 16 21 35 36 7 16 8 26 27 8 26 27 8 26 27 14 15 14 15 14 15 2 7 2 7 2 7 2 6 2 6 1 12 1 12 4 16 4 16 13 28 13 28 17 29 17 29 18 30 18 30 13 31 13 31 3 16 3 16 11 31 11 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 22 38 22 38 22 38 23 24 23 24 39 40 41 39 40 41 42 43 44 42 43 49.9458 173.3743 -68.068 -18.2887 162.1948 178.8664 -2.3366 -174.5973 -55.1403 62.9734 -177.3482 1.8639 -58.731 -179.8087 61.9644 -178.6005 60.3218 -57.9051 57.8808 -63.1969 178.5762 146.0121 -36.8397 -93.538 83.6102 29.4766 -153.3752 -145.5935 36.4242 -23.1849 158.8328 93.7565 -84.2258 178.0819 -4.0676 -6.7828 171.0676 -6.137 173.3417 178.3576 -2.1637 5.815 -173.3784 -178.8757 1.9309 -179.6364 -0.8804 0.848 179.604 176.4974 -3.5695 -0.6995 179.2336 -176.9332 4.5538 0.2205 -178.2925 -179.5918 0.9103 -0.4139 -179.9118 179.6533 0.8075 0.8979 -177.948 -179.7585 -0.2705 -1.021 178.4669 0.5762 -179.9392 -179.3568 0.1278 0.382 -179.4931 178.8745 -1.0005 0.0301 179.616 -179.4534 0.1324 -0.5077 179.9066 179.3672 -0.2185 -118.5531 61.5114 123.9646 -55.9709 1.6154 -178.3201 -178.9055 0.8971 1.0277 -179.1698 122.0189 -119.8523 0.9043 -57.8037 60.325 -178.9183 -115.7088 5.8944 126.8584 64.1038 -174.293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 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0.22644 0.51947 0.25057 0.51923 0.25076 0.51926 0.24891 0.51389 0.26612 0.51385 0.26618 0.48153 0.15922 0.51139 0.22068 0.51104 0.26223 0.51102 0.26216 0.51345 0.24972 0.51046 0.26308 0.51043 0.26295 0.51279 0.24900 4.4156 -1.4272 -0.3327 4.6525 -97.6826 -151.6182 -139.3259 14.7015 -2.2221 2.5075 31.8596 -22.0760 -9.7836 14.7015 -2.2221 2.5075 69.0988 -56.2239 -14.1250 47.2627 -8.3039 12.0923 -33.0544 5.5552 -24.1758 -14.7999 -12813.9040 -3058.4352 -361.4161 266.6269 -179.9372 404.1158 -114.9884 -24.1392 -112.3122 -2766.5646 -2535.3855 -529.0115 45.4093 66.9070 70.3123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,17,18,14,15,21,20,16,12,6,22,10,13,11,8,5,9,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:44OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s4s7;s9;s3s12;s10;s10;s11s13;s14;s15;s17s18;s3;s20;s21;s22;s22;s5;s6;s6;s12;s14;s15;s16;s17;s18;s19;s20;s20;s4;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199406 0.000000 4.729148 6.599764 0.000000 4.907123 2.741182 4.915174 0.000000 1.492972 3.650674 6.043389 5.132563 0.000000 2.464253 2.430651 6.457363 4.433973 1.538809 0.000000 2.490491 2.445076 4.262601 2.421872 2.857210 2.540650 0.000000 2.937779 1.265404 5.737628 2.913486 2.545632 1.538174 1.482138 0.000000 1.399418 3.716871 3.664478 3.710690 2.451620 2.845309 1.441002 2.530887 0.000000 2.429663 4.918426 7.142282 6.616389 1.515784 2.555054 4.322446 3.911518 3.722893 0.000000 3.747085 3.022300 3.751396 1.394879 4.270193 3.895187 1.431354 2.570942 2.436255 5.741519 0.000000 2.361178 4.930279 2.370752 4.223730 3.694893 4.235237 2.495638 3.832903 1.403112 4.782968 2.828859 0.000000 3.667287 5.211983 1.394187 3.720976 4.861406 5.139336 2.871143 4.348238 2.429115 6.085286 2.444817 1.412658 0.000000 3.683296 5.583737 8.314846 7.515463 2.533915 3.424066 5.361729 4.766645 4.904922 1.416295 6.763411 5.980907 7.252728 0.000000 2.832989 5.773502 7.295181 7.320632 2.553411 3.356682 4.972451 4.713205 4.170451 1.416799 6.347616 5.016703 6.371875 2.445453 0.000000 4.214188 4.430846 2.486138 2.430911 5.099565 5.012102 2.489807 3.863698 2.817679 6.494947 1.413360 2.457783 1.418413 7.595649 6.950108 0.000000 4.829547 6.862414 9.454552 8.874284 3.836993 4.642652 6.686734 6.074234 6.141037 2.455872 8.103277 7.134318 8.464043 1.412778 2.827289 8.896911 0.000000 4.212748 7.019608 8.566749 8.709907 3.847379 4.594180 6.377590 6.033051 5.568681 2.452235 7.758380 6.343218 7.718715 2.820966 1.412243 8.350109 2.445589 0.000000 5.044987 7.496657 9.569738 9.408478 4.353004 5.126813 7.122626 6.617182 6.421592 2.838497 8.541408 7.292638 8.671283 2.448266 2.452113 9.232637 1.413922 1.414829 0.000000 6.094230 7.318668 1.494441 5.172596 7.329329 7.578390 5.191279 6.647974 4.904415 8.518735 4.310210 3.745079 2.476295 9.677195 8.715693 2.897510 10.862583 10.011269 11.016409 0.000000 7.118572 8.759396 2.411695 6.669355 8.453530 8.834216 6.550718 8.020722 6.070440 9.518513 5.772918 4.771164 3.716097 10.689165 9.584769 4.367386 11.793655 10.797726 11.846221 1.500009 0.000000 8.162712 9.799153 3.515274 7.621132 9.464179 9.929126 7.612505 9.088840 7.138811 10.527909 6.794717 5.837819 4.804510 11.624348 10.658778 5.392515 12.731945 11.851327 12.839428 2.564042 1.364742 0.000000 9.286257 11.202613 4.738071 9.079731 10.651708 11.187687 8.958459 10.438827 8.366436 11.608626 8.212129 7.007969 6.101114 12.720857 11.617359 6.807336 13.749058 12.728909 13.755784 3.937368 2.502790 1.519468 0.000000 8.573336 9.871907 4.142916 7.593406 9.742674 10.209780 7.821493 9.262352 7.496821 10.892936 6.912665 6.310739 5.221778 11.877457 11.208335 5.582205 13.051774 12.440337 13.314953 3.141958 2.560412 1.518222 2.554895 0.000000 2.106631 3.731104 6.148373 5.093806 1.110600 2.175209 3.019058 2.768960 2.760409 2.166837 4.305830 3.921081 4.976637 2.668165 3.426413 5.138456 4.066572 4.596635 4.856310 7.379380 8.530744 9.428459 10.665301 9.539713 0.000000 3.433265 2.556242 7.492140 5.008799 2.188842 1.103120 3.436654 2.158713 3.883970 2.829633 4.702402 5.284010 6.155089 3.263390 3.781510 5.922373 4.412206 4.810411 5.074489 8.578218 9.866404 10.932524 12.218689 11.138219 2.543183 0.000000 2.714867 2.977316 6.608698 4.843837 2.170521 1.108516 2.994176 2.170972 3.152279 2.786154 4.273781 4.426895 5.348029 3.836017 3.110623 5.296477 4.845935 4.296825 5.038800 7.738667 8.936548 10.116177 11.308867 10.546017 3.088090 1.784311 0.000000 2.563152 5.867484 2.579864 5.314989 4.014299 4.824284 3.480025 4.698561 2.169787 4.818429 3.920155 1.091512 2.178852 6.008606 4.860101 3.447817 7.027434 6.068660 7.056387 4.071458 4.796928 5.805216 6.807872 6.401066 4.281368 5.866025 4.943195 0.000000 4.029921 5.339800 8.470919 7.300893 2.733696 3.524349 5.333027 4.664065 5.065676 2.180000 6.667787 6.190536 7.360844 1.097403 3.440358 7.571765 2.177248 3.918328 3.441160 9.765670 10.844701 11.716968 12.882346 11.831204 2.443601 3.185569 4.196943 6.331737 0.000000 2.513975 5.685106 6.580588 6.934368 2.755845 3.404816 4.606322 4.562398 3.704999 2.172580 5.888815 4.399960 5.719989 3.434062 1.094691 6.365602 3.921784 2.183060 3.446926 7.984704 8.809401 9.939376 10.860269 10.593848 3.754661 4.078346 2.945161 4.216452 4.339967 0.000000 5.308962 5.105613 2.779645 2.657705 6.164997 5.996812 3.470714 4.738226 3.912508 7.578790 2.171021 3.456127 2.196207 8.657966 8.039123 1.095023 9.973375 9.438903 10.325444 2.583980 4.072100 4.998137 6.450496 5.076554 6.155460 6.857643 6.273951 4.362037 8.589789 7.435317 0.000000 5.789886 7.530029 10.374754 9.630974 4.709278 5.461404 7.531258 6.845472 7.060262 3.446443 8.930087 8.069712 9.375982 2.176949 3.922972 9.764812 1.095697 3.440228 2.180181 11.768797 12.712299 13.604753 14.634900 13.851325 4.760252 5.075571 5.756012 7.976133 2.503818 5.017418 10.826039 0.000000 4.861293 7.786291 8.901711 9.363581 4.726547 5.390739 7.041447 6.783345 6.161740 3.443368 8.370957 6.797226 8.155565 3.916790 2.175476 8.867936 3.439016 1.095860 2.179200 10.342716 11.030052 12.110458 12.892621 12.814506 5.553753 5.684811 4.923036 6.428643 5.014124 2.513514 9.940836 4.346713 0.000000 6.107779 8.536781 10.561079 10.493147 5.448668 6.182764 8.210632 7.687660 7.490776 3.934273 9.628269 8.317644 9.706872 3.441955 3.444970 10.303806 2.180849 2.182133 1.095776 12.020478 12.799231 13.783630 14.646715 14.290193 5.931876 6.076153 6.042317 8.021835 4.346678 4.353451 11.397524 2.513581 2.512315 0.000000 6.287721 7.073904 2.116870 4.826908 7.480383 7.516196 5.123797 6.507515 5.032690 8.704787 4.121476 4.028015 2.708546 9.920930 8.854919 2.778191 11.115387 10.172037 11.231735 1.110303 2.160776 3.302470 4.558613 3.942677 7.632919 8.511524 7.575168 4.503680 10.038136 8.064841 2.292658 12.053018 10.470868 12.243243 0.000000 6.363069 7.226276 2.130803 4.931967 7.467151 7.707086 5.233029 6.659476 5.118215 8.742736 4.225834 4.095218 2.782780 9.803834 9.107034 2.871982 11.051994 10.434607 11.340825 1.106113 2.180688 2.748943 4.258220 2.740505 7.361755 8.636487 8.009339 4.540191 9.768596 8.473472 2.364588 11.897518 10.864081 12.371486 1.803097 0.000000 5.694048 3.695306 4.869436 0.991917 6.047562 5.405133 3.258314 3.895693 4.406833 7.536256 1.971189 4.662614 3.870968 8.460649 8.197090 2.460211 9.822991 9.596716 10.335966 4.833816 6.313867 7.200288 8.665172 7.111391 5.989187 5.999764 5.768649 5.737027 8.243989 7.750234 2.252342 10.587259 10.214904 11.421977 4.401777 4.510849 0.000000 7.187928 9.077330 2.725529 7.140942 8.594633 8.973331 6.833311 8.276777 6.239929 9.554796 6.176066 4.914117 4.026179 10.791016 9.458622 4.818383 11.819629 10.612109 11.741282 2.195345 1.098311 2.122219 2.679879 3.536900 8.801354 10.043041 8.947396 4.807973 11.054172 8.605722 4.644655 12.782577 10.737639 12.653887 2.537063 3.122925 6.846706 0.000000 10.243188 11.901821 5.599230 9.635538 11.585142 12.048979 9.741502 11.214280 9.255933 12.595725 8.884596 7.927972 6.919174 13.710956 12.632166 7.473385 14.770641 13.769325 14.800838 4.595124 3.246582 2.178360 1.107925 2.818290 11.580623 13.068780 12.175634 7.807807 13.841308 11.865110 6.980811 15.654438 13.940014 15.705595 5.081743 4.799753 9.126329 3.473946 0.000000 9.496627 11.670161 5.174498 9.657193 10.850352 11.520562 9.370834 10.850497 8.676964 11.737340 8.723555 7.306712 6.534695 12.781700 11.761370 7.348487 13.767214 12.818757 13.787365 4.587680 3.229084 2.172349 1.107733 2.830132 10.803346 12.537059 11.694177 6.992268 12.930337 11.062571 7.083814 14.613709 12.991781 14.648190 5.363223 4.815468 9.303299 3.441351 1.776485 0.000000 9.212593 11.301137 4.779335 9.281585 10.634466 11.155002 9.022936 10.489326 8.355618 11.515661 8.353452 6.977664 6.159635 12.688517 11.392935 6.961863 13.658270 12.457956 13.554484 4.123743 2.625503 2.186260 1.102996 3.513383 10.758995 12.218400 11.171138 6.701076 12.941175 10.572404 6.684292 14.585624 12.532741 14.413033 4.606976 4.695813 8.912348 2.328069 1.791308 1.790856 0.000000 9.533224 10.538003 5.039071 8.113872 10.677435 11.053585 8.603284 10.020233 8.396172 11.874433 7.579958 7.249263 6.071547 12.866853 12.203623 6.261971 14.067224 13.458004 14.344749 3.845844 3.253129 2.171551 2.859496 1.107931 10.471666 11.967074 11.382038 7.408542 12.795870 11.570447 5.603442 14.867121 13.830758 15.331743 4.437551 3.401991 7.521614 4.159290 2.676211 3.253942 3.854824 0.000000 7.915904 8.945584 3.715892 6.654507 8.993706 9.406545 6.988421 8.393968 6.784767 10.214239 6.037203 5.710170 4.576856 11.159879 10.635455 4.773154 12.385483 11.909894 12.733706 2.761387 2.752772 2.206059 3.524708 1.101863 8.731926 10.292081 9.809895 5.943444 11.047786 10.072725 4.248326 13.160409 12.357852 13.738928 3.573813 2.026579 6.178385 3.840575 3.860187 3.819971 4.373121 1.786630 0.000000 8.884097 10.455031 4.699497 8.312858 10.039829 10.647865 8.354201 9.787871 7.917030 11.117185 7.563280 6.717906 5.786139 12.028474 11.450140 6.278286 13.161040 12.628335 13.442577 3.962498 3.304646 2.163753 2.768441 1.107152 9.769470 11.559226 11.035847 6.682067 11.963897 10.893845 5.891352 13.917638 13.012844 14.388708 4.880783 3.562974 7.903048 4.185837 3.090469 2.589656 3.795859 1.775383 1.784082 0.000000 0.4129572 0.0893539 0.0763850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 266 266 266 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 13092 LenP2D= 40323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.15D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.14546191669 -1073.29891464622 -0.153452729534 -1073.45086603999 -0.151951393767 -1070.48560238753 2.965263652453 -1073.27299512879 -2.787392741258 -1073.57159767291 -0.298602544116 -1073.58419514204 -0.012597469131 -1073.58634292597 -0.002147783928 -1073.58690658739 -0.000563661426 -1073.58692095595 -0.000014368557 -1073.58704392106 -0.000122965107 -1073.58704289909 0.000001021964 -1073.58704472364 -0.000001824549 -1073.58704478751 -0.000000063867 -1073.58704483359 -0.000000046080 -1073.58704484045 -0.000000006855 -1073.58704484060 -0.000000000151 -1073.58704484067 -0.000000000068 -1073.58704484065 0.000000000015 -1073.58704484 19 1.069616813977e+03 -6.284195072196e+03 2.251137088179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73724645e+00 -5.61499802e-01 -1.30905447e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012331772 -0.009768304 -0.002835057 -0.006521305 0.083987913 0.006297651 0.015727730 -0.010813087 -0.000390562 0.009150249 0.032258761 -0.000687818 0.000655009 -0.010798519 0.002989914 -0.010528079 0.004731795 -0.006922576 0.003948402 -0.002895223 0.002190373 -0.002622721 -0.065939990 -0.003793198 0.011442072 -0.002878399 -0.001435400 0.002528135 0.007043941 0.011643760 0.003147740 -0.009214923 0.000690718 0.001009043 0.006844065 -0.000263538 -0.014150325 -0.002854922 0.000014174 -0.000797011 0.002575494 0.002289910 0.007807739 -0.000335937 -0.006715300 -0.005355143 -0.003316086 0.000223312 -0.009823812 0.000855053 0.004636907 0.001813350 -0.004834702 -0.007321013 -0.008965550 -0.006288762 -0.002501818 -0.011142772 -0.005116407 0.000496652 -0.006882793 -0.002969831 0.000292933 0.009433354 -0.008270011 -0.000397621 0.001200068 -0.010427554 0.000010860 0.005570914 0.009557141 -0.000179155 -0.005732818 0.003387402 -0.004094641 0.004529589 -0.001231306 0.002157702 0.001680954 -0.004077775 0.001911918 -0.000090799 -0.002395393 0.000578451 0.000134653 0.003358602 0.004569991 0.001330199 -0.000445252 0.000220972 0.009285735 0.005377305 -0.000434972 -0.004178345 -0.000072124 0.002289947 0.000440329 -0.002994871 -0.003475774 -0.003727602 -0.003053162 -0.001139641 0.003653671 0.004948053 -0.000899151 0.003704570 0.004934476 0.000563550 -0.002682534 -0.002709747 -0.000240204 0.001112987 -0.001738687 -0.000025938 0.004638091 0.000415899 -0.003826480 0.004919379 0.000442296 0.003426771 -0.003725249 -0.002067279 0.000157106 -0.001502670 0.004626708 -0.003808991 -0.001259501 0.004594178 0.003859719 0.003156837 -0.002430831 -0.000124441 0.083987913 0.010997385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.60658116190 -1073.60659424875 -0.000013086847 -1073.60659401933 0.000000229418 -1073.60659430718 -0.000000287853 -1073.60659431230 -0.000000005119 -1073.60659431648 -0.000000004175 -1073.60659431669 -0.000000000216 -1073.60659431669 0.000000000001 -1073.60659431677 -0.000000000077 -1073.60659432 9 1.068336495265e+03 -6.229886042865e+03 2.224745719847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801479 -18.800801 -18.797195 -18.733971 -9.988093 -9.981984 -9.978571 -9.977951 -9.971456 -9.966531 -9.929835 -9.918802 -9.917495 -9.915255 -9.909473 -9.908906 -9.907950 -9.907629 -9.906551 -9.905193 -9.903869 -9.903468 -9.901415 -9.899279 -0.984230 -0.977703 -0.975953 -0.928723 -0.788801 -0.779366 -0.752313 -0.732103 -0.709206 -0.688850 -0.677297 -0.674411 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85929 0.94442 0.93068 0.98106 1.17094 1.27038 0.18938 0.36624 0.43862 1.13255 0.85912 0.97879 0.86385 1.34833 1.05505 0.95734 0.43402 0.21183 0.35120 1.13238 0.85927 0.94961 0.90982 0.96006 1.16318 1.29332 0.15145 0.36716 0.46004 1.13235 0.85934 0.95613 0.89949 1.11443 1.03259 1.29657 0.30263 0.27563 0.51023 1.17445 0.81391 0.74171 0.64778 0.76503 0.85791 0.92538 0.05954 0.04037 0.16646 1.17425 0.81406 0.72591 0.65665 0.90343 0.87726 0.91068 0.17840 0.10531 0.20132 1.17420 0.81393 0.73812 0.44519 0.89704 0.88609 0.87242 -0.03813 -0.16921 0.28821 1.17459 0.81382 0.78479 0.33363 0.91456 0.86581 0.69107 0.09051 0.05892 0.16920 1.17445 0.81378 0.77306 0.34644 0.82837 0.90807 0.79149 -0.07930 -0.03819 0.18515 1.17437 0.81391 0.75545 0.41003 0.87482 0.83792 0.88049 -0.08905 0.00396 -0.12955 1.17447 0.81374 0.77153 0.39072 0.96493 0.76803 0.78374 -0.05689 0.00060 0.18004 1.17421 0.81409 0.73773 0.58169 0.88672 0.94547 0.84037 0.14964 0.21332 0.25244 1.17448 0.81397 0.78020 0.29767 0.83942 0.89930 0.78672 -0.11036 -0.08198 0.18905 1.17438 0.81405 0.75073 0.55781 0.88814 0.84355 0.88266 0.09767 0.22331 0.20183 1.17438 0.81401 0.75186 0.55862 0.90547 0.83237 0.87548 0.14425 0.13226 0.19088 1.17418 0.81412 0.73058 0.56359 0.91079 0.89647 0.87365 0.10990 0.20625 0.32778 1.17442 0.81415 0.75533 0.52280 0.89463 0.82859 0.88036 0.12842 0.10723 0.11966 1.17442 0.81413 0.75530 0.52508 0.88084 0.84068 0.88150 0.01473 0.19184 0.14846 1.17442 0.81417 0.75562 0.53480 0.89839 0.83771 0.86493 0.13771 0.17072 0.05047 1.17440 0.81409 0.74554 0.66212 0.72633 0.90234 0.96509 0.05330 0.13659 0.18669 1.17438 0.81406 0.74857 0.50021 0.86520 0.84699 0.89423 0.11734 0.16949 0.19554 1.17452 0.81410 0.76284 0.36475 0.86090 0.81879 0.84809 0.02591 0.00605 -0.07763 1.17422 0.81432 0.72564 0.72723 0.90667 0.89093 0.92655 0.20042 0.17090 0.24129 1.17420 0.81430 0.72357 0.73165 0.92472 0.91673 0.88733 0.23274 0.20985 0.17301 0.51430 0.25165 0.50628 0.23805 0.50475 0.24167 0.50654 0.21117 0.51574 0.25087 0.51319 0.22860 0.51397 0.24087 0.51600 0.25690 0.51594 0.25815 0.51578 0.25529 0.51239 0.27179 0.51589 0.26905 0.48537 0.15936 0.51449 0.24968 0.50682 0.27399 0.50653 0.26852 0.51124 0.25405 0.50633 0.26729 0.51344 0.26043 0.50667 0.26483 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.283376 -0.192082 -0.246300 -0.379413 -0.192551 -0.547272 0.092131 0.103094 0.296680 0.467640 0.209086 -0.595680 0.411533 -0.434124 -0.379588 -0.607321 -0.225575 -0.226971 -0.238933 -0.366500 -0.326016 0.401683 -0.778165 -0.788092 0.234052 0.255672 0.253582 0.282289 0.233382 0.258208 0.245165 0.227095 0.225916 0.228925 0.215821 0.215058 0.355277 0.235825 0.219189 0.224952 0.234707 0.226377 0.226127 0.228493 0.00000 1.92513787e+00 -8.73408633e-01 1.53942906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8932 -2.2200 0.3913 5.3875 -94.7957 -154.1494 -136.3646 14.4275 -1.7836 3.2524 33.6408 -25.7128 -7.9280 14.4275 -1.7836 3.2524 88.7249 -67.5773 23.4306 52.8022 -48.8703 50.5366 -28.9946 -2.1354 -5.0950 -20.2484 -13001.9258 -3126.7869 -529.6812 150.3788 88.3468 384.0094 75.7931 93.5747 51.5078 -2729.7300 -2500.3306 -551.4812 48.5601 63.6376 15.7673 0 -1073.6065943 3.503E-9 1.987E-5 25.011123,-19.1168537,-5.8942693,10.7264561,-1.3260629,2.4181143 C01 [X(C20H20O4)] 1.9251379 -0.8734086 0.1539429 @ -0.000006086 0.000028146 0.000012409 -0.000000895 0.000032889 -0.000008008 0.000084016 0.000056853 -0.000007698 -0.000006285 0.000003734 -0.000009647 0.000015374 -0.000008936 -0.000015608 -0.000001961 0.000014072 0.000008091 -0.000014936 0.000027628 0.000010082 0.000020411 -0.000066785 0.000009493 -0.000006190 -0.000013703 -0.000002927 0.000005297 -0.000006326 -0.000025732 0.000008041 -0.000024889 0.000005472 0.000008386 -0.000004474 -0.000000544 -0.000027400 0.000004941 -0.000004771 -0.000014076 0.000007670 0.000002173 0.000007048 0.000007524 0.000009620 0.000007309 0.000002685 -0.000003667 0.000004751 0.000004901 0.000003621 -0.000011233 0.000001776 0.000005027 0.000001634 0.000003652 -0.000008814 -0.000131814 -0.000065075 0.000029363 0.000055514 0.000002405 -0.000000446 0.000003564 0.000006426 -0.000025090 -0.000000821 -0.000020078 -0.000002345 -0.000008213 -0.000009775 0.000000503 0.000004858 0.000001234 0.000006181 0.000002202 0.000003420 -0.000001132 -0.000003422 0.000005853 -0.000002492 -0.000001725 0.000003473 0.000000410 -0.000000651 -0.000000053 -0.000001031 -0.000004997 0.000004131 0.000000793 0.000002541 -0.000007542 0.000000289 0.000000927 0.000005180 -0.000002995 -0.000000236 0.000006498 -0.000000786 -0.000000047 0.000006409 -0.000002530 0.000027171 0.000002446 -0.000002761 0.000003049 0.000008529 0.000011295 0.000012428 0.000003980 0.000014727 -0.000009283 -0.000011472 0.000006478 -0.000003071 -0.000005637 0.000007312 -0.000003707 -0.000006568 -0.000004382 -0.000001717 0.000002252 0.000002230 -0.000004511 -0.000005524 -0.000007522 -0.000009043 0.000000661 -0.000000885 -0.000002200 -0.000002529 -0.000003757 304.2115999999998 AuxInfo=1/0/N:23,24,19,17,18,14,15,21,20,16,12,6,22,10,13,11,8,5,9,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:44OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s4s7;s9;s3s12;s10;s10;s11s13;s14;s15;s17s18;s3;s20;s21;s22;s22;s5;s6;s6;s12;s14;s15;s16;s17;s18;s19;s20;s20;s4;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000185341 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,17,18,14,15,21,20,16,12,6,22,10,13,11,8,5,9,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:44OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s4s7;s9;s3s12;s10;s10;s11s13;s14;s15;s17s18;s3;s20;s21;s22;s22;s5;s6;s6;s12;s14;s15;s16;s17;s18;s19;s20;s20;s4;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17771.inp" -scrdir="/scratch/" chk=000185341-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 000185341 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000142 0.000036 0.094209 0.026094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1863.1972381835 280 656 280 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 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3.920155 1.091512 2.178853 6.008607 4.860101 3.447817 7.027434 6.068660 7.056387 4.071458 4.796928 5.805217 6.807872 6.401065 4.281368 5.866025 4.943195 0.000000 4.029920 5.339800 8.470919 7.300893 2.733696 3.524348 5.333027 4.664066 5.065676 2.179999 6.667787 6.190535 7.360844 1.097402 3.440357 7.571765 2.177248 3.918327 3.441160 9.765671 10.844701 11.716968 12.882346 11.831204 2.443601 3.185569 4.196943 6.331737 0.000000 2.513975 5.685106 6.580588 6.934368 2.755845 3.404816 4.606323 4.562398 3.704999 2.172580 5.888815 4.399960 5.719989 3.434063 1.094691 6.365601 3.921784 2.183060 3.446927 7.984704 8.809400 9.939376 10.860269 10.593847 3.754661 4.078347 2.945162 4.216451 4.339966 0.000000 5.308963 5.105613 2.779646 2.657705 6.164997 5.996813 3.470714 4.738226 3.912509 7.578790 2.171022 3.456127 2.196207 8.657966 8.039123 1.095023 9.973376 9.438904 10.325445 2.583981 4.072100 4.998137 6.450496 5.076554 6.155460 6.857643 6.273951 4.362037 8.589790 7.435317 0.000000 5.789885 7.530029 10.374754 9.630975 4.709278 5.461404 7.531258 6.845473 7.060262 3.446444 8.930087 8.069712 9.375983 2.176949 3.922971 9.764812 1.095697 3.440228 2.180180 11.768798 12.712299 13.604754 14.634900 13.851325 4.760252 5.075571 5.756012 7.976133 2.503818 5.017418 10.826039 0.000000 4.861293 7.786290 8.901711 9.363581 4.726546 5.390738 7.041448 6.783345 6.161739 3.443368 8.370956 6.797225 8.155565 3.916790 2.175475 8.867935 3.439015 1.095860 2.179200 10.342716 11.030052 12.110458 12.892620 12.814505 5.553752 5.684811 4.923036 6.428642 5.014123 2.513513 9.940836 4.346712 0.000000 6.107779 8.536780 10.561079 10.493147 5.448668 6.182763 8.210632 7.687660 7.490776 3.934273 9.628268 8.317644 9.706873 3.441955 3.444969 10.303806 2.180849 2.182133 1.095776 12.020479 12.799231 13.783631 14.646715 14.290193 5.931876 6.076153 6.042317 8.021835 4.346678 4.353451 11.397524 2.513580 2.512315 0.000000 6.287721 7.073904 2.116870 4.826908 7.480383 7.516197 5.123797 6.507515 5.032690 8.704786 4.121476 4.028015 2.708546 9.920930 8.854919 2.778191 11.115387 10.172036 11.231735 1.110303 2.160776 3.302471 4.558613 3.942677 7.632919 8.511524 7.575168 4.503680 10.038136 8.064841 2.292658 12.053017 10.470867 12.243243 0.000000 6.363069 7.226276 2.130803 4.931967 7.467151 7.707086 5.233029 6.659475 5.118215 8.742735 4.225834 4.095218 2.782780 9.803834 9.107034 2.871983 11.051994 10.434606 11.340826 1.106112 2.180688 2.748944 4.258220 2.740504 7.361755 8.636487 8.009338 4.540191 9.768595 8.473472 2.364588 11.897518 10.864080 12.371486 1.803097 0.000000 5.694047 3.695306 4.869436 0.991917 6.047562 5.405133 3.258313 3.895692 4.406833 7.536255 1.971189 4.662614 3.870967 8.460648 8.197089 2.460211 9.822991 9.596716 10.335966 4.833817 6.313867 7.200289 8.665173 7.111391 5.989187 5.999763 5.768648 5.737027 8.243988 7.750233 2.252342 10.587259 10.214903 11.421976 4.401778 4.510849 0.000000 7.187927 9.077329 2.725528 7.140942 8.594632 8.973331 6.833310 8.276777 6.239929 9.554796 6.176065 4.914117 4.026179 10.791016 9.458622 4.818383 11.819629 10.612109 11.741282 2.195344 1.098311 2.122220 2.679880 3.536900 8.801353 10.043041 8.947395 4.807973 11.054171 8.605721 4.644655 12.782577 10.737638 12.653887 2.537062 3.122924 6.846705 0.000000 10.243187 11.901821 5.599230 9.635538 11.585141 12.048979 9.741501 11.214279 9.255933 12.595724 8.884595 7.927972 6.919173 13.710956 12.632166 7.473386 14.770641 13.769324 14.800838 4.595123 3.246582 2.178360 1.107924 2.818290 11.580623 13.068779 12.175633 7.807807 13.841307 11.865110 6.980811 15.654437 13.940014 15.705595 5.081743 4.799753 9.126329 3.473946 0.000000 9.496627 11.670161 5.174498 9.657193 10.850352 11.520562 9.370834 10.850496 8.676964 11.737339 8.723554 7.306712 6.534695 12.781701 11.761371 7.348487 13.767213 12.818757 13.787365 4.587680 3.229085 2.172349 1.107734 2.830132 10.803346 12.537059 11.694176 6.992268 12.930337 11.062570 7.083814 14.613710 12.991781 14.648190 5.363223 4.815468 9.303299 3.441352 1.776485 0.000000 9.212593 11.301137 4.779335 9.281585 10.634465 11.155002 9.022936 10.489326 8.355618 11.515660 8.353452 6.977664 6.159635 12.688517 11.392935 6.961863 13.658269 12.457956 13.554485 4.123742 2.625504 2.186260 1.102995 3.513382 10.758995 12.218400 11.171137 6.701076 12.941175 10.572403 6.684292 14.585623 12.532740 14.413033 4.606976 4.695812 8.912348 2.328070 1.791307 1.790856 0.000000 9.533223 10.538003 5.039070 8.113872 10.677434 11.053585 8.603283 10.020232 8.396172 11.874432 7.579958 7.249263 6.071546 12.866852 12.203622 6.261971 14.067224 13.458004 14.344749 3.845843 3.253129 2.171550 2.859497 1.107930 10.471665 11.967073 11.382037 7.408541 12.795870 11.570446 5.603441 14.867120 13.830757 15.331742 4.437551 3.401991 7.521614 4.159290 2.676211 3.253942 3.854824 0.000000 7.915904 8.945584 3.715892 6.654507 8.993706 9.406545 6.988421 8.393968 6.784767 10.214239 6.037203 5.710170 4.576855 11.159879 10.635456 4.773155 12.385482 11.909894 12.733707 2.761387 2.752772 2.206059 3.524708 1.101863 8.731926 10.292081 9.809894 5.943444 11.047786 10.072724 4.248326 13.160409 12.357852 13.738928 3.573814 2.026579 6.178386 3.840575 3.860186 3.819970 4.373121 1.786629 0.000000 8.884097 10.455031 4.699497 8.312858 10.039829 10.647865 8.354201 9.787871 7.917030 11.117185 7.563280 6.717906 5.786139 12.028474 11.450140 6.278286 13.161040 12.628335 13.442577 3.962497 3.304646 2.163752 2.768441 1.107152 9.769470 11.559226 11.035847 6.682067 11.963897 10.893844 5.891351 13.917639 13.012843 14.388708 4.880783 3.562974 7.903048 4.185837 3.090468 2.589656 3.795859 1.775382 1.784082 0.000000 C20H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,17,18,14,15,21,20,16,12,6,22,10,13,11,8,5,9,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:44OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s4s7;s9;s3s12;s10;s10;s11s13;s14;s15;s17s18;s3;s20;s21;s22;s22;s5;s6;s6;s12;s14;s15;s16;s17;s18;s19;s20;s20;s4;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4129572 0.0893539 0.0763850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 13092 LenP2D= 40323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.15D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.18487737849 -1073.32328501289 -0.138407634403 -1073.41990068584 -0.096615672947 -1070.66359290211 2.756307783728 -1073.31192831648 -2.648335414376 -1073.58121956233 -0.269291245850 -1073.60142310064 -0.020203538308 -1073.60577746530 -0.004354364658 -1073.60674591748 -0.000968452184 -1073.60678310463 -0.000037187143 -1073.60678538633 -0.000002281707 -1073.60658389328 0.000201493049 -1073.60658475786 -0.000000864577 -1073.60658453284 0.000000225021 -1073.60658498657 -0.000000453730 -1073.60658499644 -0.000000009872 -1073.60658499770 -0.000000001253 -1073.60658499787 -0.000000000172 -1073.60658499786 0.000000000004 -1073.60658499788 -0.000000000016 -1073.60658500 20 1.068336523308e+03 -6.229886086372e+03 2.224745739883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944499. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 6.49D+02 1.18D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.87D+02 2.39D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.42D-01 6.94D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 4.81D-04 2.45D-03. 90 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.06D-07 2.52D-05. 13 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.07D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.97D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 634 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.450 0.672 229.650 -1.680 14.595 154.477 560.083 -18.257 468.269 -9.522 45.088 286.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4177.300S 2017-10-10T21:04:07.000+02:00 -18.80148 -18.80080 -18.79720 -18.73397 -9.98809 -9.98199 -9.97857 -9.97795 -9.97145 -9.96653 -9.92983 -9.91880 -9.91749 -9.91526 -9.90947 -9.90891 -9.90795 -9.90763 -9.90654 -9.90520 -9.90387 -9.90346 -9.90142 -9.89928 -0.98423 -0.97771 -0.97595 -0.92872 -0.78880 -0.77937 -0.75231 -0.73210 -0.70921 -0.68885 -0.67730 -0.67441 -0.66295 -0.63708 -0.60812 -0.59565 -0.57361 -0.55907 -0.54817 -0.52973 -0.50122 -0.49997 -0.48051 -0.47599 -0.46860 -0.45171 -0.44580 -0.43946 -0.43110 -0.41242 -0.40682 -0.39945 -0.39703 -0.39450 -0.38661 -0.37999 -0.37630 -0.37272 -0.36857 -0.36409 -0.35131 -0.34784 -0.34323 -0.34081 -0.33405 -0.32818 -0.32490 -0.32194 -0.31857 -0.30981 -0.30400 -0.30354 -0.29203 -0.28822 -0.28198 -0.24222 -0.22775 -0.22503 -0.22443 -0.20451 -0.19684 -0.18076 -0.07862 -0.04295 -0.03943 -0.03671 -0.03160 0.00473 0.02455 0.04938 0.06152 0.07238 0.08022 0.09039 0.09312 0.09731 0.10119 0.10443 0.11233 0.11370 0.12242 0.12949 0.13068 0.13805 0.14174 0.14455 0.14957 0.15387 0.15548 0.16229 0.16406 0.16956 0.17365 0.18465 0.18495 0.19101 0.19795 0.20294 0.20434 0.21208 0.21690 0.22099 0.22553 0.23215 0.23607 0.24465 0.24892 0.25418 0.25613 0.26869 0.27136 0.27202 0.27719 0.28310 0.29074 0.29363 0.30243 0.30630 0.30846 0.32160 0.32193 0.32793 0.33371 0.33926 0.33942 0.34474 0.34939 0.35056 0.35335 0.36108 0.36419 0.37012 0.37255 0.38084 0.38414 0.38797 0.39855 0.40018 0.40494 0.40841 0.41146 0.41572 0.41772 0.42552 0.42716 0.43582 0.44102 0.44579 0.44746 0.46460 0.47584 0.48437 0.48682 0.49655 0.49787 0.50612 0.51441 0.52949 0.54609 0.55313 0.56365 0.57391 0.58392 0.59652 0.61066 0.61421 0.61874 0.62959 0.63121 0.64613 0.66034 0.67260 0.68748 0.71205 0.71879 0.72701 0.73686 0.74785 0.77607 0.79749 0.81410 0.82825 0.83446 0.84985 0.85838 0.85985 0.87177 0.88564 0.89115 0.89463 0.91081 0.92331 0.93770 0.94563 0.94934 0.96462 0.97334 0.99236 1.01031 1.01821 1.02061 1.04233 1.04981 1.05560 1.06193 1.07928 1.09867 1.10057 1.10978 1.12804 1.13589 1.14362 1.15297 1.15776 1.17550 1.18390 1.19786 1.23051 1.25905 1.28169 1.28830 1.30915 1.32990 1.33554 1.36281 1.39525 1.43660 1.49852 1.68096 1.71845 1.80543 1.84482 22.25976 22.36516 22.38519 22.51159 22.53112 22.55426 22.56111 22.56856 22.57632 22.59383 22.61093 22.63737 22.65625 22.66201 22.68329 22.69612 22.70990 22.72762 22.77633 22.78114 41.50263 41.55873 41.56795 41.58470 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.283389 -0.192076 -0.246304 -0.379416 -0.192493 -0.547201 0.092140 0.103035 0.296712 0.467670 0.209107 -0.595685 0.411477 -0.434156 -0.379634 -0.607300 -0.225603 -0.226927 -0.238955 -0.366425 -0.326045 0.401750 -0.778190 -0.788087 0.234018 0.255651 0.253567 0.282282 0.233379 0.258242 0.245156 0.227102 0.225907 0.228938 0.215809 0.215045 0.355278 0.235811 0.219185 0.224948 0.234713 0.226364 0.226120 0.228479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.283389 -0.192076 -0.246304 -0.024138 0.041525 -0.037982 0.092140 0.103035 0.296712 0.467670 0.209107 -0.313403 0.411477 -0.200777 -0.121392 -0.362144 0.001499 -0.001020 -0.010017 0.064429 -0.090235 0.401750 -0.099344 -0.107124 0.00000 1.94090308e+00 -8.37858957e-01 1.52841676e-01 3.63450006e+02 6.71658672e-01 2.29650483e+02 -1.67961421e+00 1.45949092e+01 1.54476788e+02 -9.0658 -3.0226 -0.0005 0.0004 0.0006 5.1459 13.3631 19.2797 27.8555 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 11.8799 19.2341 27.8036 35.7724 46.8903 64.6873 71.7687 87.4357 109.3625 126.3395 151.5281 172.9538 186.1217 205.7797 218.4196 229.3332 249.9436 276.2430 283.2903 296.3246 305.5715 365.3788 375.7849 400.8301 405.0625 414.9194 437.2614 457.0855 482.2965 485.7588 520.5662 534.1864 566.6159 581.8538 592.9680 604.2630 614.5804 628.3017 641.4503 672.9326 695.5305 706.1083 741.9615 770.5727 782.9077 794.5700 839.7223 846.7026 855.9677 861.1333 871.0398 906.4958 924.0389 947.4051 957.8456 979.4592 979.9881 990.1753 991.8376 997.4195 1004.5600 1023.9015 1030.4237 1034.6350 1044.2905 1063.7580 1083.5022 1083.9246 1128.1924 1142.2080 1164.7378 1173.0821 1176.4990 1187.3681 1189.1676 1210.3219 1219.2391 1243.2872 1249.7031 1274.6423 1304.2672 1316.2763 1323.2075 1344.2056 1352.1007 1378.0238 1386.7035 1388.3986 1389.5571 1400.6371 1425.7395 1429.1996 1442.0764 1454.2709 1459.6819 1472.0859 1472.1998 1481.0624 1485.0671 1488.1043 1563.8797 1592.0911 1595.4440 1616.5572 1628.4075 1697.9856 2958.2713 2965.0682 2969.2678 2972.5239 2995.4774 3033.8690 3038.8261 3043.5834 3083.5925 3087.3683 3097.4591 3115.1850 3116.4586 3127.9790 3141.4349 3147.3856 3155.7556 3167.3859 3191.8862 3539.8875 3.7483 3.2940 5.0689 5.0861 4.0238 5.7114 4.1349 4.0113 4.2353 1.0612 2.6002 5.0023 1.5574 4.1799 4.2245 5.5393 4.8907 6.0699 4.0004 4.3084 2.6310 4.4014 2.8759 2.8340 1.1952 3.8387 4.5504 2.5712 3.7506 4.0436 3.9045 3.7333 4.1485 5.0229 4.0939 4.4094 6.3330 4.2969 3.3461 5.1370 4.1818 1.7588 2.9852 1.8851 2.3792 2.1642 3.3042 2.3496 1.2603 1.7061 3.1218 4.0160 1.4426 1.3936 3.2153 1.3903 1.6752 6.1270 1.2625 1.3196 3.9694 2.8568 3.2553 5.1006 1.6960 3.3354 1.6009 1.6977 2.0870 2.3973 1.4500 1.0532 1.3820 1.1123 1.3476 1.8963 1.9747 1.6973 1.4188 2.4658 1.4861 1.6788 1.6548 1.7789 1.7488 1.5340 4.9569 2.9742 1.7644 1.2305 1.4803 2.0608 2.2049 1.0509 1.0784 1.0749 1.0721 1.8666 2.0852 1.6450 7.2999 8.0653 6.3100 6.0976 7.9702 6.3429 1.0596 1.0373 1.0835 1.0389 1.0651 1.1013 1.0969 1.0962 1.0970 1.0990 1.0959 1.0902 1.0873 1.0868 1.0922 1.0904 1.0959 1.1004 1.0926 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