Gaussian 09 GINC-KIMIK2065 CBGUSER 000148916 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,20,17,16,15,14,12,9,7,18,19,13,10,11,5,8,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1/rA:40OOO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s8;s10;s11;s12s13;s11;s13;s15;s1s3;s2s4;s16s17;s18;s19;s5;s6;s7;s7;s9;s9;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26754.inp" -scrdir="/scratch/" chk=000148916.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148916 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 5 18 6 19 18 19 6 7 23 8 24 9 25 26 10 11 10 27 28 12 13 15 14 29 14 16 30 17 31 20 32 20 33 21 22 34 35 36 37 38 39 40 1.4255 1.3652 1.4311 1.3627 1.2236 1.2235 1.5341 1.5237 1.0925 1.5262 1.0983 1.5243 1.0945 1.0981 1.4129 1.4325 1.509 1.0966 1.0971 1.3996 1.4187 1.4162 1.3906 1.0876 1.3981 1.4052 1.0883 1.3971 1.0874 1.3919 1.0886 1.3867 1.086 1.4986 1.4987 1.0857 1.0926 1.0928 1.0937 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 25 6 6 10 7 7 7 10 10 27 8 8 9 8 8 13 10 10 14 11 11 14 12 12 13 11 11 17 13 13 20 15 15 20 1 1 3 2 2 4 16 16 17 18 18 18 35 35 36 19 19 19 38 38 39 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 21 21 21 21 21 21 22 22 22 22 22 22 18 19 6 7 23 7 23 23 5 8 24 8 24 24 9 25 26 25 26 26 10 11 11 10 27 28 27 28 28 9 12 12 13 15 15 14 29 29 14 16 16 13 30 30 17 31 31 20 32 32 20 33 33 3 21 21 4 22 22 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.5999 115.378 110.6025 110.5128 105.612 111.0937 112.3437 106.475 107.2722 110.2809 109.2156 114.7928 107.4804 107.6727 111.328 112.917 108.8823 108.6259 108.9424 105.9458 119.673 120.524 119.7811 113.8116 109.6467 108.3403 108.0085 109.6387 107.1955 122.6963 119.6712 117.565 119.0263 124.0252 116.9483 120.8092 120.2436 118.947 119.9264 120.4268 119.6468 120.772 118.5158 120.7122 122.0288 120.9935 116.977 121.0033 120.5393 118.4573 119.9664 119.921 120.1126 126.2571 109.6902 124.0527 126.4779 109.459 124.063 119.6257 120.1398 120.2344 109.9604 109.7975 109.3396 110.6072 108.5311 108.5697 109.8422 109.8122 109.3526 110.66 108.5705 108.5695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 5 5 19 19 19 6 6 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 24 24 5 5 5 25 25 25 26 26 26 6 6 11 11 6 6 10 10 7 7 27 27 28 28 8 8 9 9 8 8 15 15 8 8 13 13 10 10 29 29 11 11 16 16 11 11 14 14 11 11 31 31 13 13 32 32 15 15 33 33 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 18 18 6 6 6 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 7 23 3 21 5 8 24 4 22 2 8 24 2 8 24 2 8 24 9 25 26 9 25 26 9 25 26 10 11 10 11 10 11 10 27 28 10 27 28 10 27 28 9 12 9 12 13 15 13 15 8 12 8 12 8 12 14 29 14 29 14 16 14 16 17 31 17 31 13 30 13 30 12 30 12 30 20 32 20 32 20 33 20 33 17 34 17 34 16 34 16 34 35 36 37 35 36 37 38 39 40 38 39 40 -178.9427 57.6105 -57.1573 30.005 -150.0232 -54.3343 179.9993 61.8652 -30.0017 149.9744 158.4705 -78.6093 41.1303 -78.419 44.5012 164.2408 40.7369 163.657 -76.6034 63.8108 -58.6904 -176.0667 -59.3512 178.1475 60.7712 178.0339 55.5326 -61.8437 104.5009 -73.7923 -16.7887 164.9181 -136.4214 45.2854 45.6306 -75.4574 167.8597 170.5712 49.4831 -67.1997 -74.4563 164.4557 47.7728 3.3064 -179.7558 -178.3875 -1.4498 179.3462 -0.5102 1.0548 -178.8016 -17.9707 165.0307 104.0274 -72.9713 -139.4811 43.5203 1.0376 -178.7895 178.1307 -1.6964 -0.2425 179.8409 179.624 -0.2926 -179.9068 0.391 0.2341 -179.4681 -0.2178 179.8237 179.6115 -0.347 -0.1792 179.7783 179.738 -0.3044 0.1568 -179.9329 -179.76 0.1502 -0.0322 -179.9774 179.6814 -0.2639 0.0546 179.9473 -179.8574 0.0352 -0.1167 179.9908 179.8285 -0.0641 60.8395 -61.079 179.9057 -119.188 118.8935 -0.1218 60.6783 -61.2388 179.7293 -119.3449 118.738 -0.2938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12659 LenP2D= 40513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.02D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00309 0.00475 0.00567 0.00689 0.00856 0.01080 0.01283 0.01575 0.01861 0.01920 0.01970 0.02054 0.02079 0.02108 0.02125 0.02166 0.02184 0.02196 0.02208 0.02251 0.02347 0.02547 0.02872 0.03246 0.04063 0.04257 0.04422 0.04574 0.05104 0.05576 0.06028 0.06306 0.06769 0.07218 0.07308 0.07436 0.07566 0.07938 0.08304 0.08631 0.09540 0.11405 0.13218 0.15318 0.15927 0.15977 0.15999 0.16001 0.16004 0.16022 0.16029 0.16105 0.16242 0.16404 0.16627 0.16735 0.17950 0.19827 0.21514 0.22009 0.22449 0.22743 0.24104 0.24403 0.24957 0.24999 0.25246 0.25620 0.25869 0.26539 0.27555 0.29025 0.29535 0.30433 0.30926 0.31419 0.32654 0.33824 0.33908 0.33980 0.34045 0.34075 0.34175 0.34362 0.34416 0.34471 0.34505 0.34567 0.34582 0.34861 0.34980 0.35026 0.35117 0.35281 0.35294 0.35425 0.37725 0.38638 0.40571 0.40743 0.41312 0.43138 0.44268 0.44694 0.45053 0.45626 0.45961 0.46799 0.47229 0.50238 0.53185 0.90104 0.93326 RFO step: Lambda=-3.31298952D-08. 1 2 3 0.00086573 0.00000103 0.00000000 0.00000086 0.00000009 0.00000009 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 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 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 2.83567 2.65062 2.87035 2.65054 2.36474 2.36684 2.90441 2.89409 2.08721 2.86405 2.08660 2.90954 2.08525 2.09199 2.65769 2.73813 2.87936 2.09570 2.09060 2.71022 2.73838 2.71508 2.62751 2.07285 2.70899 2.70822 2.07227 2.64176 2.06781 2.63773 2.07258 2.70083 2.07043 2.85865 2.85763 2.07005 2.08096 2.08905 2.07915 2.08774 2.08348 2.07768 2.02998 2.04808 1.83019 1.92983 1.88148 1.95537 1.92234 1.94027 1.83268 1.87575 1.87483 2.00913 1.89968 1.96251 1.93133 1.91898 1.86494 1.94140 1.92349 1.88152 2.10430 2.07957 2.09931 1.98141 1.90568 1.91781 1.88870 1.91193 1.85373 2.13791 2.08604 2.05881 2.08067 2.14570 2.05681 2.11936 2.06826 2.09557 2.07788 2.09168 2.11363 2.10308 2.10402 2.07609 2.11365 2.09849 2.07103 2.10927 2.07088 2.10304 2.10728 2.08834 2.08756 2.14835 1.92705 2.20752 2.15544 1.92199 2.20546 2.08767 2.10315 2.09236 1.93690 1.90654 1.91577 1.87988 1.93211 1.89160 1.91065 1.93082 1.91560 1.87372 1.90778 1.92469 -2.68366 1.48868 -0.63556 -0.03223 3.08621 -1.85720 2.27875 0.16315 -0.01460 -3.13164 2.86665 -1.35763 0.86355 -1.32262 0.73628 2.95746 0.84668 2.90558 -1.15643 1.01729 -1.13421 3.11161 -1.01741 3.11427 1.07691 3.10650 0.95500 -1.08236 1.79019 -1.35043 -0.24437 2.89820 -2.43337 0.70921 0.80121 -1.30765 2.94894 2.93969 0.83084 -1.19575 -1.25767 2.91666 0.89007 0.03809 -3.13555 -3.10449 0.00505 3.13279 -0.01145 -0.00783 3.13112 -0.32503 2.84814 1.79335 -1.31666 -2.47599 0.69718 0.00156 3.13984 3.11255 -0.03236 0.00410 -3.14020 -3.13498 0.00390 -3.13924 -0.00377 -0.00026 3.13521 -0.00531 3.13590 3.13965 -0.00232 0.00237 -3.13885 -3.13647 0.00549 -0.00347 3.14111 3.13536 -0.00325 -0.00392 3.13566 -3.13948 0.00010 -0.00069 -3.13918 3.13786 -0.00062 0.00442 -3.14026 -3.13517 0.00334 0.60427 -1.46585 2.74557 -2.56145 1.65162 -0.42015 1.20428 -0.85715 -2.98495 -1.91188 2.30988 0.18207 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 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0.00022 0.00019 0.00000 0.00002 -0.00014 -0.00012 -0.00015 -0.00012 -0.00016 -0.00014 -0.00015 -0.00013 -0.00013 -0.00005 -0.00015 -0.00007 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00010 -0.00008 0.00001 0.00006 -0.00004 0.00004 -0.00005 0.00001 0.00003 0.00003 0.00004 0.00003 0.00006 0.00002 0.00005 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00005 -0.00004 -0.00008 -0.00121 -0.00130 -0.00117 -0.00149 -0.00158 -0.00145 -0.00098 -0.00099 -0.00088 -0.00110 -0.00111 -0.00100 0.00002 0.00001 0.00008 -0.00009 0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00007 0.00000 0.00001 0.00000 0.00013 0.00012 0.00012 -0.00016 0.00003 -0.00001 0.00006 -0.00004 -0.00011 0.00000 -0.00002 0.00008 0.00000 0.00004 -0.00005 0.00003 0.00009 -0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00004 -0.00005 0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00005 -0.00013 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00023 -0.00017 -0.00006 0.00012 0.00009 -0.00024 -0.00001 0.00007 -0.00006 -0.00002 0.00000 0.00002 0.00153 0.00155 0.00167 0.00009 -0.00047 -0.00042 -0.00045 -0.00048 -0.00019 -0.00029 0.00003 0.00000 0.00012 -0.00009 -0.00012 0.00000 -0.00009 -0.00013 -0.00001 0.00006 0.00010 0.00009 0.00001 0.00006 0.00005 -0.00003 0.00001 0.00000 -0.00005 -0.00011 0.00004 -0.00001 -0.00006 -0.00011 0.00021 0.00031 0.00027 0.00019 0.00029 0.00025 0.00012 0.00022 0.00018 0.00016 0.00014 0.00022 0.00020 -0.00004 -0.00003 -0.00009 -0.00008 -0.00030 -0.00028 -0.00041 -0.00038 -0.00037 -0.00035 -0.00018 -0.00009 -0.00020 -0.00011 -0.00004 -0.00003 -0.00005 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00005 0.00010 -0.00004 0.00000 0.00006 0.00001 0.00005 0.00000 0.00002 0.00002 0.00004 0.00004 0.00001 0.00004 0.00000 0.00003 0.00001 0.00004 0.00001 0.00004 -0.00002 -0.00006 -0.00005 -0.00008 -0.00400 -0.00419 -0.00377 -0.00458 -0.00477 -0.00435 0.00041 0.00040 0.00037 0.00031 0.00030 0.00027 2.83569 2.65063 2.87043 2.65045 2.36475 2.36686 2.90437 2.89415 2.08721 2.86404 2.08658 2.90953 2.08526 2.09201 2.65769 2.73815 2.87938 2.09571 2.09059 2.71021 2.73838 2.71511 2.62751 2.07285 2.70898 2.70822 2.07226 2.64175 2.06779 2.63771 2.07258 2.70082 2.07043 2.85864 2.85764 2.07005 2.08090 2.08904 2.07922 2.08774 2.08349 2.07768 2.03011 2.04820 1.83031 1.92967 1.88151 1.95536 1.92240 1.94024 1.83257 1.87575 1.87481 2.00921 1.89968 1.96256 1.93128 1.91901 1.86503 1.94138 1.92349 1.88147 2.10427 2.07959 2.09933 1.98140 1.90563 1.91785 1.88865 1.91196 1.85377 2.13789 2.08603 2.05884 2.08066 2.14574 2.05679 2.11936 2.06826 2.09557 2.07788 2.09169 2.11361 2.10309 2.10401 2.07609 2.11366 2.09852 2.07098 2.10926 2.07089 2.10303 2.10728 2.08834 2.08756 2.14842 1.92711 2.20739 2.15549 1.92200 2.20541 2.08767 2.10315 2.09236 1.93713 1.90638 1.91571 1.88001 1.93220 1.89136 1.91065 1.93089 1.91554 1.87370 1.90778 1.92472 -2.68213 1.49023 -0.63389 -0.03214 3.08574 -1.85762 2.27830 0.16267 -0.01480 -3.13192 2.86669 -1.35763 0.86367 -1.32271 0.73616 2.95746 0.84659 2.90545 -1.15644 1.01735 -1.13411 3.11171 -1.01739 3.11433 1.07696 3.10647 0.95501 -1.08236 1.79014 -1.35053 -0.24433 2.89819 -2.43342 0.70909 0.80141 -1.30734 2.94921 2.93988 0.83114 -1.19550 -1.25755 2.91688 0.89024 0.03826 -3.13541 -3.10427 0.00525 3.13275 -0.01147 -0.00792 3.13104 -0.32533 2.84786 1.79295 -1.31705 -2.47636 0.69683 0.00138 3.13975 3.11235 -0.03247 0.00406 -3.14023 -3.13503 0.00387 -3.13923 -0.00375 -0.00024 3.13524 -0.00526 3.13600 3.13960 -0.00232 0.00243 -3.13883 -3.13643 0.00549 -0.00344 3.14113 3.13539 -0.00321 -0.00391 3.13571 -3.13948 0.00013 -0.00069 -3.13914 3.13787 -0.00059 0.00439 -3.14032 -3.13522 0.00325 0.60027 -1.47004 2.74180 -2.56603 1.64685 -0.42450 1.20469 -0.85675 -2.98458 -1.91157 2.31018 0.18235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.005936 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.993027e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 5 18 6 19 18 19 6 7 23 8 24 9 25 26 10 11 10 27 28 12 13 15 14 29 14 16 30 17 31 20 32 20 33 21 22 34 35 36 37 38 39 40 1.5006 1.4026 1.5189 1.4026 1.2514 1.2525 1.5369 1.5315 1.1045 1.5156 1.1042 1.5397 1.1035 1.107 1.4064 1.449 1.5237 1.109 1.1063 1.4342 1.4491 1.4368 1.3904 1.0969 1.4335 1.4331 1.0966 1.398 1.0942 1.3958 1.0968 1.4292 1.0956 1.5127 1.5122 1.0954 1.1012 1.1055 1.1002 1.1048 1.1025 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 25 6 6 10 7 7 7 10 10 27 8 8 9 8 8 13 10 10 14 11 11 14 12 12 13 11 11 17 13 13 20 15 15 20 1 1 3 2 2 4 16 16 17 18 18 18 35 35 36 19 19 19 38 38 39 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 21 21 21 21 21 21 22 22 22 22 22 22 18 19 6 7 23 7 23 23 5 8 24 8 24 24 9 25 26 25 26 26 10 11 11 10 27 28 27 28 28 9 12 12 13 15 15 14 29 29 14 16 16 13 30 30 17 31 31 20 32 32 20 33 33 3 21 21 4 22 22 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.3094 117.3465 104.862 110.5713 107.8008 112.0344 110.1419 111.1696 105.005 107.4728 107.4199 115.1147 108.8437 112.4438 110.6571 109.9497 106.853 111.234 110.2078 107.8033 120.5676 119.1507 120.2816 113.5267 109.1874 109.8823 108.2144 109.5455 106.211 122.4932 119.5213 117.961 119.2139 122.9394 117.8466 121.4302 118.5024 120.0672 119.0536 119.8442 121.1019 120.4977 120.5513 118.9511 121.1034 120.2346 118.661 120.8521 118.6526 120.4952 120.7384 119.6533 119.6082 123.0913 110.4119 126.4819 123.4977 110.1216 126.3638 119.6145 120.5018 119.8835 110.976 109.2367 109.7655 107.7092 110.7015 108.3809 109.4723 110.6277 109.7559 107.3563 109.3076 110.2769 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 5 5 19 19 19 6 6 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 24 24 5 5 5 25 25 25 26 26 26 6 6 11 11 6 6 10 10 7 7 27 27 28 28 8 8 9 9 8 8 15 15 8 8 13 13 10 10 29 29 11 11 16 16 11 11 14 14 11 11 31 31 13 13 32 32 15 15 33 33 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 5 5 5 18 18 6 6 6 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 6 7 23 3 21 5 8 24 4 22 2 8 24 2 8 24 2 8 24 9 25 26 9 25 26 9 25 26 10 11 10 11 10 11 10 27 28 10 27 28 10 27 28 9 12 9 12 13 15 13 15 8 12 8 12 8 12 14 29 14 29 14 16 14 16 17 31 17 31 13 30 13 30 12 30 12 30 20 32 20 32 20 33 20 33 17 34 17 34 16 34 16 34 35 36 37 35 36 37 38 39 40 38 39 -153.7622 85.2953 -36.4149 -1.8467 176.8269 -106.4099 130.5625 9.3477 -0.8368 -179.4296 164.2472 -77.7865 49.4776 -75.7805 42.1858 169.4499 48.5112 166.4775 -66.2584 58.2867 -64.9855 178.2823 -58.293 178.4348 61.7026 177.9896 54.7173 -62.0149 102.5703 -77.3737 -14.0014 166.0546 -139.4216 40.6345 45.9058 -74.9226 168.962 168.4321 47.6037 -68.5117 -72.0592 167.1125 50.9971 2.1825 -179.6539 -177.8741 0.2894 179.4956 -0.6559 -0.4485 179.4 -18.6226 163.1866 102.7516 -75.4392 -141.8637 39.9455 0.0896 179.8995 178.336 -1.8541 0.2351 -179.9203 -179.6211 0.2235 -179.8652 -0.216 -0.0148 179.6344 -0.3044 179.674 179.8886 -0.133 0.136 -179.8427 -179.7066 0.3146 -0.1985 179.9724 179.6429 -0.1862 -0.2244 179.6604 -179.8791 0.0057 -0.0396 -179.8616 179.7863 -0.0357 0.253 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,17,16,15,14,12,9,7,18,19,13,10,11,5,8,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1/rA:40OOO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s8;s10;s11;s12s13;s11;s13;s15;s1s3;s2s4;s16s17;s18;s19;s5;s6;s7;s7;s9;s9;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618693 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5.466294 6.137003 7.441537 6.373744 8.510199 8.275576 9.209665 0.000000 2.851090 6.173365 3.023388 5.990076 4.201629 4.922992 5.218978 5.659395 5.609148 5.959054 6.499413 7.016954 7.492695 7.703301 6.737929 8.516240 7.841188 2.147643 6.527092 8.675953 1.105475 7.941401 4.294479 4.494815 5.145260 6.166859 5.028272 6.609032 7.488316 8.614218 6.281871 9.339578 8.238024 9.599259 1.781940 0.000000 3.308718 6.897272 2.663227 7.165200 4.586921 5.692803 5.140752 6.327828 5.503166 6.254479 7.396271 7.265612 8.273880 8.191891 7.903851 9.445377 9.097475 2.150477 7.467981 9.817377 1.100237 8.778323 4.694946 5.580076 4.723541 6.157446 4.754293 6.320167 7.493868 9.048085 7.536943 10.184530 9.623603 10.797391 1.811005 1.788761 0.000000 6.385011 2.723956 7.402664 3.112160 5.105861 4.145197 5.574673 4.704087 6.263742 5.679278 4.759132 6.557105 5.799846 6.612115 4.346741 6.358703 5.073385 7.374647 2.149676 6.052011 8.613534 1.104785 4.967871 4.399021 6.431214 4.864754 7.202351 6.698335 7.422009 7.505184 3.866588 7.285289 5.203234 6.798208 8.819611 8.635284 9.492189 0.000000 5.881419 2.588313 6.373301 3.235828 4.482374 4.056399 4.833338 4.965971 5.877500 5.735544 5.503050 6.840874 6.662980 7.240990 5.354984 7.499596 6.361043 6.620537 2.162642 7.376233 8.002778 1.102531 4.058451 4.457121 5.463072 4.036391 6.795456 6.274311 7.572980 8.210270 4.743917 8.437110 6.583654 8.237923 8.373454 8.113744 8.741580 1.778441 0.000000 6.505433 3.331205 7.108260 2.633123 5.327714 4.629618 6.077745 5.625292 7.067461 6.692988 5.835350 7.779013 7.076875 7.946767 5.232764 7.667826 6.015803 7.241198 2.149304 7.215109 8.466067 1.099462 4.843613 4.609797 6.758011 5.478330 7.887679 7.636293 8.655117 8.920509 4.428173 8.675473 5.934549 7.945625 8.873259 8.340247 9.275935 1.797944 1.806814 0.000000 0.3701862 0.2139245 0.1705225 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= 248 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12621 LenP2D= 40218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.13D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.901834256672 -995.876352027093 0.025482229578 -996.150449234458 -0.274097207365 -996.248600914945 -0.098151680487 -996.335447170815 -0.086846255869 -996.339639822768 -0.004192651953 -996.340049387592 -0.000409564824 -996.340305439442 -0.000256051850 -996.340313349152 -0.000007909710 -996.340490614123 -0.000177264971 -996.340494946800 -0.000004332676 -996.340491641301 0.000003305498 -996.340496467198 -0.000004825897 -996.340496564099 -0.000000096901 -996.340496565970 -0.000000001871 -996.340496565996 -0.000000000026 -996.340496566044 -0.000000000048 -996.340496566 17 9.929971692844e+02 -5.952470514897e+03 2.149334678596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.66766360e-01 -8.83690844e-01 7.84398764e-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 8 8 8 8 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 0.025450086 -0.014492066 -0.016550299 0.016272120 -0.001469233 0.024654022 -0.027493442 0.022981936 0.022509482 -0.014165116 0.000131530 -0.039920495 -0.009401202 0.015571711 0.027564999 0.007697083 -0.031965465 -0.033032146 0.005618895 -0.005686050 0.009853216 -0.014596202 -0.001176066 0.012668672 0.001135707 0.003817690 0.001955969 -0.012249347 0.016137789 -0.010252002 -0.011148923 0.007604524 -0.003049718 0.021135068 -0.009904652 0.001725438 0.009659236 -0.003393004 0.000415290 -0.011332679 -0.022455072 0.015663786 -0.000968716 0.014513651 -0.009245695 0.020259560 0.006103160 -0.007442591 -0.022581957 0.014811399 -0.005112735 0.001623653 -0.030295473 -0.025309396 -0.001832435 0.030069815 0.031063693 0.020812797 -0.017402802 0.006993991 -0.009583114 -0.003462144 -0.004357185 -0.004134289 0.010127884 -0.001276077 0.000238682 0.010941399 -0.000744531 -0.002021281 0.002960340 -0.007356108 -0.007239601 0.002011587 -0.002570838 0.002091648 0.005939039 0.002131789 -0.002521023 -0.007108096 -0.003060925 0.001033837 -0.004926152 0.004413760 -0.003074228 -0.004270286 0.003688807 0.006058410 -0.001662646 0.000042777 -0.005867437 0.002156072 0.000363281 0.001344934 -0.005358150 0.003018482 0.000380294 0.005389750 -0.003451661 0.006540382 0.000650366 -0.001610267 0.007163532 -0.003975179 -0.000798308 0.005889440 -0.002441209 -0.005902694 -0.004597383 -0.001393514 -0.000505589 0.005567919 0.000598254 0.006776176 0.001649572 -0.003284040 0.007183571 -0.002814481 0.003603404 -0.001137940 0.039920495 0.012466338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.381711087285 -996.381923865616 -0.000212778330 -996.381924239237 -0.000000373621 -996.381930506657 -0.000006267420 -996.381920132661 0.000010373996 -996.381935239595 -0.000015106935 -996.381935606742 -0.000000367146 -996.381935673964 -0.000000067223 -996.381935674467 -0.000000000502 -996.381935674719 -0.000000000252 -996.381935674776 -0.000000000057 -996.381935674788 -0.000000000012 -996.381935675 12 9.915652401697e+02 -5.894519002260e+03 2.121586732522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.808481 -18.807201 -18.766961 -18.763417 -10.036074 -10.033970 -9.968720 -9.967763 -9.920844 -9.919987 -9.918262 -9.917589 -9.911615 -9.910435 -9.910368 -9.908057 -9.907696 -9.907453 -9.907387 -9.906591 -9.904176 -9.903623 -1.010696 -1.007335 -0.936111 -0.930963 -0.802533 -0.769148 -0.740118 -0.712943 -0.701770 -0.690928 -0.675494 -0.659689 -0.652042 -0.592088 -0.580330 -0.560796 -0.543645 -0.538939 -0.502405 -0.485004 -0.476601 -0.456167 -0.443445 -0.442341 -0.436580 -0.431072 -0.425052 -0.417864 -0.407073 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0.51604 0.25508 0.50472 0.24645 0.50162 0.24555 0.50487 0.25020 0.50175 0.24297 0.50379 0.24870 0.50514 0.24865 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 O O O O 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 -0.278441 -0.264364 -0.246564 -0.255530 -0.100837 -0.273037 -0.480594 0.208514 -0.527258 0.312448 0.165582 -0.412544 0.438594 -0.492102 -0.380405 -0.442335 -0.280521 0.303755 0.309018 -0.244332 -0.757853 -0.760052 0.278050 0.287881 0.251671 0.237663 0.238977 0.228050 0.233722 0.237515 0.270499 0.239853 0.230501 0.228886 0.248836 0.252832 0.244927 0.255276 0.247511 0.246211 0.00000 7.28705830e-01 -5.27508497e-01 5.50284678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8522 -1.3408 1.3987 2.6804 -132.0351 -115.6422 -123.4082 2.4828 -0.6194 4.5246 -8.3399 8.0530 0.2869 2.4828 -0.6194 4.5246 166.0770 24.8204 -32.6300 -0.5139 -0.2594 -24.7972 -17.8328 -8.6247 21.0305 -38.5420 -5343.7853 -2615.8730 -1168.1654 -320.6300 -110.4386 -226.2572 126.3370 -62.1028 45.7516 -1222.6182 -982.5248 -613.8637 14.5980 -29.2376 -28.7260 0 -996.3819357 4.792E-9 1.248E-5 -6.2005174,5.9871773,0.2133401,1.8459071,-0.4604937,3.3639593 C01 [X(C18H18O4)] 0.7287058 -0.5275085 0.5502847 @ -0.000020303 -0.000006938 0.000005254 0.000012357 0.000037207 -0.000026192 -0.000019200 0.000024119 -0.000035545 -0.000013267 0.000007834 -0.000011484 0.000025120 0.000030894 -0.000045630 -0.000014217 -0.000029089 0.000016436 0.000001658 -0.000004630 -0.000000281 -0.000003294 0.000003290 0.000009080 -0.000011057 0.000005351 0.000006800 -0.000001405 -0.000006404 -0.000005409 -0.000001164 -0.000005422 0.000000029 0.000002908 0.000008121 0.000007378 0.000000624 -0.000000386 0.000002844 -0.000005866 0.000000191 0.000004409 0.000005130 0.000005592 -0.000004620 0.000004854 -0.000000391 0.000004853 -0.000001431 -0.000000431 -0.000001367 0.000022615 -0.000046641 0.000031146 0.000021878 -0.000019433 0.000019858 -0.000001625 -0.000007666 0.000012512 0.000010266 -0.000004866 0.000005880 0.000007437 0.000010193 -0.000014103 -0.000002868 -0.000002858 0.000007576 0.000000233 -0.000003613 -0.000001442 -0.000000199 0.000002068 0.000002467 -0.000003658 0.000000667 0.000011911 -0.000002832 -0.000000483 -0.000004827 -0.000005801 0.000002969 -0.000000483 -0.000003370 0.000000004 0.000005110 -0.000003551 -0.000003068 0.000004866 0.000011002 -0.000001324 -0.000000726 0.000001684 -0.000001510 0.000005083 0.000003841 -0.000000991 0.000004761 0.000003897 -0.000004919 0.000003637 0.000006243 0.000015255 -0.000016089 0.000002334 0.000003008 -0.000006853 -0.000012307 0.000003347 -0.000002470 -0.000006659 -0.000011825 0.000010907 -0.000009803 0.000007841 0.000004254 -0.000000204 -0.000005064 -0.000009531 280.19019999999983 AuxInfo=1/0/N:21,22,20,17,16,15,14,12,9,7,18,19,13,10,11,5,8,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1/rA:40OOO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s8;s10;s11;s12s13;s11;s13;s15;s1s3;s2s4;s16s17;s18;s19;s5;s6;s7;s7;s9;s9;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000148916 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,20,17,16,15,14,12,9,7,18,19,13,10,11,5,8,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1/rA:40OOO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s8;s10;s11;s12s13;s11;s13;s15;s1s3;s2s4;s16s17;s18;s19;s5;s6;s7;s7;s9;s9;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14430.inp" -scrdir="/scratch/" chk=000148916-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148916 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 16 16 16 16 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 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 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 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 (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| 0.000231 0.000067 0.095532 0.020782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.046692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1784.9851426995 256 600 256 79 79 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 40 40 40 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,17,16,15,14,12,9,7,18,19,13,10,11,5,8,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1/rA:40OOO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s8;s10;s11;s12s13;s11;s13;s15;s1s3;s2s4;s16s17;s18;s19;s5;s6;s7;s7;s9;s9;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702924 0.000000 2.334516 4.960306 0.000000 4.435416 2.339893 5.462791 0.000000 1.500574 2.424494 2.767166 3.672921 0.000000 2.407703 1.518923 4.178015 2.808239 1.536950 0.000000 2.492422 3.068946 3.310004 4.904548 1.531488 2.544366 0.000000 3.118396 2.446741 5.197080 3.995256 2.576151 1.515589 2.932620 0.000000 2.948095 3.801096 4.335579 5.736921 2.525805 2.996147 1.539665 2.569416 0.000000 3.327923 3.398308 5.252310 5.253753 2.906084 2.538291 2.562249 1.406389 1.523693 0.000000 4.295584 3.172956 6.476155 4.231935 3.900578 2.556536 4.374232 1.448955 3.894420 2.476392 0.000000 4.594927 4.605403 6.559167 6.430260 4.333940 3.851503 3.862829 2.454097 2.535299 1.434187 2.843727 0.000000 5.347711 4.460785 7.580952 5.652976 5.065434 3.882992 5.245266 2.499781 4.387567 2.865843 1.449090 2.451818 0.000000 5.447922 5.031341 7.589221 6.598671 5.214552 4.368034 5.012388 2.852475 3.829980 2.463710 2.484450 1.390419 1.433534 0.000000 4.869292 3.313465 6.949585 3.557079 4.477430 2.970824 5.282476 2.535294 5.104015 3.807564 1.436761 4.279489 2.471674 3.781549 0.000000 6.593006 5.494171 8.860310 6.340445 6.354506 5.050629 6.642901 3.810843 5.820527 4.298948 2.494126 3.764677 1.433128 2.496270 2.833533 0.000000 6.186122 4.598167 8.301816 4.576149 5.872165 4.368750 6.642449 3.808704 6.344248 4.944590 2.468547 5.112593 2.837057 4.270540 1.397958 2.441851 0.000000 1.402648 4.775532 1.251368 5.253747 2.466757 3.670305 3.227798 4.507354 3.894262 4.594412 5.694431 5.827422 6.736383 6.768137 6.197014 7.975628 7.500701 0.000000 4.486209 1.402607 5.502760 1.252477 3.370548 2.496351 4.289751 3.583295 5.150545 4.713506 3.967635 5.881703 5.326029 6.135573 3.578693 6.126116 4.685558 5.400365 0.000000 6.951774 5.557478 9.179740 5.905534 6.694911 5.250401 7.238756 4.319151 6.655431 5.151566 2.870671 4.912215 2.460463 3.772694 2.457512 1.395825 1.429217 8.311529 5.870764 0.000000 2.394958 6.012611 2.470888 6.244816 3.789900 4.734944 4.535979 5.355532 4.852167 5.410992 6.359300 6.449674 7.271096 7.288692 6.823078 8.411537 8.003284 1.512730 6.579098 8.739144 0.000000 5.830444 2.390262 6.597021 2.470093 4.553945 3.812475 5.162432 4.703183 6.077407 5.693308 4.999703 6.758935 6.206617 6.979173 4.602994 6.904083 5.509181 6.676186 1.512194 6.613505 7.949852 0.000000 2.117785 2.559418 2.443734 3.373560 1.104505 2.179736 2.187948 3.504574 3.495787 3.960027 4.724319 5.394024 5.989242 6.241521 5.065249 7.215557 6.448648 2.570964 3.135608 7.415338 4.008318 4.214298 0.000000 2.533275 2.128506 4.323176 2.294075 2.162799 1.104181 3.480799 2.189525 3.925927 3.379377 2.769091 4.581453 4.176553 4.897046 2.721387 5.152743 4.051368 3.698185 2.508164 5.111770 4.554612 3.997042 2.542726 0.000000 2.783462 3.999140 2.811339 5.646917 2.171702 3.497603 1.103465 3.988920 2.195190 3.509277 5.437391 4.710921 6.279828 5.949090 6.328194 7.690113 7.698697 3.024542 5.095678 8.307036 4.340173 5.911938 2.494821 4.311653 0.000000 3.425608 2.700162 4.077482 4.779596 2.134019 2.760689 1.107034 3.167804 2.184863 2.922191 4.503065 4.140290 5.376448 5.201704 5.340862 6.725682 6.669445 4.172368 3.926215 7.279870 5.555322 4.510498 2.495519 3.791146 1.786100 0.000000 2.731333 4.616479 4.090989 6.298522 2.888753 3.548702 2.173200 3.156510 1.108997 2.146596 4.405712 2.917053 4.824444 4.194896 5.602082 6.226634 6.812040 3.486409 5.888103 7.087843 4.174634 6.950319 3.861582 4.282517 2.451464 3.086429 0.000000 4.005312 4.478799 5.114237 6.594934 3.477824 3.934053 2.180146 3.385024 1.106300 2.161812 4.589450 2.693011 4.854269 4.053590 5.874173 6.260356 7.045336 4.820960 5.866755 7.218219 5.779553 6.598774 4.336100 4.933291 2.591930 2.466453 1.771668 0.000000 5.130419 5.452490 6.894696 7.388801 4.933760 4.718393 4.181063 3.436868 2.699441 2.182087 3.940521 1.096904 3.447850 2.159796 5.376389 4.653260 6.183741 6.219735 6.787965 5.888291 6.795890 7.607127 5.988211 5.509659 4.847662 4.485437 2.920281 2.482004 0.000000 6.456895 6.087984 8.584169 7.647199 6.278572 5.464613 5.982565 3.949062 4.699809 3.459407 3.474916 2.164684 2.186194 1.096596 4.655062 2.717864 4.901119 7.742702 7.176600 4.108796 8.177891 7.952374 7.316813 5.974745 6.869704 6.156892 4.985747 4.759438 2.497400 0.000000 4.543858 2.833961 6.426512 2.522633 4.094728 2.619474 5.128088 2.788792 5.261492 4.185503 2.201120 4.946521 3.472508 4.678208 1.094237 3.927359 2.149188 5.769506 2.768063 3.439452 6.466234 3.919761 4.475792 2.105187 6.115251 5.169883 5.762292 6.116047 6.027192 5.626075 0.000000 7.437839 6.471437 9.714350 7.427063 7.243143 6.017801 7.388824 4.680159 6.410415 4.923568 3.479772 4.097525 2.182678 2.712509 3.930244 1.096760 3.442948 8.806370 7.168154 2.169091 9.181603 7.887211 8.154755 6.182688 8.407768 7.476418 6.767790 6.721277 4.800231 2.471505 5.024115 0.000000 6.807251 5.097856 8.814768 4.587718 6.499506 4.997962 7.409279 4.693381 7.259671 5.920416 3.457878 6.183157 3.932662 5.366140 2.161072 3.430580 1.095623 8.050069 4.883433 2.188688 8.526033 5.619966 6.939555 4.511522 8.443722 7.407431 7.724570 8.003486 7.261877 5.979215 2.464857 4.345048 0.000000 8.002338 6.566472 10.232394 6.750689 7.773496 6.316331 8.333055 5.414568 7.732812 6.221657 3.966014 5.888430 3.456253 4.661638 3.444092 2.168049 2.191506 9.346906 6.771850 1.095424 9.715049 7.424816 8.469455 6.120019 9.402373 8.356110 8.148273 8.268052 6.813876 4.813302 4.332498 2.508393 2.516314 0.000000 2.510407 6.162255 3.290550 6.578218 3.991214 4.751716 4.598808 5.059987 4.554482 4.984151 5.973186 5.839395 6.709500 6.630278 6.560900 7.823692 7.670620 2.166478 6.863764 8.253186 1.101197 8.273337 4.478514 4.620822 4.528930 5.672693 3.737333 5.466294 6.137003 7.441538 6.373743 8.510199 8.275576 9.209665 0.000000 2.851091 6.173365 3.023388 5.990076 4.201629 4.922992 5.218978 5.659395 5.609148 5.959054 6.499413 7.016955 7.492695 7.703301 6.737929 8.516240 7.841189 2.147644 6.527092 8.675953 1.105475 7.941401 4.294479 4.494815 5.145260 6.166859 5.028272 6.609032 7.488316 8.614218 6.281871 9.339578 8.238023 9.599259 1.781940 0.000000 3.308718 6.897272 2.663227 7.165200 4.586921 5.692804 5.140752 6.327827 5.503166 6.254479 7.396271 7.265612 8.273879 8.191891 7.903851 9.445377 9.097475 2.150477 7.467981 9.817376 1.100237 8.778323 4.694947 5.580076 4.723541 6.157447 4.754292 6.320167 7.493868 9.048084 7.536942 10.184530 9.623602 10.797391 1.811004 1.788761 0.000000 6.385011 2.723956 7.402664 3.112159 5.105861 4.145196 5.574672 4.704087 6.263742 5.679278 4.759131 6.557104 5.799845 6.612115 4.346741 6.358703 5.073385 7.374647 2.149676 6.052011 8.613534 1.104785 4.967871 4.399020 6.431214 4.864754 7.202350 6.698336 7.422009 7.505184 3.866588 7.285289 5.203233 6.798208 8.819610 8.635284 9.492189 0.000000 5.881419 2.588312 6.373301 3.235828 4.482374 4.056399 4.833337 4.965971 5.877499 5.735544 5.503049 6.840873 6.662979 7.240990 5.354983 7.499595 6.361042 6.620537 2.162642 7.376233 8.002778 1.102531 4.058451 4.457120 5.463072 4.036391 6.795455 6.274311 7.572979 8.210270 4.743916 8.437110 6.583653 8.237923 8.373453 8.113743 8.741579 1.778441 0.000000 6.505432 3.331204 7.108260 2.633122 5.327714 4.629617 6.077744 5.625293 7.067461 6.692988 5.835350 7.779013 7.076875 7.946766 5.232763 7.667826 6.015803 7.241197 2.149303 7.215108 8.466066 1.099462 4.843612 4.609797 6.758010 5.478329 7.887679 7.636293 8.655117 8.920509 4.428172 8.675473 5.934549 7.945625 8.873259 8.340246 9.275935 1.797944 1.806815 0.000000 C18H18O4 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,17,16,15,14,12,9,7,18,19,13,10,11,5,8,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1/rA:40OOO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s8;s10;s11;s12s13;s11;s13;s15;s1s3;s2s4;s16s17;s18;s19;s5;s6;s7;s7;s9;s9;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3701862 0.2139245 0.1705225 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= 14196 NPrTT= 72906 LenC2= 12621 LenP2D= 40218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.13D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.962260200791 -995.875664387584 0.086595813207 -996.169218857219 -0.293554469636 -996.257672713884 -0.088453856665 -996.371205062559 -0.113532348675 -996.380562884698 -0.009357822139 -996.381120035527 -0.000557150830 -996.381515433438 -0.000395397910 -996.381534144516 -0.000018711079 -996.381538937829 -0.000004793313 -996.382007838355 -0.000468900526 -996.382008505909 -0.000000667554 -996.382008303504 0.000000202404 -996.382008713269 -0.000000409765 -996.382008725942 -0.000000012673 -996.382008728263 -0.000000002320 -996.382008728678 -0.000000000415 -996.382008728752 -0.000000000074 -996.382008728728 0.000000000024 -996.382008729 19 9.915649538318e+02 -5.894518542180e+03 2.121586436920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796270. IVT= 219246 IEndB= 219246 NGot= 2818572288 MDV= 2277263187 LenX= 2277263187 LenY= 2277197210 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588856. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.86D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.36D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 6.47D-01 4.58D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.96D-04 9.73D-04. 85 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.63D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.95D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.45D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 573 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.100 -2.656 211.152 -27.534 26.611 163.212 450.327 0.048 403.458 -80.584 99.064 317.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3251.500S 2017-07-22T16:39:03.000+02:00 -18.80848 -18.80720 -18.76697 -18.76341 -10.03608 -10.03397 -9.96873 -9.96776 -9.92086 -9.91999 -9.91828 -9.91759 -9.91161 -9.91043 -9.91038 -9.90806 -9.90770 -9.90746 -9.90739 -9.90659 -9.90417 -9.90363 -1.01070 -1.00734 -0.93611 -0.93096 -0.80254 -0.76916 -0.74013 -0.71295 -0.70177 -0.69093 -0.67549 -0.65969 -0.65204 -0.59209 -0.58033 -0.56080 -0.54365 -0.53894 -0.50240 -0.48501 -0.47661 -0.45617 -0.44344 -0.44234 -0.43658 -0.43107 -0.42505 -0.41787 -0.40707 -0.40455 -0.40084 -0.38580 -0.38348 -0.37415 -0.37143 -0.36624 -0.36590 -0.36257 -0.35290 -0.34571 -0.34097 -0.33791 -0.33145 -0.32100 -0.31376 -0.30594 -0.29868 -0.28975 -0.28692 -0.28307 -0.26775 -0.25701 -0.25158 -0.23418 -0.23044 -0.21981 -0.19645 -0.07557 -0.05156 -0.04898 -0.04297 -0.01966 0.02967 0.04590 0.07940 0.08666 0.09425 0.10175 0.10396 0.10702 0.11102 0.11818 0.12451 0.12636 0.12925 0.13040 0.13854 0.14355 0.14953 0.15443 0.15883 0.16156 0.16796 0.16829 0.17137 0.17508 0.18300 0.18471 0.18936 0.19057 0.19834 0.20824 0.21602 0.22398 0.22629 0.23521 0.23742 0.24798 0.24968 0.25625 0.25983 0.26372 0.26393 0.26777 0.27229 0.27762 0.29284 0.30105 0.30215 0.30738 0.31755 0.32474 0.33322 0.34212 0.34537 0.35657 0.35882 0.36196 0.36392 0.36743 0.37906 0.38019 0.38431 0.38501 0.39399 0.39647 0.40050 0.41253 0.42065 0.42428 0.42808 0.44136 0.45187 0.45852 0.47171 0.47395 0.48120 0.48486 0.49788 0.50748 0.51270 0.52764 0.54066 0.54713 0.55088 0.55385 0.57575 0.58220 0.59238 0.60873 0.61793 0.62886 0.64375 0.64731 0.64853 0.66771 0.67846 0.69372 0.71224 0.72682 0.73807 0.75546 0.78136 0.78402 0.82043 0.82748 0.83149 0.85112 0.85890 0.86919 0.88763 0.89835 0.91844 0.92524 0.92715 0.93926 0.95502 0.96073 0.98385 0.99422 1.00478 1.01197 1.03573 1.05077 1.06094 1.07463 1.07780 1.09459 1.10506 1.11017 1.12227 1.14294 1.16267 1.17737 1.18765 1.20537 1.21292 1.22634 1.24851 1.26608 1.29031 1.32495 1.33879 1.39062 1.40929 1.43836 1.47229 1.50211 1.64585 1.66406 1.75895 1.79970 22.29149 22.36261 22.37492 22.47839 22.52953 22.57339 22.59068 22.60489 22.60709 22.61217 22.64447 22.66270 22.68944 22.69502 22.71110 22.77013 22.78027 22.82330 41.51912 41.52183 41.52261 41.53630 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 O O O O 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 -0.278391 -0.264296 -0.246560 -0.255459 -0.101103 -0.272598 -0.480386 0.208450 -0.527334 0.312470 0.165615 -0.412649 0.438469 -0.492048 -0.380436 -0.442310 -0.280463 0.303663 0.308807 -0.244386 -0.757808 -0.760075 0.278067 0.287863 0.251637 0.237635 0.238996 0.228064 0.233727 0.237490 0.270544 0.239842 0.230485 0.228909 0.248830 0.252815 0.244909 0.255289 0.247517 0.246211 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 O O O O C C C C C C C C C C C C C C C C C C -0.278391 -0.264296 -0.246560 -0.255459 0.176963 0.015265 0.008886 0.208450 -0.060274 0.312470 0.165615 -0.178922 0.438469 -0.254558 -0.109892 -0.202469 -0.049978 0.303663 0.308807 -0.015477 -0.011254 -0.011058 0.00000 -6.25149337e-01 -7.02446673e-01 -4.77824136e-01 2.51100058e+02 -2.65602956e+00 2.11152114e+02 -2.75344480e+01 2.66114519e+01 1.63211820e+02 -0.0007 -0.0004 0.0000 2.1634 7.6180 11.9869 28.1155 36.4451 40.8993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0449 36.4051 40.8889 43.9816 58.0639 61.3585 69.2409 73.4212 120.7615 128.3206 175.2110 182.8258 193.3860 219.3959 225.5232 267.2023 289.9596 315.8511 346.7374 387.0802 417.0095 435.0985 469.1589 483.2078 494.0965 509.3278 529.8050 551.2172 564.7419 570.1517 598.2387 606.6517 632.6685 656.9183 677.3189 690.8819 744.6647 761.4596 786.1249 825.8403 834.9058 844.8701 853.8678 863.5218 887.9898 899.0042 902.9990 933.0035 962.1274 976.9678 981.7547 989.9611 995.8780 997.8746 1004.2072 1035.6030 1041.7483 1042.8659 1045.5784 1090.7616 1134.3311 1157.8468 1173.0969 1175.8979 1190.7080 1193.9678 1202.9052 1209.1789 1235.7783 1240.7208 1275.4851 1280.4349 1299.9847 1321.9191 1338.1189 1360.7474 1368.3119 1382.6712 1384.9626 1391.1473 1408.5570 1426.3199 1433.3060 1450.9337 1451.9575 1453.6898 1454.5442 1455.9393 1461.8556 1472.9516 1520.1484 1583.8543 1607.1937 1634.3692 1642.3297 1649.2477 2974.7408 3004.9552 3006.2361 3007.2997 3032.6802 3046.7034 3052.2060 3076.0368 3097.2100 3099.4395 3114.4807 3120.5643 3133.8943 3140.2351 3140.5229 3142.9055 3150.6029 3164.3676 5.7064 5.0453 1.3829 6.0467 1.0516 4.0203 2.5859 3.5546 3.6190 3.8127 5.1572 4.5167 6.0774 5.3971 4.2394 3.3867 3.8879 3.5180 3.2519 4.0268 3.5904 3.9794 3.6020 3.5674 4.8359 3.5769 5.2760 3.9131 3.2723 3.3021 4.9249 4.8397 4.5636 3.4301 4.0744 5.3066 2.9227 1.3554 3.4482 1.8268 3.8700 3.3653 2.4348 3.3857 2.0171 6.4732 3.4602 3.8961 1.3548 2.9663 1.5198 1.9393 1.4139 1.8837 2.3884 2.3273 1.6880 1.6702 2.1929 2.2008 1.5467 1.3158 1.2621 1.2248 2.2312 1.6950 3.1490 1.7250 1.6884 2.1298 1.4198 1.4850 1.4909 1.8373 1.5421 1.4251 1.9092 1.2437 1.2505 1.8934 3.4925 3.4208 3.3968 1.1459 1.0616 1.0615 1.0506 1.0563 1.0932 2.2760 3.5066 7.9324 5.7882 6.6343 9.3477 9.7180 1.0630 1.0648 1.0383 1.0372 1.0943 1.0838 1.0868 1.1009 1.0964 1.0942 1.0863 1.0867 1.0888 1.0975 1.1024 1.1014 1.0942 1.1002 0.0026 0.0039 0.0014 0.0069 0.0021 0.0089 0.0073 0.0113 0.0311 0.0370 0.0933 0.0890 0.1339 0.1531 0.1270 0.1425 0.1926 0.2068 0.2304 0.3555 0.3679 0.4439 0.4671 0.4908 0.6956 0.5467 0.8725 0.7005 0.6149 0.6324 1.0385 1.0494 1.0762 0.8721 1.1013 1.4924 0.9549 0.4630 1.2555 0.7341 1.5894 1.4153 1.0459 1.4875 0.9371 3.0824 1.6624 1.9982 0.7389 1.6681 0.8630 1.1198 0.8262 1.1051 1.4191 1.4706 1.0793 1.0703 1.4125 1.5427 1.1726 1.0393 1.0233 0.9978 1.8638 1.4237 2.6847 1.4860 1.5191 1.9317 1.3609 1.4345 1.4845 1.8917 1.6269 1.5547 2.1061 1.4008 1.4132 2.1589 4.0826 4.1002 4.1115 1.4213 1.3186 1.3217 1.3097 1.3193 1.3765 2.9093 4.7743 11.7243 8.8091 10.4411 14.8551 15.5739 5.5420 5.6650 5.5284 5.5266 5.9301 5.9271 5.9654 6.1371 6.1969 6.1932 6.2081 6.2349 6.3006 6.3766 6.4060 6.4100 6.3995 6.4907 0.1873 0.8556 1.9078 1.2588 0.2709 2.5831 3.1750 0.9885 1.4432 0.2152 3.2449 1.3183 5.7790 7.0324 1.1102 3.2392 4.4505 4.7227 1.9629 1.8429 1.3951 9.2074 19.9029 3.7732 13.0314 0.5374 4.2470 0.3512 6.3955 4.8377 7.4394 3.9812 6.4468 5.7182 4.4857 2.2218 7.9658 40.2535 4.5473 12.6036 23.5021 26.7310 26.5310 1.3704 22.2045 108.1546 25.8214 93.7709 3.8636 25.6947 2.9134 61.1649 9.5101 63.2013 7.1793 5.7264 13.8821 8.7654 31.6773 4.4817 4.6683 2.9008 24.5660 92.3511 256.5282 104.7197 320.5768 5.3011 0.9488 11.4151 7.7550 11.3937 1.6029 3.2413 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