Gaussian 09 GINC-KIMIK2034 CBGUSER 000182261 EM64L-G09RevD.01 17-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 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,13,17,7,8,14,9,6,11,4,15,5,12,10,3,2,1/CRV:4.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.1,17.1/rA:34OO1O1CCCCC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s7;s1s2s6;s8;s9s11;s6;s11;s3s12;s9;s14s15;s14;s4;s5;s6;s7;s7;s8;s13;s13;s13;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3590.inp" -scrdir="/scratch/" chk=000182261.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 000182261 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 13 13 13 14 14 15 16 16 16 17 18 18 18 5 10 10 15 5 6 8 19 7 20 10 13 21 9 22 23 11 24 12 16 12 14 15 25 26 27 17 18 17 28 29 30 31 32 33 34 1.4626 1.391 1.1991 1.2068 1.5553 1.5587 1.4967 1.1237 1.5243 1.1166 1.5257 1.5214 1.1192 1.5057 1.1147 1.1156 1.339 1.0936 1.3469 1.4847 1.4752 1.502 1.5034 1.0961 1.0998 1.1004 1.3504 1.4776 1.4967 1.0978 1.1037 1.1088 1.0752 1.1007 1.1009 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 8 1 1 1 4 4 7 4 4 4 10 10 13 5 5 5 9 9 22 4 4 11 7 7 12 1 1 2 8 8 12 9 9 11 6 6 6 25 25 26 11 11 17 3 3 12 9 9 9 28 28 29 14 14 15 14 14 14 32 32 33 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 10 6 8 19 8 19 19 4 7 20 7 20 20 10 13 21 13 21 21 9 22 23 22 23 23 11 24 24 12 16 16 2 6 6 12 14 14 11 15 15 25 26 27 26 27 27 17 18 18 12 17 17 28 29 30 29 30 30 15 31 31 32 33 34 33 34 34 111.9718 105.1504 118.3133 105.9649 113.0269 107.0044 106.6925 106.9158 106.5214 102.9994 119.9795 109.9336 109.0818 105.0549 116.7429 108.8063 109.1612 108.1355 108.6248 116.6387 108.7454 107.1602 108.237 109.896 105.6156 127.102 113.0078 119.6868 120.4078 116.2209 123.2513 118.4206 110.4447 131.1141 128.0227 125.5571 105.8403 126.0851 127.24 106.2462 111.6071 110.9706 112.1231 107.6917 107.1899 107.0085 109.813 122.4736 127.688 127.6565 127.0595 105.2676 112.7945 110.5408 112.6857 107.1783 106.8936 106.3732 110.3963 128.8645 120.7349 111.6883 112.23 111.4528 107.0401 107.3023 106.8254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 6 6 19 19 1 1 1 4 4 4 20 20 20 4 4 13 13 21 21 4 4 4 10 10 10 21 21 21 5 5 22 22 23 23 4 4 24 24 7 7 16 16 7 7 7 12 12 12 8 8 14 14 8 8 12 12 9 9 11 11 11 11 18 18 11 11 11 17 17 17 3 3 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 5 5 5 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 4 7 20 2 6 1 7 20 1 7 20 1 7 20 10 13 21 10 13 21 10 13 21 11 24 11 24 11 24 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 12 16 12 16 12 16 12 14 12 14 11 15 11 15 28 29 30 28 29 30 9 15 9 15 17 18 17 18 3 17 3 17 15 31 15 31 32 33 34 32 33 34 14 31 14 31 -6.087 123.3322 -121.9315 -178.7965 2.671 6.8559 -114.3816 117.9801 134.1705 12.9329 -114.7054 -106.2599 132.5025 4.8642 -5.2659 115.8075 -120.8673 -135.7318 -14.6584 108.6668 107.1163 -131.8102 -8.4851 -44.2881 140.9627 79.1855 -95.5637 -163.4791 21.7717 -69.5234 167.7963 54.0744 51.9087 -70.7717 175.5065 179.9356 57.2552 -56.4666 1.8677 -176.4192 -124.0607 57.6524 117.9319 -60.355 62.9884 -176.8889 -57.2869 -178.1299 -58.0072 61.5948 -60.4302 59.6926 179.2946 -65.6101 118.2446 57.3339 -118.8114 172.2102 -3.9351 4.5284 -165.4784 178.9641 8.9573 8.554 -162.8797 -175.5816 12.9847 54.3795 -65.5929 175.5319 -121.6449 118.3827 -0.4925 31.2459 -155.8491 -157.1925 15.7124 159.5566 -18.7388 -12.2741 169.4304 -19.5196 159.082 167.6832 -13.7151 3.5308 -177.2328 -178.2864 0.9499 -52.2982 -172.5124 67.7138 129.7284 9.5142 -110.2596 -174.9813 5.7105 6.406 -172.9023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9229 LenP2D= 31045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.66D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00273 0.00365 0.00719 0.00850 0.00957 0.01020 0.01260 0.01385 0.01428 0.01576 0.01717 0.01855 0.01990 0.02472 0.02553 0.03161 0.03383 0.03946 0.04050 0.04420 0.04694 0.04923 0.05457 0.05472 0.05559 0.05822 0.06301 0.07145 0.07285 0.07342 0.07384 0.07544 0.08005 0.10079 0.10208 0.11262 0.13721 0.15055 0.15811 0.15988 0.15993 0.16001 0.16004 0.16022 0.16025 0.16067 0.16175 0.16287 0.17770 0.18768 0.21558 0.21778 0.23440 0.23873 0.24544 0.24735 0.24974 0.25224 0.25342 0.25668 0.28242 0.28954 0.29217 0.29933 0.30611 0.31065 0.31363 0.31574 0.31645 0.31876 0.31965 0.32055 0.32184 0.32629 0.32799 0.33325 0.33453 0.33559 0.33581 0.33648 0.33730 0.33825 0.33912 0.34187 0.34308 0.34418 0.34690 0.35423 0.36895 0.41558 0.51931 0.54580 0.55877 0.83269 1.05078 RFO step: Lambda=-1.54259071D-07. 1 2 3 0.00121366 0.00000127 0.00000000 0.00000192 0.00000151 0.00000151 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 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 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 2.83895 2.67103 2.34259 2.39991 2.93094 2.97986 2.85469 2.09424 2.89696 2.09656 2.91355 2.90333 2.10164 2.88226 2.09948 2.08746 2.59166 2.07771 2.59442 2.85446 2.81164 2.82435 2.86441 2.08768 2.08507 2.08463 2.59976 2.84311 2.80253 2.09411 2.09606 2.07726 2.06304 2.09163 2.08223 2.09243 1.89755 1.74924 2.06136 1.90122 1.95765 1.89783 1.88883 1.83947 1.90125 1.85059 2.08130 1.88294 1.89526 1.79921 2.07569 1.87018 1.96358 1.84255 1.89689 2.04521 1.86894 1.88715 1.90288 1.89159 1.85981 2.28780 1.96417 2.02833 2.12731 2.00092 2.15401 2.13526 1.90387 2.24396 2.29258 2.12160 1.86680 2.22588 2.19594 1.85420 1.94123 1.91093 1.94214 1.89354 1.89838 1.87583 1.91383 2.16562 2.20312 2.24275 2.18771 1.85233 1.92968 1.90106 1.95918 1.85695 1.91730 1.89645 1.93185 2.21316 2.13811 1.94325 1.93865 1.94315 1.88685 1.86688 1.88202 0.41147 2.66412 -1.58235 3.11217 -0.01567 -0.61272 -2.75386 1.35852 1.51781 -0.62333 -2.79414 -2.60263 1.53942 -0.63139 0.58864 2.77506 -1.35060 -1.61372 0.57270 2.73023 2.58113 -1.51563 0.64189 -0.11286 3.11487 1.90784 -1.14761 -2.28176 0.94597 -0.81722 -2.95990 1.32529 1.29313 -0.84955 -2.84755 -2.82523 1.31528 -0.68272 -0.37510 2.78135 -2.63243 0.52402 1.58453 -1.54221 1.09240 -3.09827 -1.02718 -3.08594 -0.99343 1.07766 -1.05194 1.04057 3.11166 -0.92845 2.25839 1.19670 -1.89965 -3.06868 0.11816 0.09305 -2.96735 -3.13722 0.08556 0.04662 -2.94858 3.13894 0.14373 0.85679 -1.17775 3.00446 -2.23878 2.00987 -0.09111 0.29700 -2.96810 -2.91690 0.10118 2.99933 -0.10665 -0.07857 3.09863 -0.18004 2.93227 3.08232 -0.08856 0.02171 -3.10850 3.12674 -0.00347 -1.01572 -3.11961 1.06589 2.16744 0.06356 -2.03413 -3.12718 0.00361 0.04251 -3.10988 0.00008 -0.00001 0.00010 -0.00006 0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00008 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00019 -0.00033 0.00004 -0.00005 0.00010 0.00012 -0.00013 0.00002 -0.00001 -0.00003 -0.00008 -0.00009 0.00004 -0.00004 0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00020 0.00011 0.00003 -0.00013 0.00005 -0.00007 0.00001 0.00007 -0.00015 -0.00012 -0.00021 0.00026 0.00015 0.00008 0.00009 -0.00018 0.00008 -0.00010 0.00000 -0.00035 0.00000 -0.00001 0.00005 0.00009 0.00026 -0.00012 0.00009 0.00000 -0.00019 0.00013 0.00006 0.00000 0.00005 -0.00006 -0.00013 0.00013 0.00001 -0.00016 0.00010 -0.00001 -0.00005 -0.00010 0.00008 0.00002 0.00005 0.00000 -0.00001 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0.00021 0.00003 0.00022 0.00003 0.00007 -0.00006 -0.00008 0.00005 -0.00002 -0.00002 -0.00010 0.00000 0.00006 -0.00023 0.00007 0.00003 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00005 0.00014 -0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00004 0.00009 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00015 -0.00014 -0.00010 0.00018 -0.00010 0.00012 0.00005 -0.00010 0.00006 -0.00010 0.00000 0.00009 0.00003 -0.00012 0.00021 -0.00031 0.00000 -0.00009 0.00025 0.00002 0.00001 -0.00006 -0.00005 0.00009 -0.00002 -0.00003 0.00010 -0.00006 -0.00008 0.00013 -0.00005 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00006 0.00013 -0.00019 0.00009 0.00021 -0.00010 -0.00005 0.00008 0.00002 -0.00017 -0.00002 -0.00011 0.00011 -0.00005 0.00012 -0.00007 -0.00005 0.00009 -0.00002 -0.00003 0.00010 -0.00008 0.00003 0.00013 -0.00016 0.00010 -0.00003 -0.00013 0.00003 0.00009 -0.00004 0.00049 0.00046 0.00047 0.00003 -0.00008 -0.00067 -0.00066 -0.00079 -0.00095 -0.00094 -0.00107 -0.00080 -0.00080 -0.00093 0.00060 0.00064 0.00087 0.00086 0.00090 0.00112 0.00078 0.00082 0.00105 0.00094 0.00079 0.00060 0.00045 0.00072 0.00057 0.00039 0.00043 0.00047 0.00030 0.00034 0.00039 0.00046 0.00050 0.00054 -0.00033 -0.00044 -0.00051 -0.00062 -0.00075 -0.00087 0.00064 0.00081 0.00050 0.00064 0.00081 0.00050 0.00069 0.00086 0.00055 0.00032 0.00021 0.00031 0.00020 0.00031 0.00021 -0.00021 -0.00057 -0.00005 -0.00041 -0.00001 -0.00030 0.00011 -0.00018 -0.00081 -0.00079 -0.00074 -0.00091 -0.00090 -0.00084 -0.00031 -0.00009 0.00001 0.00024 -0.00005 0.00034 -0.00034 0.00005 0.00018 0.00018 -0.00007 -0.00007 0.00031 0.00006 -0.00010 -0.00035 0.00183 0.00175 0.00191 0.00229 0.00221 0.00237 -0.00015 0.00008 -0.00015 0.00008 0.00041 -0.00029 0.00011 -0.00011 0.00002 0.00017 -0.00016 0.00000 -0.00010 -0.00003 -0.00002 -0.00032 0.00010 -0.00001 0.00002 -0.00005 0.00004 0.00003 -0.00003 0.00001 -0.00008 0.00009 -0.00003 -0.00007 0.00003 0.00000 -0.00003 0.00002 0.00010 -0.00005 0.00001 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00007 0.00005 -0.00005 0.00005 0.00005 -0.00003 -0.00009 -0.00022 -0.00020 0.00034 0.00018 -0.00004 0.00031 -0.00049 0.00008 -0.00019 0.00025 -0.00032 0.00001 -0.00007 0.00000 0.00018 0.00025 -0.00015 0.00019 -0.00007 -0.00026 0.00026 0.00001 0.00000 0.00005 -0.00005 -0.00006 0.00014 -0.00005 -0.00003 -0.00009 0.00008 0.00016 -0.00020 0.00004 0.00010 0.00007 -0.00018 -0.00002 -0.00014 0.00015 -0.00005 0.00012 -0.00008 0.00002 0.00005 -0.00006 0.00002 0.00016 -0.00021 0.00002 0.00008 -0.00010 0.00004 0.00001 -0.00012 0.00003 0.00005 -0.00001 -0.00051 -0.00084 -0.00079 0.00028 0.00067 0.00020 0.00049 0.00009 0.00007 0.00036 -0.00004 0.00014 0.00043 0.00003 0.00022 0.00049 0.00063 0.00035 0.00062 0.00076 0.00028 0.00056 0.00069 -0.00136 -0.00091 -0.00150 -0.00105 -0.00143 -0.00098 0.00110 0.00131 0.00105 0.00083 0.00104 0.00078 0.00131 0.00151 0.00126 -0.00055 -0.00013 -0.00095 -0.00053 -0.00118 -0.00075 0.00236 0.00246 0.00213 0.00262 0.00272 0.00239 0.00259 0.00269 0.00236 -0.00058 -0.00079 -0.00079 -0.00100 -0.00040 -0.00060 0.00086 0.00039 0.00041 -0.00007 -0.00043 0.00002 -0.00020 0.00025 -0.00127 -0.00134 -0.00108 -0.00147 -0.00154 -0.00128 0.00048 0.00009 0.00092 0.00053 -0.00013 0.00025 -0.00050 -0.00012 -0.00027 -0.00075 0.00011 -0.00037 0.00027 0.00022 -0.00013 -0.00017 0.00183 0.00176 0.00185 0.00228 0.00221 0.00229 -0.00040 -0.00035 0.00006 0.00011 2.83936 2.67073 2.34271 2.39980 2.93096 2.98003 2.85454 2.09424 2.89686 2.09653 2.91353 2.90301 2.10175 2.88225 2.09949 2.08742 2.59170 2.07774 2.59439 2.85447 2.81155 2.82444 2.86438 2.08761 2.08510 2.08463 2.59972 2.84312 2.80262 2.09406 2.09607 2.07730 2.06301 2.09161 2.08221 2.09242 1.89759 1.74921 2.06130 1.90127 1.95760 1.89788 1.88889 1.83944 1.90116 1.85038 2.08109 1.88328 1.89544 1.79917 2.07599 1.86969 1.96366 1.84236 1.89714 2.04489 1.86895 1.88707 1.90289 1.89176 1.86006 2.28765 1.96436 2.02826 2.12705 2.00118 2.15401 2.13525 1.90392 2.24391 2.29252 2.12174 1.86675 2.22585 2.19584 1.85427 1.94139 1.91072 1.94218 1.89365 1.89845 1.87565 1.91381 2.16548 2.20327 2.24270 2.18783 1.85225 1.92971 1.90111 1.95912 1.85697 1.91747 1.89625 1.93188 2.21324 2.13801 1.94328 1.93866 1.94303 1.88688 1.86693 1.88202 0.41096 2.66328 -1.58314 3.11246 -0.01500 -0.61252 -2.75337 1.35861 1.51788 -0.62297 -2.79418 -2.60248 1.53985 -0.63136 0.58886 2.77555 -1.34997 -1.61337 0.57333 2.73099 2.58141 -1.51508 0.64258 -0.11422 3.11396 1.90635 -1.14866 -2.28319 0.94499 -0.81612 -2.95860 1.32633 1.29396 -0.84852 -2.84677 -2.82391 1.31680 -0.68146 -0.37565 2.78122 -2.63338 0.52349 1.58336 -1.54296 1.09477 -3.09581 -1.02505 -3.08332 -0.99071 1.08005 -1.04936 1.04325 3.11402 -0.92904 2.25760 1.19591 -1.90064 -3.06908 0.11755 0.09392 -2.96696 -3.13681 0.08549 0.04619 -2.94857 3.13874 0.14398 0.85552 -1.17909 3.00338 -2.24024 2.00833 -0.09239 0.29748 -2.96800 -2.91599 0.10171 2.99920 -0.10640 -0.07907 3.09851 -0.18030 2.93152 3.08243 -0.08893 0.02199 -3.10828 3.12662 -0.00365 -1.01389 -3.11784 1.06773 2.16972 0.06577 -2.03183 -3.12759 0.00326 0.04257 -3.10977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.006382 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.999451e-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 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 13 13 13 14 14 15 16 16 16 17 18 18 18 5 10 10 15 5 6 8 19 7 20 10 13 21 9 22 23 11 24 12 16 12 14 15 25 26 27 17 18 17 28 29 30 31 32 33 34 1.5023 1.4134 1.2396 1.27 1.551 1.5769 1.5106 1.1082 1.533 1.1095 1.5418 1.5364 1.1121 1.5252 1.111 1.1046 1.3714 1.0995 1.3729 1.5105 1.4879 1.4946 1.5158 1.1048 1.1034 1.1031 1.3757 1.5045 1.483 1.1082 1.1092 1.0992 1.0917 1.1068 1.1019 1.1073 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 5 5 5 5 6 6 8 1 1 1 4 4 7 4 4 4 10 10 13 5 5 5 9 9 22 4 4 11 7 7 12 1 1 2 8 8 12 9 9 11 6 6 6 25 25 26 11 11 17 3 3 12 9 9 9 28 28 29 14 14 15 14 14 14 32 32 33 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 10 6 8 19 8 19 19 4 7 20 7 20 20 10 13 21 13 21 21 9 22 23 22 23 23 11 24 24 12 16 16 2 6 6 12 14 14 11 15 15 25 26 27 26 27 27 17 18 18 12 17 17 28 29 30 29 30 30 15 31 31 32 33 34 33 34 34 108.7213 100.2242 118.1075 108.9317 112.1651 108.7375 108.2222 105.3938 108.9338 106.0311 119.2496 107.8842 108.5905 103.0873 118.9282 107.1535 112.5048 105.5701 108.6838 117.1819 107.0823 108.1257 109.0273 108.3799 106.5593 131.0813 112.5389 116.2149 121.8861 114.6442 123.4155 122.3413 109.0837 128.5695 131.3551 121.5587 106.96 127.5336 125.8179 106.2377 111.2246 109.488 111.2766 108.4921 108.7693 107.477 109.6546 124.0809 126.2294 128.5 125.3467 106.1307 110.5627 108.9226 112.2525 106.3955 109.8534 108.6588 110.6871 126.8049 122.5047 111.3398 111.0764 111.3344 108.1088 106.9643 107.832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 6 6 19 19 1 1 1 4 4 4 20 20 20 4 4 13 13 21 21 4 4 4 10 10 10 21 21 21 5 5 22 22 23 23 4 4 24 24 7 7 16 16 7 7 7 12 12 12 8 8 14 14 8 8 12 12 9 9 11 11 11 11 18 18 11 11 11 17 17 17 3 3 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 5 5 5 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 4 7 20 2 6 1 7 20 1 7 20 1 7 20 10 13 21 10 13 21 10 13 21 11 24 11 24 11 24 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 12 16 12 16 12 16 12 14 12 14 11 15 11 15 28 29 30 28 29 30 9 15 9 15 17 18 17 18 3 17 3 17 15 31 15 31 32 33 34 32 33 34 14 31 14 23.5757 152.6431 -90.6619 178.3145 -0.8979 -35.1064 -157.7846 77.8373 86.9638 -35.7144 -160.0925 -149.1196 88.2022 -36.176 33.7264 158.9993 -77.3835 -92.4595 32.8134 156.4306 147.8878 -86.8393 36.7779 -6.4664 178.4689 109.3114 -65.7534 -130.7352 54.2 -46.8234 -169.5899 75.9333 74.0907 -48.6758 -163.1526 -161.8735 75.36 -39.1168 -21.4915 159.3596 -150.8273 30.0239 90.787 -88.3619 62.5902 -177.5178 -58.8532 -176.8113 -56.9192 61.7454 -60.272 59.6201 178.2847 -53.1964 129.396 68.5657 -108.8418 -175.8225 6.77 5.3316 -170.0166 -179.7497 4.9021 2.6713 -168.9414 179.8481 8.2354 49.0904 -67.4801 172.1426 -128.2724 115.1571 -5.2201 17.0169 -170.0595 -167.1263 5.7974 171.8492 -6.1106 -4.5018 177.5385 -10.3153 168.0066 176.6042 -5.0739 1.2441 -178.1042 179.1493 -0.199 -58.1967 -178.7403 61.0709 124.1853 3.6418 -116.547 -179.1745 0.2068 2.4356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 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2.475550 4.814621 5.995470 4.344329 7.234867 7.444618 6.759326 3.736478 0.000000 6.915042 7.260000 5.151896 5.630452 6.614110 6.251510 6.599575 4.134686 5.878143 6.727330 3.554206 4.543458 5.782025 2.161009 4.155257 6.988657 2.715910 1.101868 6.072829 7.598215 7.255166 6.480272 7.667082 3.714534 5.824548 6.636532 4.874286 7.657635 7.694787 6.769845 2.648266 1.788117 0.000000 5.798489 5.844220 5.571210 4.402510 5.585877 4.730398 5.959602 3.052395 5.515468 5.344058 2.982471 4.286358 4.063009 2.168343 4.405185 6.816921 3.274003 1.107265 4.875961 6.503223 5.713736 5.955137 7.046994 2.420228 4.098307 4.891550 3.159356 7.557856 7.343794 6.825766 3.669274 1.779414 1.785322 0.000000 0.5794245 0.3690718 0.2780439 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= 209 209 210 210 210 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9143 LenP2D= 30460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.09D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -805.410159861572 -805.531044412650 -0.120884551077 -805.605163538164 -0.074119125515 -804.995213926568 0.609949611597 -805.732114168422 -0.736900241855 -805.774608497647 -0.042494329225 -805.783930461963 -0.009321964316 -805.784501244846 -0.000570782883 -805.784555403752 -0.000054158906 -805.784567103968 -0.000011700216 -805.784670888175 -0.000103784207 -805.784671521105 -0.000000632930 -805.784671456054 0.000000065051 -805.784671823988 -0.000000367933 -805.784671850729 -0.000000026741 -805.784671852288 -0.000000001559 -805.784671852432 -0.000000000145 -805.784671852497 -0.000000000065 -805.784671852511 -0.000000000014 -805.784671853 19 8.028971316519e+02 -4.597943368120e+03 1.629761404330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78088821e-01 -1.70066871e+00 2.18027418e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001657740 0.009308212 0.001099316 -0.038952577 0.014777270 -0.058043466 0.039654117 0.042104341 -0.067409856 -0.009345306 -0.004648009 0.017490540 -0.004566481 0.009984303 0.017639323 -0.012798188 -0.004283508 0.000323808 0.005533459 0.006462617 0.014877328 -0.017828447 -0.007136249 0.020604897 -0.004571962 0.016667310 0.002800163 0.019753240 -0.012428164 0.041007558 0.034224312 0.001241767 -0.009357980 -0.003567645 -0.021752891 -0.004693649 0.004642863 -0.005691885 -0.012755855 -0.017823260 0.002085781 0.013810926 -0.030990728 -0.040928813 0.057217390 0.012566760 0.006026269 -0.019807919 0.006795638 0.016625436 -0.012689254 0.003821261 -0.014647783 0.004140738 0.006160491 0.003128438 -0.008211284 0.007337183 -0.004056139 -0.001806837 0.005930414 0.005119669 -0.003510734 -0.003355488 -0.001011023 -0.001423492 -0.000777495 -0.006426037 -0.001832197 0.002442908 -0.005263915 -0.001292089 0.000268382 -0.004692067 0.001378700 -0.003678067 0.001337654 -0.001003534 0.000577253 0.001153997 0.000208871 -0.000061043 0.004842986 0.005934380 -0.004160702 0.002055801 0.002213192 -0.002933604 -0.000673644 0.004278679 0.008569567 -0.008193582 -0.003213771 -0.001706509 0.001135653 0.003280111 0.001307352 -0.000071775 -0.001649246 -0.004125441 -0.002152018 0.000395241 0.067409856 0.016615885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.808324013725 -805.808343870498 -0.000019856773 -805.808342461257 0.000001409242 -805.808344018278 -0.000001557022 -805.808344040962 -0.000000022684 -805.808344046948 -0.000000005986 -805.808344047843 -0.000000000895 -805.808344047885 -0.000000000041 -805.808344047902 -0.000000000018 -805.808344048 9 8.018891292903e+02 -4.531917702557e+03 1.597403795067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808261 -18.764811 -18.742944 -10.030110 -9.984430 -9.978173 -9.945660 -9.945068 -9.940750 -9.940380 -9.934006 -9.927585 -9.924864 -9.915916 -9.912691 -9.909029 -9.905476 -9.885626 -1.009727 -0.945523 -0.933682 -0.806166 -0.772511 -0.755293 -0.708407 -0.696515 -0.679252 -0.645851 -0.623390 -0.600301 -0.587874 -0.538245 -0.532365 -0.506661 -0.486104 -0.480053 -0.460322 -0.430493 -0.425312 -0.417228 -0.409531 -0.402783 -0.394954 -0.387516 -0.382742 -0.375831 -0.372708 -0.367411 -0.356718 -0.355061 -0.349149 -0.347591 -0.343633 -0.339706 -0.326500 -0.324030 -0.316418 -0.302353 -0.298311 -0.290972 -0.256827 -0.233645 -0.228991 -0.208281 -0.191437 -0.101056 -0.080932 -0.050744 0.035367 0.035814 0.055151 0.059870 0.066721 0.085421 0.090685 0.103488 0.106354 0.112820 0.113990 0.121478 0.126586 0.128977 0.137024 0.143989 0.146597 0.151156 0.154510 0.158397 0.164697 0.166755 0.175913 0.181996 0.192456 0.197662 0.206530 0.209358 0.217817 0.220513 0.224084 0.227461 0.232213 0.242926 0.249927 0.261098 0.271100 0.280166 0.287511 0.292239 0.301609 0.308938 0.312412 0.317064 0.327873 0.333856 0.341462 0.352687 0.361369 0.368585 0.373916 0.376650 0.386401 0.397425 0.399966 0.413292 0.419330 0.423151 0.427941 0.442009 0.448482 0.449334 0.457585 0.469692 0.493866 0.500034 0.502328 0.509036 0.519054 0.535577 0.540162 0.545657 0.556399 0.565363 0.598592 0.606249 0.613714 0.626534 0.652775 0.719648 0.724301 0.732016 0.759496 0.776159 0.785922 0.800620 0.824051 0.824924 0.836582 0.865971 0.878401 0.887237 0.906630 0.910881 0.923883 0.940762 0.957445 0.978054 0.987859 0.994375 1.020568 1.049688 1.060663 1.062439 1.070155 1.077953 1.105755 1.106803 1.118307 1.134752 1.147835 1.159085 1.175460 1.197591 1.215661 1.243051 1.263554 1.294549 1.312318 1.344423 1.370915 1.394892 1.496283 1.670481 1.710999 1.777288 22.324919 22.415290 22.502476 22.541984 22.553512 22.567962 22.603782 22.617405 22.629860 22.639981 22.658685 22.671563 22.722155 22.756042 22.776091 41.513041 41.556987 41.567192 29.115330 29.116790 29.117139 15.956380 15.958764 15.955302 15.956840 15.957078 15.954938 15.955719 15.953135 15.954291 15.955183 15.951925 15.955483 15.952914 15.956560 15.954734 2.456117 2.719557 2.623032 1.529669 1.536129 1.464253 1.561532 1.594184 1.448768 1.450227 1.519193 1.657932 1.528629 1.672172 1.540784 1.549061 1.225120 1.280929 1.401944 1.277461 1.388393 1.367555 1.190970 1.366542 1.005267 1.307900 1.457475 1.833667 1.350922 1.289443 1.333241 1.364575 1.242669 1.372609 1.856476 1.410127 1.445664 1.439387 1.655662 1.818116 1.538492 1.470412 2.313000 1.461207 2.104861 1.523274 2.321462 1.731027 1.478481 2.234388 2.063194 1.723914 1.504234 1.271014 1.304685 1.346723 1.229258 1.314981 1.375996 1.241546 1.425881 1.271334 1.447071 1.341963 1.467014 1.169215 1.302251 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 O 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0.98113 0.84531 1.06980 1.23649 1.06734 0.36319 0.42314 0.21815 1.13253 0.85915 0.97577 0.86600 1.12955 1.23056 1.00480 0.32529 0.36345 0.33863 1.17430 0.81401 0.72067 0.62530 0.87004 0.85639 0.90794 0.05620 -0.01130 0.17357 1.17449 0.81395 0.74249 0.60039 0.92830 0.90563 0.69761 0.14110 0.06022 0.00508 1.17433 0.81406 0.72423 0.60238 0.88900 0.88029 0.85308 0.12299 0.08510 0.06035 1.17423 0.81410 0.72217 0.69706 0.85801 0.92893 0.90767 0.08886 0.21408 0.18910 1.17437 0.81393 0.74204 0.59828 0.89504 0.92168 0.78115 0.03167 0.16203 0.22465 1.17451 0.81377 0.76088 0.43629 0.82366 0.93499 0.76260 -0.01300 -0.10854 0.05991 1.17467 0.81391 0.80351 0.26454 0.73838 0.80263 0.88652 0.14180 0.13320 0.04881 1.17439 0.81371 0.75092 0.50798 0.90816 0.89297 0.79299 -0.03127 -0.20306 0.15661 1.17431 0.81371 0.74175 0.52192 0.86465 0.91107 0.84223 0.06886 -0.07710 0.14911 1.17422 0.81432 0.72369 0.71606 0.93983 0.85367 0.92356 0.24259 0.14279 0.20465 1.17448 0.81386 0.76448 0.38959 0.87942 0.90445 0.76441 -0.02616 -0.13093 0.15008 1.17460 0.81374 0.78843 0.34560 0.84218 0.89802 0.73827 0.14550 0.11609 0.16136 1.17416 0.81426 0.72179 0.74924 0.94586 0.87634 0.92256 0.24393 0.18797 0.21303 1.17439 0.81399 0.75143 0.59045 0.90611 0.90217 0.80459 0.17918 0.18440 0.21583 1.17416 0.81430 0.72172 0.73567 0.93876 0.87709 0.92691 0.26526 0.15882 0.21750 0.51293 0.25323 0.51793 0.24820 0.50963 0.23190 0.50458 0.26454 0.51288 0.25236 0.51768 0.24399 0.51025 0.27882 0.50702 0.23946 0.50944 0.25145 0.50757 0.26832 0.50240 0.24825 0.50123 0.19058 0.51105 0.21850 0.50589 0.25694 0.50977 0.24103 0.50529 0.25799 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.213995 -0.196226 -0.225747 -0.187139 -0.069238 -0.205808 -0.594219 -0.344838 0.354931 0.192040 0.236604 -0.010512 -0.735380 0.316309 -0.023798 -0.849148 -0.522549 -0.830190 0.233845 0.233871 0.258461 0.230883 0.234758 0.238334 0.210925 0.253519 0.239109 0.224116 0.249345 0.308194 0.270451 0.237171 0.249204 0.236718 0.00000 -1.00201346e+00 -1.16026632e+00 2.62553287e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5469 -2.9491 6.6734 7.7278 -116.8461 -93.3481 -112.7066 -3.3724 -7.8612 6.4105 -9.2125 14.2855 -5.0730 -3.3724 -7.8612 6.4105 -54.1185 -2.3400 10.5475 13.0855 -36.6001 47.6701 8.4113 -0.3673 6.3382 1.5916 -3206.2591 -1844.9486 -676.2833 -108.5156 -13.3580 -35.6487 18.6899 -34.9602 20.1549 -797.7450 -706.0168 -423.5059 62.6226 -0.9254 -4.9282 0 -805.808344 9.097E-9 4.062E-5 -6.8492332,10.6208833,-3.7716501,-2.5073306,-5.8445858,4.7660683 C01 [X(C15H16O3)] -1.0020135 -1.1602663 2.6255329 @ -0.000041043 0.000016518 -0.000087026 -0.000043269 0.000002198 -0.000091585 -0.000036123 -0.000023455 0.000042332 0.000024919 0.000023609 0.000064911 0.000036073 0.000027287 0.000086199 -0.000007685 -0.000166966 -0.000087149 -0.000000019 -0.000031772 0.000024661 -0.000064335 0.000028379 0.000017144 0.000020668 0.000068281 -0.000000224 0.000056178 -0.000023136 0.000105779 -0.000010896 0.000060314 -0.000011871 -0.000037608 -0.000085471 0.000031003 -0.000000328 0.000051048 0.000070622 0.000102811 -0.000008827 -0.000010872 0.000027441 0.000066986 -0.000106948 0.000016254 -0.000002920 -0.000012007 -0.000049349 -0.000048672 0.000020186 -0.000028672 -0.000029902 0.000023664 0.000023885 -0.000004356 0.000003265 0.000002831 0.000019245 -0.000017626 0.000005679 0.000046107 0.000047389 0.000005626 -0.000024802 -0.000005568 -0.000019336 -0.000014046 -0.000008618 0.000017342 -0.000016717 -0.000007086 0.000002686 0.000010801 -0.000013825 0.000008952 0.000011453 -0.000013283 -0.000006684 0.000000591 -0.000000427 -0.000023546 0.000004499 -0.000012262 0.000000455 0.000003051 -0.000013783 -0.000000888 -0.000008656 -0.000011973 0.000003974 0.000024288 -0.000008769 -0.000005405 0.000009283 -0.000007348 0.000003753 0.000008343 0.000008222 0.000015657 0.000007417 -0.000017131 228.1586999999999 AuxInfo=1/0/N:18,16,13,17,7,8,14,9,6,11,4,15,5,12,10,3,2,1/CRV:4.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.1,17.1/rA:34OO1O1CCCCC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s7;s1s2s6;s8;s9s11;s6;s11;s3s12;s9;s14s15;s14;s4;s5;s6;s7;s7;s8;s13;s13;s13;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000182261 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,13,17,7,8,14,9,6,11,4,15,5,12,10,3,2,1/CRV:4.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.1,17.1/rA:34OO1O1CCCCC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s7;s1s2s6;s8;s9s11;s6;s11;s3s12;s9;s14s15;s14;s4;s5;s6;s7;s7;s8;s13;s13;s13;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4548.inp" -scrdir="/scratch/" chk=000182261-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 000182261 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000215 0.000051 0.025710 0.007292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.614238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.8164580160 212 496 212 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,13,17,7,8,14,9,6,11,4,15,5,12,10,3,2,1/CRV:4.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.1,17.1/rA:34OO1O1CCCCC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s7;s1s2s6;s8;s9s11;s6;s11;s3s12;s9;s14s15;s14;s4;s5;s6;s7;s7;s8;s13;s13;s13;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325778 0.000000 5.398728 6.591595 0.000000 2.428892 3.636302 5.834629 0.000000 1.502307 3.556387 5.506537 1.550985 0.000000 2.408301 2.509388 6.673455 1.576876 2.400068 0.000000 2.470138 4.731114 4.631826 2.660672 1.533003 3.833589 0.000000 3.279087 4.265858 4.965282 1.510638 2.625883 2.562417 3.121046 0.000000 2.933416 4.909642 3.117832 3.404586 2.610107 4.467108 1.525228 3.246106 0.000000 1.413447 1.239646 6.127373 2.442264 2.370201 1.541783 3.655397 3.259195 4.042250 0.000000 3.598002 4.726480 3.643416 2.624065 3.163142 3.638744 3.087711 1.371445 2.566612 3.862480 0.000000 3.404404 4.907521 2.511400 3.348903 3.165563 4.364488 2.534448 2.605953 1.372906 4.115618 1.487854 0.000000 3.718622 2.999606 7.215480 2.681558 3.834838 1.536377 5.144167 2.992526 5.527609 2.559470 4.053707 5.080635 0.000000 4.956396 5.718960 3.564525 3.959097 4.651117 4.788586 4.505720 2.502037 3.725918 5.043981 1.494582 2.396835 4.799212 0.000000 4.697902 5.872593 1.269979 4.749608 4.660911 5.634486 3.963649 3.750908 2.572574 5.293657 2.402610 1.515780 6.105035 2.352343 0.000000 3.819486 5.754520 3.008867 4.827530 3.778149 5.762496 2.555256 4.746809 1.510516 5.069299 3.954301 2.539810 6.873417 4.892922 3.097135 0.000000 5.443346 6.280394 2.447741 4.956693 5.313637 5.778798 4.874666 3.632868 3.719069 5.724408 2.347249 2.397096 5.902289 1.375731 1.483033 4.516093 0.000000 5.963849 6.389840 4.967823 4.546474 5.593314 5.202355 5.685274 3.059115 5.124421 5.765480 2.649035 3.847562 4.811643 1.504506 3.813470 6.368277 2.569583 0.000000 3.337058 4.538730 6.663946 1.108223 2.179228 2.199415 3.142185 2.134758 4.132692 3.351712 3.347496 4.154315 3.148833 4.586493 5.557589 5.539446 5.678787 4.976390 0.000000 2.099614 3.973640 6.528057 2.166402 1.109451 2.747430 2.159957 3.509075 3.511797 2.842583 4.209352 4.227714 4.265476 5.694126 5.729997 4.491815 6.399658 6.548740 2.344126 0.000000 2.876194 2.975980 7.626527 2.181250 2.739283 1.112143 4.258529 3.454923 5.165836 2.129426 4.609277 5.266510 2.166112 5.817221 6.617765 6.392376 6.826628 6.186258 2.357057 2.621660 0.000000 3.409277 5.582732 5.018007 2.812617 2.141260 4.244211 1.110995 3.132383 2.159982 4.423582 3.188164 2.897090 5.470161 4.515863 4.267508 3.202530 4.996675 5.564763 2.944002 2.562551 4.605321 0.000000 2.825830 5.147822 5.164333 3.548702 2.150343 4.539075 1.104638 4.198656 2.146869 4.165401 4.159159 3.413050 5.958524 5.550331 4.717465 2.528329 5.791983 6.774245 3.938727 2.338666 4.786145 1.775975 0.000000 4.194683 4.781662 5.714675 2.182697 3.573633 2.886442 4.176646 1.099476 4.313568 3.883074 2.102826 3.534139 2.792111 2.656653 4.455000 5.808608 3.983389 2.617225 2.465935 4.324771 3.719266 4.059535 5.247797 0.000000 4.551552 4.066698 7.865413 2.990269 4.357328 2.193140 5.629922 3.236896 6.130506 3.521573 4.448341 5.646746 1.104751 5.095554 6.683963 7.554977 6.333788 4.848768 3.086326 4.675744 2.520003 5.754523 6.483052 2.724681 0.000000 4.132107 2.790960 7.938400 3.601277 4.529851 2.170012 5.920107 4.040976 6.303380 2.777855 5.014973 5.922939 1.103373 5.725674 6.900125 7.551615 6.743591 5.731386 4.072253 4.845418 2.488857 6.357795 6.630259 3.881572 1.791967 0.000000 3.899408 3.165067 6.528558 2.963232 4.112823 2.192575 5.210279 2.733657 5.288319 2.843241 3.521313 4.604449 1.103140 4.010476 5.416115 6.620765 5.066295 3.977292 3.617342 4.777388 3.096642 5.560322 6.113903 2.472888 1.794894 1.779169 0.000000 4.482294 6.594246 3.770086 5.302251 4.172209 6.379861 2.746708 5.324503 2.164607 5.812227 4.624859 3.303937 7.587211 5.591452 3.895301 1.108158 5.257370 7.027963 5.839634 4.697817 6.893110 3.132860 2.440854 6.377199 8.182263 8.308414 7.423893 0.000000 3.493712 5.314371 3.692537 5.033049 3.800836 5.716460 2.861750 5.186707 2.144440 4.780182 4.548463 3.214623 6.890432 5.577084 3.832611 1.109188 5.247678 7.034510 5.812753 4.400791 6.268350 3.744713 2.575592 6.272087 7.673321 7.430819 6.711890 1.775446 0.000000 4.595357 6.287173 2.164391 5.540692 4.670206 6.442942 3.509844 5.200904 2.178889 5.717522 4.174708 2.687735 7.396807 4.803200 2.652649 1.099240 4.128808 6.305993 6.309646 5.482537 7.182834 4.065744 3.614242 6.196625 8.100080 8.075165 6.993013 1.806580 1.794099 0.000000 6.473834 7.158051 2.806763 6.009948 6.401705 6.768316 5.937487 4.640954 4.719831 6.699062 3.408493 3.442668 6.754753 2.209984 2.265231 5.348229 1.091712 2.938641 6.712936 7.490153 7.835467 6.037956 6.823998 4.856809 7.159507 7.554384 5.838700 6.071146 6.083161 4.793977 0.000000 6.277482 6.888577 5.615883 4.503219 5.654717 5.326473 5.734943 3.088360 5.396706 6.121896 2.963778 4.252404 4.994938 2.168088 4.432383 6.713576 3.313680 1.106842 4.686581 6.505432 6.194031 5.411519 6.830565 2.475549 4.814621 5.995469 4.344328 7.234867 7.444617 6.759326 3.736478 0.000000 6.915042 7.260000 5.151897 5.630452 6.614110 6.251509 6.599575 4.134686 5.878143 6.727331 3.554206 4.543458 5.782025 2.161008 4.155258 6.988657 2.715910 1.101868 6.072829 7.598215 7.255166 6.480272 7.667083 3.714533 5.824548 6.636531 4.874285 7.657635 7.694786 6.769846 2.648266 1.788117 0.000000 5.798489 5.844221 5.571211 4.402511 5.585877 4.730398 5.959602 3.052395 5.515468 5.344059 2.982471 4.286358 4.063009 2.168343 4.405186 6.816921 3.274004 1.107265 4.875961 6.503223 5.713736 5.955137 7.046994 2.420228 4.098307 4.891550 3.159355 7.557857 7.343794 6.825767 3.669274 1.779414 1.785322 0.000000 C15H16O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,13,17,7,8,14,9,6,11,4,15,5,12,10,3,2,1/CRV:4.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.1,17.1/rA:34OO1O1CCCCC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s7;s1s2s6;s8;s9s11;s6;s11;s3s12;s9;s14s15;s14;s4;s5;s6;s7;s7;s8;s13;s13;s13;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5794245 0.3690718 0.2780439 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= 9870 NPrTT= 50512 LenC2= 9143 LenP2D= 30460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.09D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -805.438687818368 -805.457701650326 -0.019013831958 -805.162837914029 0.294863736297 -805.540622309730 -0.377784395701 -805.741318079414 -0.200695769684 -805.797660296102 -0.056342216688 -805.805708349755 -0.008048053653 -805.807957943547 -0.002249593791 -805.808435312942 -0.000477369395 -805.808480165458 -0.000044852516 -805.808486725366 -0.000006559909 -805.808315478357 0.000171247009 -805.808314444892 0.000001033465 -805.808316018811 -0.000001573920 -805.808316152644 -0.000000133832 -805.808316244835 -0.000000092192 -805.808316251733 -0.000000006898 -805.808316252045 -0.000000000312 -805.808316252213 -0.000000000168 -805.808316252227 -0.000000000014 -805.808316252209 0.000000000019 -805.808316252 21 8.018892505506e+02 -4.531917983599e+03 1.597403958780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736056. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 5.69D+02 1.77D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 2.14D+02 2.18D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 6.48D-01 6.83D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 2.24D-04 1.34D-03. 71 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 2.74D-08 1.31D-05. 8 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 2.37D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 1.14D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.734 -10.014 189.008 21.443 1.150 128.550 417.898 -48.459 352.771 97.331 -10.540 271.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2772.400S 2017-10-17T11:37:04.000+02:00 -18.80825 -18.76480 -18.74295 -10.03010 -9.98443 -9.97817 -9.94566 -9.94506 -9.94075 -9.94038 -9.93401 -9.92759 -9.92486 -9.91591 -9.91269 -9.90903 -9.90547 -9.88563 -1.00972 -0.94552 -0.93368 -0.80617 -0.77251 -0.75529 -0.70841 -0.69652 -0.67925 -0.64585 -0.62339 -0.60030 -0.58787 -0.53825 -0.53236 -0.50666 -0.48610 -0.48005 -0.46032 -0.43049 -0.42531 -0.41723 -0.40953 -0.40278 -0.39496 -0.38752 -0.38274 -0.37583 -0.37271 -0.36741 -0.35672 -0.35506 -0.34915 -0.34759 -0.34363 -0.33971 -0.32650 -0.32403 -0.31642 -0.30235 -0.29831 -0.29097 -0.25682 -0.23364 -0.22899 -0.20828 -0.19144 -0.10106 -0.08093 -0.05074 0.03538 0.03581 0.05515 0.05987 0.06672 0.08542 0.09069 0.10349 0.10635 0.11282 0.11399 0.12148 0.12659 0.12898 0.13702 0.14399 0.14660 0.15115 0.15451 0.15840 0.16470 0.16674 0.17592 0.18200 0.19246 0.19766 0.20653 0.20936 0.21781 0.22052 0.22409 0.22746 0.23221 0.24293 0.24993 0.26110 0.27110 0.28017 0.28751 0.29223 0.30162 0.30894 0.31241 0.31707 0.32788 0.33385 0.34146 0.35269 0.36137 0.36859 0.37393 0.37665 0.38640 0.39743 0.39997 0.41330 0.41932 0.42316 0.42794 0.44200 0.44849 0.44933 0.45758 0.46969 0.49385 0.50004 0.50233 0.50904 0.51906 0.53560 0.54017 0.54567 0.55640 0.56536 0.59860 0.60625 0.61370 0.62654 0.65277 0.71965 0.72430 0.73202 0.75949 0.77616 0.78593 0.80062 0.82406 0.82492 0.83658 0.86598 0.87840 0.88724 0.90664 0.91089 0.92389 0.94076 0.95745 0.97806 0.98788 0.99438 1.02057 1.04970 1.06067 1.06243 1.07015 1.07794 1.10575 1.10680 1.11831 1.13476 1.14784 1.15909 1.17546 1.19760 1.21565 1.24305 1.26356 1.29455 1.31232 1.34443 1.37091 1.39490 1.49628 1.67048 1.71098 1.77728 22.32492 22.41530 22.50248 22.54198 22.55351 22.56796 22.60378 22.61740 22.62986 22.63998 22.65868 22.67156 22.72215 22.75604 22.77609 41.51305 41.55699 41.56719 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.213994 -0.196236 -0.225719 -0.187131 -0.069201 -0.205765 -0.594132 -0.344877 0.354764 0.192045 0.236536 -0.010319 -0.735344 0.316320 -0.023884 -0.849148 -0.522541 -0.830184 0.233830 0.233868 0.258450 0.230870 0.234763 0.238304 0.210909 0.253515 0.239076 0.224120 0.249357 0.308204 0.270449 0.237173 0.249203 0.236720 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 O O O C C C C C C C C C C C C C C C -0.213994 -0.196236 -0.225719 0.046699 0.164667 0.052685 -0.128498 -0.106573 0.354764 0.192045 0.236536 -0.010319 -0.031844 0.316320 -0.023884 -0.067468 -0.252092 -0.107088 0.00000 -1.06878473e+00 1.17434206e+00 -2.59285614e+00 1.98734260e+02 -1.00141924e+01 1.89007741e+02 2.14433632e+01 1.14985195e+00 1.28549814e+02 -12.3088 -8.3853 -5.0049 -0.0004 -0.0004 0.0003 32.3511 49.2698 86.3864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2384 49.2471 86.3813 94.0190 140.3982 144.7680 167.1041 177.7778 204.5883 210.7228 226.9222 239.5032 255.3697 292.6657 308.7165 322.1005 370.1433 391.6489 424.1955 459.8016 482.6344 497.9381 525.2061 563.5906 583.9831 592.1442 611.1159 657.2628 679.4518 712.3662 728.2300 756.9279 792.3709 812.4583 839.5525 871.3565 884.1245 903.4647 932.9585 942.5213 967.2175 993.6178 1007.4115 1016.1983 1038.6966 1041.0608 1048.4470 1067.5356 1083.6527 1117.9742 1142.2706 1154.1740 1183.4137 1187.4601 1199.5800 1235.6026 1239.1324 1266.6403 1297.5929 1300.4787 1312.4417 1333.9905 1362.8154 1373.4196 1385.3246 1390.2806 1393.6020 1400.9636 1445.5534 1452.5259 1464.2780 1465.5294 1469.6504 1481.5390 1482.7769 1593.0271 1602.5359 1660.9192 1673.7130 1706.3574 2955.7232 2960.0034 2965.5950 2974.0570 2975.1302 2993.4537 2994.6257 3029.0765 3047.3014 3049.0254 3091.1864 3094.2916 3097.4579 3100.9710 3116.5100 3193.2095 4.7419 7.7775 3.7284 3.2548 6.5624 1.4030 1.2596 1.7432 2.1919 1.4165 4.9198 2.1434 3.4940 2.7785 4.5538 3.0927 3.8570 4.6517 4.5009 3.6158 4.2596 3.7823 4.5899 4.1430 6.8169 5.0345 4.8876 4.1195 4.2870 3.9096 4.4937 3.6030 3.5332 2.7945 3.1064 1.8964 1.6644 2.1706 2.2558 2.8484 2.8946 1.7477 1.5275 2.7263 1.8298 1.5939 1.9904 2.6792 2.4689 1.8356 2.3085 2.2856 1.5863 2.2733 1.5263 2.3797 1.8537 1.4055 1.5403 1.8761 1.5455 2.8889 1.7092 1.4740 1.1988 1.3494 1.2308 1.3558 1.1054 1.0843 1.0852 1.0482 1.0449 1.0507 1.0505 8.3892 6.4998 8.5370 8.1921 12.2961 1.0810 1.0403 1.0669 1.0387 1.0824 1.0591 1.0612 1.0951 1.0963 1.0940 1.1002 1.0907 1.0966 1.0968 1.0980 1.0976 0.0029 0.0111 0.0164 0.0170 0.0762 0.0173 0.0207 0.0325 0.0541 0.0371 0.1493 0.0724 0.1343 0.1402 0.2557 0.1891 0.3113 0.4204 0.4772 0.4504 0.5846 0.5525 0.7460 0.7753 1.3697 1.0401 1.0754 1.0485 1.1661 1.1689 1.4041 1.2163 1.3070 1.0868 1.2900 0.8483 0.7665 1.0439 1.1568 1.4908 1.5954 1.0166 0.9133 1.6588 1.1631 1.0178 1.2891 1.7989 1.7082 1.3517 1.7747 1.7939 1.3089 1.8887 1.2941 2.1405 1.6769 1.3286 1.5280 1.8695 1.5685 3.0290 1.8703 1.6382 1.3556 1.5367 1.4083 1.5679 1.3610 1.3479 1.3709 1.3264 1.3298 1.3588 1.3608 12.5435 9.8347 13.8756 13.5209 21.0940 5.5643 5.3701 5.5284 5.4129 5.6447 5.5913 5.6070 5.9199 5.9980 5.9924 6.1940 6.1531 6.1990 6.2141 6.2836 6.5943 1.0541 2.3624 5.3573 0.3484 0.4906 0.0242 0.2314 1.2593 1.1939 1.2085 0.8285 1.7843 2.7701 0.7023 7.4415 1.8028 1.0311 1.1150 1.2323 1.6421 6.1910 0.7862 1.2775 2.0630 6.6020 2.1535 9.0670 7.4851 1.0848 5.1736 5.6169 3.3088 1.8507 12.0077 22.3050 3.4094 11.5629 62.5417 10.2110 17.0249 6.1090 1.7564 8.9207 58.7893 11.7789 4.6227 56.9273 24.8163 9.5443 48.6930 42.4041 9.7783 3.9508 39.4797 8.4227 9.6899 22.7464 1.8896 5.5929 7.7121 42.9795 5.7899 0.8722 10.3221 52.5466 0.7606 32.4968 10.3192 44.3519 15.7783 12.3661 15.0629 10.4806 12.4630 9.0892 239.0377 46.1612 7.1842 131.1915 288.6068 17.8419 19.6340 9.3836 14.6814 18.7545 40.9692 41.5663 15.0693 14.6182 28.2120 18.0226 15.0025 26.6298 16.3925 4.6934 4.6389 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.07 -0.09 0.10 -0.14 0.02 -0.15 0.03 0.19 -0.02 0.02 -0.01 -0.01 0.01 -0.08 0.05 0.01 0.08 0.02 0.07 -0.09 0.00 0.02 -0.08 -0.04 0.03 0.00 0.06 -0.08 0.00 0.00 0.02 -0.06 -0.05 0.03 0.02 0.15 -0.02 0.19 0.02 0.02 -0.09 -0.09 0.02 0.08 -0.11 0.02 0.08 -0.03 0.02 0.00 0.07 0.01 -0.20 -0.09 0.05 0.03 0.01 0.02 -0.10 0.01 0.08 0.11 0.05 0.18 -0.05 0.05 0.07 -0.20 0.01 0.01 -0.13 0.11 0.05 0.25 0.21 -0.03 0.25 0.21 -0.08 0.14 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