Gaussian 09 GINC-KIMIK2029 CBGUSER 000026612 EM64L-G09RevD.01 28-Apr-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 168.10519999999997 0 1 AuxInfo=1/0/N:12,10,9,7,5,4,6,11,8,13,1,2,3/CRV:10.3,13.1/rA:33OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s9;s8;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12530.inp" -scrdir="/scratch/" chk=000026612.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026612 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 32 13 33 13 5 6 14 15 7 16 17 8 18 19 9 20 21 11 22 10 23 24 12 25 26 13 27 28 29 30 31 1.4272 0.9719 1.3582 0.981 1.2217 1.531 1.5329 1.0968 1.0965 1.5299 1.0966 1.0966 1.5338 1.0966 1.0975 1.5318 1.0971 1.0968 1.532 1.0965 1.5306 1.0975 1.0976 1.5206 1.0964 1.0963 1.5111 1.0967 1.0953 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 1 1 1 6 6 11 7 7 7 10 10 23 9 9 9 12 12 25 8 8 8 13 13 27 10 10 10 29 29 30 2 2 3 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 32 33 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 11 22 11 22 22 10 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 3 11 11 107.8631 111.8746 111.2482 109.5664 109.2627 109.519 109.9587 107.1964 111.2202 109.6077 109.7416 109.5849 109.4102 107.188 112.2055 109.5152 108.4275 109.5469 109.5132 107.5137 113.4504 109.1331 109.5318 108.8259 108.9291 106.7513 108.378 109.1647 107.8907 110.7888 110.0433 110.4975 115.7529 108.7484 108.4505 108.8068 108.3892 106.2882 113.5793 109.2148 109.1878 108.7645 109.0528 106.8215 112.4402 109.6579 109.8744 106.8969 108.473 109.4189 110.8895 110.8659 110.3505 108.2941 108.1657 108.1777 123.702 110.004 126.2938 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 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 32 32 32 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 6 6 6 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 27 27 28 28 1 1 1 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 11 22 3 11 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 11 22 1 11 22 1 11 22 10 23 24 10 23 24 10 23 24 13 27 28 13 27 28 13 27 28 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 2 3 2 3 2 3 170.8781 -68.3642 51.751 0.0448 179.9073 -178.8225 59.8427 -57.6173 59.9349 -61.3999 -178.8599 -57.2319 -178.5667 63.9733 -178.808 -56.9321 60.1083 -57.5376 64.3383 -178.6213 60.0079 -178.1162 -61.0758 -179.0847 -57.5641 58.9723 -57.7365 63.7841 -179.6795 59.5163 -178.9631 -62.4267 -60.9085 179.3462 56.8527 177.2338 57.4885 -65.005 59.5484 -60.1969 177.3097 176.4557 -60.7433 54.4377 54.7634 177.5645 -67.2546 -61.2663 61.5347 176.7157 58.8433 -59.9372 179.7619 178.1162 59.3357 -60.9652 -59.6551 -178.4356 61.2635 -177.3579 -55.7698 60.7032 59.8719 -178.54 -62.067 -55.3072 66.2809 -177.2461 60.2691 -60.0648 -179.8977 -61.5697 178.0964 58.2635 -177.7169 61.9491 -57.8838 178.7519 -1.39 -60.8611 118.9969 57.0323 -123.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5905 LenP2D= 19200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.33D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00255 0.00327 0.00341 0.00351 0.00361 0.00371 0.00491 0.00641 0.01565 0.02236 0.03446 0.03450 0.03466 0.03493 0.03515 0.03537 0.03740 0.04468 0.04639 0.04781 0.04803 0.04809 0.04822 0.04824 0.04866 0.05198 0.05446 0.05540 0.05617 0.07504 0.08326 0.08351 0.08425 0.08445 0.08462 0.08466 0.09387 0.12058 0.12225 0.12272 0.12293 0.12298 0.12313 0.13309 0.14934 0.15998 0.16018 0.16027 0.17050 0.17800 0.19629 0.21334 0.21815 0.21907 0.21939 0.22008 0.22167 0.23504 0.25267 0.25793 0.29057 0.29171 0.29270 0.29294 0.29408 0.29688 0.30318 0.30789 0.33835 0.33952 0.33963 0.33972 0.34008 0.34029 0.34043 0.34056 0.34058 0.34062 0.34074 0.34090 0.34097 0.34146 0.34259 0.34288 0.34305 0.36134 0.38049 0.42106 0.49540 0.51471 0.53142 0.86998 RFO step: Lambda=-3.24276201D-07. 1 2 3 0.00201419 0.00000386 0.00000000 0.00000180 0.00000029 0.00000029 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 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 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 2.77613 1.88285 2.63580 1.88336 2.37609 2.91925 2.91682 2.09900 2.09009 2.92030 2.09944 2.09812 2.90321 2.09708 2.09526 2.92033 2.09844 2.09756 2.92869 2.10573 2.92112 2.09837 2.09862 2.91820 2.09646 2.09628 2.86103 2.09531 2.08796 2.09111 2.09108 2.08958 1.87002 1.91239 1.96961 1.90565 1.92109 1.90819 1.89436 1.86180 1.97464 1.91204 1.90676 1.90565 1.90622 1.85469 1.96973 1.91564 1.91184 1.90378 1.88726 1.87290 1.97857 1.90703 1.90614 1.90624 1.90789 1.85383 1.86577 1.93257 1.91690 1.94606 1.90720 1.89519 1.97871 1.90806 1.90786 1.90581 1.90560 1.85364 1.97236 1.90512 1.90509 1.91176 1.91182 1.85390 1.96409 1.90328 1.94725 1.87863 1.90064 1.86616 1.93652 1.93669 1.94719 1.87783 1.88155 1.88129 2.11961 1.95827 2.20529 3.11439 -1.04580 1.04714 -0.02487 3.11078 3.12948 0.99890 -1.02621 1.00365 -1.12693 3.13115 -1.03454 3.11807 1.09296 3.09938 -1.05637 0.99575 -1.05941 1.06802 3.12014 0.96514 3.09258 -1.13849 -3.13863 -1.00824 1.01270 -1.00448 1.12591 -3.13634 1.01676 -3.13604 -1.11510 -1.12426 3.04447 0.94930 3.02482 0.91037 -1.18480 0.99337 -1.12108 3.06693 3.14047 -1.01204 1.01020 1.00964 3.14032 -1.12062 -1.01183 1.11885 3.14109 1.04211 -1.04113 -3.09855 3.11716 1.03392 -1.02349 -1.06378 3.13616 1.07875 -3.13419 -1.00232 1.01707 1.01706 -3.13425 -1.11487 -1.00267 1.12920 -3.13460 1.04508 -1.04159 -3.13974 -1.08307 3.11344 1.01529 -3.10995 1.08656 -1.01159 2.81583 -0.33207 -1.36983 1.76546 0.64734 -2.50055 0.00002 0.00007 0.00001 0.00002 0.00023 -0.00007 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00011 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 0.00009 -0.00008 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00014 0.00002 0.00005 0.00006 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00010 -0.00004 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00002 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00011 0.00013 0.00007 0.00011 0.00027 -0.00012 -0.00009 0.00004 0.00000 0.00001 0.00001 0.00003 -0.00010 0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00010 0.00004 0.00001 -0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00015 -0.00005 0.00004 0.00001 0.00002 -0.00003 -0.00032 -0.00031 0.00009 0.00002 0.00007 -0.00004 0.00005 -0.00020 0.00007 -0.00005 0.00012 0.00000 -0.00005 -0.00012 0.00000 0.00010 0.00007 -0.00030 0.00022 -0.00011 0.00016 -0.00003 -0.00006 0.00000 -0.00004 -0.00003 0.00023 -0.00044 0.00021 0.00019 0.00004 -0.00022 -0.00017 0.00003 0.00005 0.00002 0.00004 0.00005 0.00007 -0.00005 -0.00008 0.00002 0.00004 -0.00002 -0.00067 0.00015 0.00022 0.00021 0.00006 0.00006 -0.00001 -0.00011 0.00010 -0.00002 0.00001 0.00002 -0.00027 0.00040 -0.00012 -0.00027 -0.00014 -0.00056 -0.00032 0.00071 0.00100 0.00099 0.00108 0.00099 0.00097 0.00107 0.00118 0.00116 0.00126 0.00056 0.00025 0.00023 0.00061 0.00030 0.00027 0.00038 0.00007 0.00004 -0.00044 -0.00035 -0.00045 -0.00044 -0.00036 -0.00045 -0.00061 -0.00053 -0.00062 0.00014 0.00042 0.00054 0.00022 0.00050 0.00062 0.00039 0.00066 0.00078 0.00001 -0.00006 0.00005 -0.00005 -0.00012 -0.00002 0.00001 -0.00005 0.00005 0.00031 0.00036 0.00006 0.00043 0.00048 0.00018 0.00046 0.00052 0.00021 -0.00070 -0.00065 -0.00074 -0.00064 -0.00059 -0.00068 -0.00072 -0.00068 -0.00077 0.00027 0.00037 0.00035 0.00027 0.00037 0.00035 0.00026 0.00036 0.00034 -0.00178 -0.00069 -0.00185 -0.00076 -0.00164 -0.00055 0.00001 0.00005 -0.00011 -0.00002 0.00015 -0.00013 -0.00009 0.00001 0.00001 -0.00006 0.00001 0.00000 0.00005 0.00004 -0.00004 -0.00005 0.00001 0.00000 0.00023 -0.00005 0.00002 -0.00002 0.00000 -0.00009 0.00000 -0.00001 -0.00012 -0.00011 0.00004 -0.00002 -0.00001 -0.00002 0.00068 -0.00031 0.00004 0.00001 0.00005 -0.00002 0.00001 -0.00009 -0.00009 0.00002 0.00009 0.00000 0.00004 -0.00006 -0.00006 -0.00003 -0.00007 0.00016 0.00012 -0.00012 0.00000 0.00000 0.00003 -0.00005 0.00003 -0.00001 0.00039 0.00003 0.00001 0.00001 -0.00014 -0.00029 -0.00007 0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00021 -0.00020 0.00007 0.00033 -0.00010 0.00013 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00003 -0.00005 0.00015 -0.00010 -0.00169 -0.00142 -0.00176 0.00029 0.00023 0.00057 0.00062 0.00062 0.00057 0.00062 0.00062 0.00064 0.00069 0.00070 0.00047 0.00061 0.00041 0.00049 0.00063 0.00043 0.00037 0.00052 0.00031 0.00015 0.00009 0.00010 0.00012 0.00005 0.00006 0.00007 0.00001 0.00001 0.00048 0.00018 0.00063 0.00044 0.00015 0.00060 0.00044 0.00014 0.00059 -0.00047 -0.00045 -0.00041 -0.00044 -0.00041 -0.00038 -0.00041 -0.00039 -0.00035 0.00130 0.00115 0.00107 0.00182 0.00167 0.00159 0.00146 0.00131 0.00123 -0.00017 -0.00024 -0.00021 -0.00021 -0.00028 -0.00025 -0.00022 -0.00029 -0.00026 0.00032 0.00032 0.00032 0.00039 0.00039 0.00039 0.00037 0.00037 0.00036 0.00009 0.00002 -0.00007 -0.00013 0.00022 0.00015 -0.00010 0.00018 -0.00003 0.00008 0.00042 -0.00026 -0.00018 0.00004 0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00009 -0.00004 -0.00007 0.00000 0.00001 0.00033 -0.00001 0.00003 -0.00005 -0.00006 -0.00008 -0.00002 -0.00001 -0.00027 -0.00016 0.00008 -0.00001 0.00001 -0.00004 0.00037 -0.00061 0.00013 0.00002 0.00011 -0.00007 0.00006 -0.00029 -0.00001 -0.00003 0.00021 0.00000 -0.00001 -0.00017 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0.00073 0.00063 0.00072 0.00070 -0.00169 -0.00066 -0.00192 -0.00089 -0.00142 -0.00040 2.77602 1.88303 2.63577 1.88344 2.37651 2.91900 2.91664 2.09905 2.09011 2.92025 2.09945 2.09816 2.90316 2.09716 2.09522 2.92026 2.09844 2.09757 2.92902 2.10572 2.92115 2.09833 2.09856 2.91811 2.09644 2.09627 2.86076 2.09516 2.08804 2.09110 2.09109 2.08953 1.87038 1.91178 1.96974 1.90567 1.92121 1.90813 1.89443 1.86152 1.97462 1.91201 1.90697 1.90565 1.90622 1.85452 1.96968 1.91572 1.91184 1.90365 1.88760 1.87267 1.97872 1.90700 1.90611 1.90619 1.90787 1.85379 1.86639 1.93216 1.91711 1.94626 1.90710 1.89468 1.97847 1.90814 1.90791 1.90586 1.90563 1.85369 1.97241 1.90505 1.90505 1.91176 1.91189 1.85390 1.96321 1.90323 1.94754 1.87917 1.90060 1.86635 1.93650 1.93659 1.94724 1.87781 1.88159 1.88134 2.11929 1.95882 2.20507 3.11243 -1.04737 1.04482 -0.02489 3.11171 3.13105 1.00051 -1.02450 1.00521 -1.12534 3.13284 -1.03271 3.11993 1.09492 3.10041 -1.05550 0.99638 -1.05832 1.06896 3.12084 0.96589 3.09317 -1.13813 -3.13891 -1.00850 1.01235 -1.00481 1.12560 -3.13673 1.01622 -3.13656 -1.11570 -1.12364 3.04508 0.95048 3.02549 0.91102 -1.18358 0.99419 -1.12028 3.06830 3.14001 -1.01254 1.00984 1.00915 3.13979 -1.12102 -1.01223 1.11841 3.14078 1.04372 -1.03962 -3.09742 3.11942 1.03608 -1.02172 -1.06186 3.13799 1.08019 -3.13506 -1.00320 1.01612 1.01622 -3.13512 -1.11580 -1.00362 1.12823 -3.13563 1.04568 -1.04090 -3.13907 -1.08241 3.11420 1.01602 -3.10933 1.08728 -1.01089 2.81414 -0.33273 -1.37174 1.76457 0.64592 -2.50095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000031 0.008832 0.002013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.046642e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 32 13 33 13 5 6 14 15 7 16 17 8 18 19 9 20 21 11 22 10 23 24 12 25 26 13 27 28 29 30 31 1.4691 0.9964 1.3948 0.9966 1.2574 1.5448 1.5435 1.1107 1.106 1.5454 1.111 1.1103 1.5363 1.1097 1.1088 1.5454 1.1104 1.11 1.5498 1.1143 1.5458 1.1104 1.1105 1.5442 1.1094 1.1093 1.514 1.1088 1.1049 1.1066 1.1066 1.1058 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 8 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 1 1 1 6 6 11 7 7 7 10 10 23 9 9 9 12 12 25 8 8 8 13 13 27 10 10 10 29 29 30 2 2 3 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 32 33 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 11 22 11 22 22 10 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 3 11 11 107.144 109.5717 112.8503 109.1855 110.0704 109.3315 108.5391 106.6733 113.1383 109.5516 109.2492 109.1856 109.2184 106.2659 112.8575 109.7584 109.5405 109.0788 108.1321 107.3094 113.3637 109.2647 109.2137 109.2193 109.3138 106.2169 106.9008 110.7279 109.8302 111.5013 109.2745 108.5864 113.3716 109.3235 109.3123 109.1951 109.1826 106.2057 113.0081 109.1556 109.1536 109.5359 109.5393 106.2208 112.5338 109.0496 111.5692 107.6376 108.8988 106.923 110.9542 110.9642 111.5655 107.5916 107.805 107.7899 121.4445 112.2005 126.3539 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 32 32 32 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 6 6 6 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 27 27 28 1 1 1 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 8 8 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 6 11 22 3 11 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 11 22 1 11 22 1 11 22 10 23 24 10 23 24 10 23 24 13 27 28 13 27 28 13 27 28 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 2 3 2 3 2 178.4413 -59.9202 59.9966 -1.4247 178.2343 179.3062 57.233 -58.7973 57.5049 -64.5683 179.4014 -59.2745 178.6523 62.622 177.5815 -60.5256 57.0521 -60.6997 61.1932 178.7709 55.2987 177.1916 -65.2307 -179.8301 -57.768 58.0234 -57.5525 64.5097 -179.6989 58.2561 -179.6817 -63.8903 -64.4154 174.4355 54.391 173.3096 52.1605 -67.884 56.9158 -64.2332 175.7222 179.9354 -57.9854 57.8804 57.848 179.9272 -64.207 -57.9738 64.1054 179.9712 59.7084 -59.6526 -177.5337 178.6004 59.2394 -58.6417 -60.9503 179.6887 61.8076 -179.5761 -57.4286 58.2735 58.2732 -179.5794 -63.8772 -57.4489 64.6986 -179.5992 59.8788 -59.679 -179.8939 -62.0554 178.3869 58.172 -178.1873 62.255 -57.96 161.3352 -19.026 -78.4853 101.1535 37.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:12,10,9,7,5,4,6,11,8,13,1,2,3/CRV:10.3,13.1/rA:33OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s9;s8;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.157494 0.000000 2.844855 2.275706 0.000000 2.923846 6.214556 5.284166 0.000000 4.332395 7.403792 6.724803 1.530959 0.000000 2.402030 4.875514 4.368811 1.532908 2.528766 0.000000 5.277722 8.718732 7.772713 2.525877 1.529919 3.888504 0.000000 1.427211 3.715399 2.852036 2.545470 3.901160 1.533780 5.071303 0.000000 6.691050 9.963436 9.192793 3.908664 2.559720 5.088250 1.531769 6.417396 0.000000 7.822213 11.298260 10.345999 5.118315 3.950283 6.441703 2.593562 7.663340 1.530637 0.000000 2.412398 2.352133 2.441637 3.897406 5.051721 2.523411 6.380057 1.532032 7.611345 8.952732 0.000000 9.183742 12.511235 11.705953 6.430322 5.109567 7.637763 3.943577 8.956437 2.552866 1.520594 10.159635 0.000000 2.909078 1.358239 1.221701 5.074172 6.379585 3.879416 7.599526 2.529433 8.922415 10.191438 1.511120 11.468156 0.000000 3.275397 6.398610 5.265965 1.096781 2.161352 2.162457 2.763635 2.766738 4.190182 5.226834 4.183433 6.590872 5.201295 0.000000 2.596466 6.426159 5.267183 1.096501 2.157256 2.167856 2.737257 2.792837 4.179668 5.235471 4.210092 6.618678 5.218819 1.765318 0.000000 4.919766 7.478396 7.006382 2.161774 1.096640 2.765872 2.160569 4.186104 2.788842 4.211286 5.165553 5.193461 6.552172 2.499823 3.063887 0.000000 4.488474 7.477809 6.994119 2.163453 1.096600 2.750156 2.158306 4.188875 2.799907 4.253387 5.163921 5.254992 6.546588 3.068087 2.514125 1.765188 0.000000 3.350222 4.987709 4.804458 2.162271 2.741776 1.096597 4.173167 2.163443 5.197259 6.600722 2.739265 7.685871 4.162339 2.518905 3.070639 2.523817 3.049846 0.000000 2.647361 5.004748 4.770339 2.148934 2.750800 1.097499 4.159543 2.163682 5.203454 6.616881 2.760886 7.725725 4.157430 3.057892 2.487843 3.104949 2.516229 1.769572 0.000000 5.461038 8.844268 7.746338 2.737813 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3.659894 10.495110 10.267613 10.927486 0.000000 4.892218 0.996631 2.388476 7.043863 8.351717 5.794552 9.617767 4.492839 10.925143 12.197935 3.281987 13.496167 1.967255 7.099118 7.183852 8.430801 8.524214 5.878367 6.040007 9.651617 9.737948 4.587008 11.061404 10.983051 12.218392 12.295716 3.668163 3.481974 13.579160 13.647870 14.388128 4.331605 0.000000 3.6089909 0.1607311 0.1566743 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5870 LenP2D= 19068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.38D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.530866047573 -617.678116544342 -0.147250496769 -617.844613835245 -0.166497290903 -616.956474475192 0.888139360053 -617.843432762928 -0.886958287736 -617.943000234554 -0.099567471626 -617.943422250888 -0.000422016334 -617.943694564096 -0.000272313208 -617.943718401948 -0.000023837852 -617.943600974428 0.000117427520 -617.943600894163 0.000000080265 -617.943601106504 -0.000000212341 -617.943601155671 -0.000000049168 -617.943601168854 -0.000000013182 -617.943601169286 -0.000000000432 -617.943601169298 -0.000000000012 -617.943601169308 -0.000000000010 -617.943601169 17 6.156436974814e+02 -3.010750781762e+03 9.933239203368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45370882e-01 6.96431265e-01 3.69812438e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016361257 -0.011464928 -0.023651366 -0.014251482 0.021503666 -0.004332570 -0.008485470 -0.049391472 0.011633264 -0.000531640 0.006766852 -0.003494497 0.001467359 -0.007657903 0.002375445 -0.001685258 -0.010776986 0.001451315 0.006783665 0.001304642 0.000018239 0.001660523 0.014817555 0.000704128 0.000018067 0.003041997 -0.000148524 -0.005945391 -0.003499736 0.000669392 0.000303015 -0.003594800 0.005922880 0.002384697 0.000676956 -0.000627919 0.025859384 0.033084112 -0.006994054 0.000365021 -0.003347789 0.007650549 -0.002817634 -0.004672300 -0.002852473 0.000968420 0.007329876 0.004449917 -0.000322843 0.003751427 -0.007394937 -0.000737340 0.006262437 0.004730133 -0.002502236 0.002512746 -0.006535853 -0.000718554 -0.004023797 0.007474666 -0.001451601 -0.007043648 -0.004303033 0.000152737 0.002588116 0.012854252 0.000611473 0.003844776 -0.007695594 0.000291354 0.007720015 0.004364540 -0.001457231 -0.004365882 0.007288205 -0.000520246 -0.007661926 -0.003945281 0.001802475 0.005019543 -0.004326037 -0.001769414 0.008187384 0.001124429 0.001193611 0.006422452 0.003985707 0.001726694 0.003574371 -0.006584850 0.007132944 -0.002602895 0.000956400 -0.014373671 -0.012187436 0.003778360 -0.011512686 -0.006117427 0.001455166 0.049391472 0.009294143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.953095398296 -617.953131599979 -0.000036201684 -617.953131442835 0.000000157145 -617.953131709671 -0.000000266836 -617.953131759975 -0.000000050305 -617.953131766252 -0.000000006277 -617.953131766799 -0.000000000547 -617.953131766840 -0.000000000041 -617.953131766842 -0.000000000001 -617.953131767 9 6.148318779791e+02 -2.990008696551e+03 9.834613846006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827657 -18.786321 -18.743729 -10.056788 -9.955314 -9.925235 -9.891114 -9.883142 -9.881578 -9.880461 -9.880219 -9.879937 -9.875336 -1.035140 -0.954497 -0.914998 -0.733370 -0.719098 -0.697011 -0.663141 -0.620241 -0.581832 -0.549053 -0.520211 -0.508156 -0.504679 -0.466040 -0.457411 -0.428933 -0.423447 -0.415645 -0.396588 -0.389985 -0.370111 -0.368445 -0.357477 -0.351455 -0.347938 -0.336153 -0.320398 -0.313025 -0.309228 -0.293973 -0.289507 -0.285016 -0.277930 -0.272864 -0.270104 -0.266493 -0.258617 -0.244317 -0.210753 -0.068564 0.025382 0.072420 0.084281 0.091456 0.094299 0.100172 0.112419 0.121603 0.124952 0.131499 0.141260 0.148476 0.154709 0.160610 0.162968 0.173059 0.176710 0.180276 0.183907 0.187968 0.189986 0.198234 0.202208 0.205844 0.215809 0.220815 0.229548 0.236996 0.242376 0.247704 0.257281 0.269462 0.279925 0.281434 0.284371 0.306299 0.313345 0.318999 0.329383 0.339776 0.345103 0.346243 0.357188 0.369181 0.381525 0.385350 0.397715 0.410614 0.430772 0.432511 0.453664 0.455944 0.467188 0.483104 0.498591 0.508293 0.523457 0.533229 0.537767 0.545722 0.590257 0.596515 0.629835 0.664885 0.683674 0.726052 0.760608 0.781907 0.800938 0.820621 0.847613 0.870355 0.889277 0.900336 0.919888 0.944076 0.961866 0.981808 0.986571 0.997397 0.999085 1.018827 1.025291 1.042485 1.065297 1.076993 1.088652 1.092632 1.126197 1.141454 1.160988 1.173125 1.182651 1.190700 1.193480 1.226859 1.281741 1.318591 1.358388 1.442365 1.538270 1.547986 1.670093 1.694812 22.373005 22.493298 22.538627 22.582598 22.615870 22.636055 22.651493 22.674634 22.692443 22.699202 41.433831 41.504824 41.529428 29.115959 29.117282 29.118436 15.957806 15.960727 15.954662 15.956805 15.958939 15.958237 15.958557 15.957861 15.957798 15.957740 2.509114 2.826184 2.524602 1.522462 1.376596 1.389795 1.440756 1.531467 1.680540 1.645770 1.468024 1.261888 1.210487 1.265595 1.744574 2.100086 1.283775 1.055734 1.283967 1.043650 1.103008 1.478532 1.065881 1.902030 1.399253 1.383598 1.122669 1.407977 1.255184 2.374668 1.173237 1.218126 1.806164 1.177411 1.205569 1.028216 1.716093 2.270176 2.232271 2.278075 1.574286 1.634904 1.485469 1.101599 0.944960 1.035148 1.166179 1.602769 1.166654 1.582533 1.362164 1.145078 1.085149 1.207135 1.395503 1.144070 1.625171 1.164647 0.932729 1.555465 1.222075 1.325978 1.375579 1.211684 1.326170 1.451126 1.351940 1.468363 1.430867 1.622794 1.388201 1.625621 1.298191 1.617629 1.546458 1.546276 1.028932 1.198884 1.648875 1.561185 2.050226 1.686149 1.592823 1.840147 1.860070 1.484406 1.836620 1.512384 2.139563 2.650995 2.184271 1.663650 2.680346 2.548509 2.482786 2.612022 1.996472 2.145929 1.311471 1.832025 2.182126 2.532820 2.628809 2.128860 2.396395 2.466312 2.592187 2.507230 2.589002 2.564843 3.037478 3.069755 2.979771 3.026494 2.792802 3.031896 2.944174 3.098469 2.811041 2.894641 2.669019 3.037175 3.020625 2.922526 2.506295 2.681385 2.584755 2.602602 2.617277 2.618288 2.607427 2.602904 2.650370 2.624024 2.592033 2.658933 2.737290 2.848711 2.778437 2.863660 4.125323 3.562477 5.139913 4.867145 57.404951 57.413378 57.415406 57.414521 57.407791 57.388566 57.389271 57.380583 57.377610 57.372310 105.855012 105.844549 105.848538 6.148318779791D+02 PT1455.600S 2017-04-28T17:57:02.000+02:00 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.458439 -0.388243 -0.237515 -0.389771 -0.393001 -0.423731 -0.384564 -0.060293 -0.356405 -0.370846 -0.539980 -0.698283 0.169666 0.190351 0.245231 0.192241 0.201584 0.197743 0.213640 0.191465 0.200464 0.213544 0.191909 0.185010 0.197495 0.199956 0.273387 0.251417 0.210632 0.211545 0.217394 0.367549 0.378850 0.00000 -9.92523 -9.89111 -9.88314 -9.88158 -9.88046 -9.88022 -9.87994 -9.87534 -1.03514 -0.95450 -0.91500 -0.73337 -0.71910 -0.69701 -0.66314 -0.62024 -0.58183 -0.54905 -0.52021 -0.50816 -0.50468 -0.46604 -0.45741 -0.42893 -0.42345 -0.41564 -0.39659 -0.38999 -0.37011 -0.36844 -0.35748 -0.35145 -0.34794 -0.33615 -0.32040 -0.31302 -0.30923 -0.29397 -0.28951 -0.28502 -0.27793 -0.27286 -0.27010 -0.26649 -0.25862 -0.24432 -0.21075 -0.06856 0.02538 0.07242 0.08428 0.09146 0.09430 0.10017 0.11242 0.12160 0.12495 0.13150 0.14126 0.14848 0.15471 0.16061 0.16297 0.17306 0.17671 0.18028 0.18391 0.18797 0.18999 0.19823 0.20221 0.20584 0.21581 0.22081 0.22955 0.23700 0.24238 0.24770 0.25728 0.26946 0.27993 0.28143 0.28437 0.30630 0.31334 0.31900 0.32938 0.33978 0.34510 0.34624 0.35719 0.36918 0.38152 0.38535 0.39772 0.41061 0.43077 0.43251 0.45366 0.45594 0.46719 0.48310 0.49859 0.50829 0.52346 0.53323 0.53777 0.54572 0.59026 0.59651 0.62984 0.66489 0.68367 0.72605 0.76061 0.78191 0.80094 0.82062 0.84761 0.87036 0.88928 0.90034 0.91989 0.94408 0.96187 0.98181 0.98657 0.99740 0.99908 1.01883 1.02529 1.04249 1.06530 1.07699 1.08865 1.09263 1.12620 1.14145 1.16099 1.17312 1.18265 1.19070 1.19348 1.22686 1.28174 1.31859 1.35839 1.44237 1.53827 1.54799 1.67009 1.69481 22.37301 22.49330 22.53863 22.58260 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13235 0.85948 0.94195 0.92660 1.16172 1.09867 1.17937 0.39252 0.33957 0.43784 1.13238 0.85935 0.95645 0.88753 0.99980 1.18998 1.25357 0.21001 0.41352 0.50115 1.13253 0.85919 0.97405 0.86064 1.29048 1.05060 1.03717 0.45564 0.21529 0.38663 1.17429 0.81422 0.72269 0.62285 0.85077 0.89333 0.91450 0.04013 0.15343 0.19218 1.17431 0.81422 0.72352 0.61908 0.86027 0.88107 0.90968 0.05097 0.14891 0.19834 1.17429 0.81416 0.72582 0.62262 0.85880 0.88404 0.92022 0.03932 0.15228 0.21473 1.17431 0.81422 0.72388 0.61813 0.85879 0.88273 0.90986 0.04589 0.15070 0.19600 1.17447 0.81409 0.74074 0.55617 0.88855 0.79244 0.85092 0.06235 0.06600 0.09951 1.17432 0.81423 0.72489 0.61156 0.85900 0.88074 0.90920 0.04098 0.14566 0.19218 1.17431 0.81428 0.72450 0.60699 0.85260 0.88395 0.91201 0.04590 0.15022 0.19204 1.17424 0.81414 0.72844 0.63907 0.84839 0.90656 0.94092 0.07153 0.15329 0.24400 1.17427 0.81436 0.72500 0.68399 0.88174 0.90247 0.91397 0.16518 0.20555 0.23025 1.17473 0.81390 0.81231 0.24474 0.86798 0.84149 0.69728 0.09949 0.07202 0.17757 0.51372 0.30595 0.51108 0.24713 0.51402 0.30163 0.51375 0.29075 0.51290 0.29615 0.51103 0.27810 0.51368 0.29827 0.51347 0.29209 0.51505 0.28930 0.51353 0.29811 0.51359 0.30081 0.51419 0.29164 0.51411 0.28984 0.50134 0.23017 0.50549 0.24303 0.51101 0.28004 0.51096 0.27919 0.51142 0.27375 0.47455 0.15734 0.47135 0.14728 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.470064 -0.403751 -0.262211 -0.378375 -0.380357 -0.406263 -0.374515 -0.045249 -0.352760 -0.356796 -0.520554 -0.696770 0.198492 0.180325 0.241783 0.184353 0.195502 0.190948 0.210868 0.188049 0.194441 0.195646 0.188363 0.185597 0.194178 0.196048 0.268483 0.251484 0.208947 0.209855 0.214825 0.368109 0.381370 0.00000 -5.15211482e-01 7.54240320e-01 4.90884520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3095 1.9171 1.2477 2.6357 -69.9034 -85.7880 -81.5013 -4.8453 -2.5398 -1.3572 9.1608 -6.7238 -2.4370 -4.8453 -2.5398 -1.3572 -199.0608 -6.1602 4.2577 -2.7944 7.2171 11.3576 -20.4266 1.1704 0.4796 4.2032 -7325.0872 -367.9546 -179.3950 -97.8960 -88.3655 9.7465 -3.2541 -23.3326 -19.8809 -1551.5584 -1378.6925 -89.0306 -5.1330 4.4859 -1.0497 0 -617.9531318 4.092E-9 5.157E-5 6.810845,-4.9989672,-1.8118779,-3.6023588,-1.8882812,-1.0090625 C01 [X(C10H20O3)] -0.5152115 0.7542403 0.4908845 @ -0.000060179 0.000051628 0.000008748 -0.000024113 0.000021207 0.000012468 -0.000034612 -0.000236609 0.000007345 0.000028959 0.000082388 -0.000039010 -0.000057118 -0.000071849 0.000018892 0.000011352 -0.000041398 0.000037560 0.000000993 0.000020653 -0.000011524 0.000147082 -0.000065911 -0.000027906 -0.000016695 0.000028601 -0.000013874 0.000032446 0.000001158 -0.000003676 -0.000114685 -0.000019344 -0.000070907 0.000008920 -0.000009156 0.000016598 0.000163970 0.000278464 -0.000022623 -0.000006552 -0.000007436 -0.000001455 0.000004184 -0.000013730 0.000021277 -0.000003102 -0.000001675 -0.000009143 0.000010088 0.000018749 0.000007972 0.000000004 0.000022196 -0.000011374 0.000008677 0.000004663 0.000025956 0.000003597 0.000011173 -0.000009371 0.000004212 0.000009679 0.000010920 -0.000033731 0.000025085 -0.000010710 0.000003750 -0.000002171 0.000024317 -0.000003854 -0.000022261 -0.000008805 -0.000001597 0.000025181 -0.000009606 -0.000005442 0.000015717 0.000017738 0.000015393 -0.000025628 0.000039505 -0.000012609 0.000017480 0.000008594 -0.000005560 -0.000001859 -0.000004337 -0.000010571 0.000006801 0.000010709 -0.000016511 0.000021797 -0.000003391 -0.000036787 -0.000084520 -0.000008332 0.000000089 -0.000059075 -0.000002554 168.10519999999997 AuxInfo=1/0/N:12,10,9,7,5,4,6,11,8,13,1,2,3/CRV:10.3,13.1/rA:33OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s9;s8;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000026612 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,10,9,7,5,4,6,11,8,13,1,2,3/CRV:10.3,13.1/rA:33OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s9;s8;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13167.inp" -scrdir="/scratch/" chk=000026612-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 000026612 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000274 0.000066 0.116146 0.030013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.586227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.7623076791 170 392 170 52 52 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 33 33 33 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 0 168.10519999999997 AuxInfo=1/0/N:12,10,9,7,5,4,6,11,8,13,1,2,3/CRV:10.3,13.1/rA:33OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s9;s8;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351825 0.000000 2.835692 2.314364 0.000000 2.973341 6.274635 5.364619 0.000000 4.357507 7.512932 6.817327 1.544801 0.000000 2.414678 4.949579 4.421452 1.543514 2.573074 0.000000 5.359882 8.832254 7.902018 2.578894 1.545355 3.956664 0.000000 1.469065 3.763316 2.911156 2.566111 3.945403 1.536313 5.144815 0.000000 6.750580 10.089700 9.318955 3.963272 2.582716 5.155745 1.545372 6.491599 0.000000 7.873550 11.403779 10.463775 5.162087 3.966453 6.503292 2.583198 7.727982 1.545792 0.000000 2.484278 2.415259 2.475885 3.936463 5.123315 2.550977 6.474171 1.549796 7.705497 9.039910 0.000000 9.243519 12.662510 11.851285 6.504326 5.159554 7.732528 3.961855 9.053381 2.576858 1.544243 10.281892 0.000000 2.987854 1.394806 1.257372 5.112542 6.446633 3.904872 7.691175 2.548025 9.015829 10.274261 1.513990 11.585621 0.000000 3.402764 6.379480 5.430142 1.110744 2.178975 2.179740 2.802461 2.817856 4.245526 5.272832 4.214882 6.675875 5.243996 0.000000 2.581669 6.504536 5.245793 1.106030 2.186872 2.165949 2.828275 2.761027 4.269677 5.303301 4.230971 6.707201 5.222251 1.778205 0.000000 4.967099 7.539328 7.152615 2.183888 1.110973 2.799547 2.179633 4.246044 2.807721 4.251034 5.221593 5.270777 6.619753 2.541464 3.101967 0.000000 4.455909 7.668711 7.029232 2.179457 1.110279 2.806830 2.179544 4.223714 2.813473 4.255638 5.257226 5.281133 6.622689 3.094819 2.534240 1.777068 0.000000 3.378578 4.962675 4.890645 2.184493 2.827949 1.109724 4.260498 2.169400 5.297528 6.700160 2.722171 7.832486 4.155710 2.522260 3.087475 2.598369 3.170652 0.000000 2.607300 5.179347 4.750958 2.180968 2.796748 1.108765 4.245432 2.156352 5.271715 6.683739 2.805015 7.811549 4.190833 3.096457 2.531444 3.108487 2.572597 1.786906 0.000000 5.605524 8.900333 7.941052 2.805802 2.180268 4.240993 1.110446 5.269816 2.179694 2.810787 6.641112 4.247949 7.773028 2.570769 3.151644 2.537136 3.095421 4.438021 4.776645 0.000000 5.164371 9.014182 7.836303 2.806818 2.179260 4.248468 1.109979 5.256646 2.180572 2.813075 6.672701 4.254421 7.780310 3.124484 2.602313 3.094856 2.532044 4.796567 4.447977 1.775837 0.000000 2.123785 3.955694 2.982807 2.766895 4.227876 2.175344 5.239877 1.114303 6.659714 7.785136 2.178166 9.168876 2.795133 2.558536 3.030410 4.459120 4.755034 2.552328 3.079943 5.127845 5.392865 0.000000 6.819290 10.209767 9.479628 4.254396 2.813062 5.279357 2.181020 6.668250 1.110412 2.179721 7.798606 2.806228 9.146488 4.783669 4.462089 3.131429 2.587052 5.490076 5.159378 3.096101 2.536658 7.009965 0.000000 7.157310 10.106919 9.564263 4.251954 2.812115 5.271113 2.180970 6.676481 1.110540 2.179655 7.769196 2.799604 9.137964 4.440229 4.801831 2.579406 3.138917 5.177316 5.443045 2.536077 3.096562 6.806145 1.776127 0.000000 8.035455 11.450645 10.486198 5.272900 4.249373 6.674474 2.806207 7.805360 2.178458 1.109400 9.154328 2.182023 10.329265 5.147309 5.475310 4.441906 4.785202 6.809910 7.027650 2.576555 3.128862 7.703783 3.093721 2.536380 0.000000 7.744254 11.547775 10.417369 5.281834 4.254333 6.686494 2.812743 7.805387 2.178359 1.109302 9.185245 2.181994 10.343820 5.454119 5.188692 4.785660 4.445660 7.054689 6.814851 3.136968 2.586396 7.892246 2.530816 3.093617 1.774504 0.000000 2.728369 2.808824 3.048193 4.247470 5.249978 2.780965 6.675919 2.180141 7.798111 9.192259 1.108792 10.357764 2.130461 4.770864 4.469884 5.386077 5.148304 3.029309 2.577602 7.014718 6.836484 3.092977 7.733400 7.888975 9.435412 9.310890 0.000000 3.448890 2.522193 3.265693 4.227192 5.259027 2.813558 6.652047 2.209456 7.793736 9.165722 1.104901 10.344673 2.143971 4.381046 4.764985 5.122162 5.478192 2.524676 3.189929 6.744425 7.021130 2.547025 7.945958 7.700030 9.227891 9.439053 1.778608 0.000000 9.578573 12.713232 12.078779 6.718752 5.316386 7.847846 4.282475 9.222327 2.844185 2.198042 10.367402 1.106566 11.716875 6.831984 7.090094 5.192991 5.502587 7.790540 7.968432 4.467103 4.816441 9.308278 3.171398 2.613631 2.547335 3.108216 10.466044 10.312353 0.000000 9.333054 12.799885 12.017662 6.724716 5.318935 7.856670 4.285970 9.221133 2.842774 2.198158 10.393403 1.106553 11.728493 7.066692 6.868925 5.490038 5.206291 8.005090 7.778488 4.813917 4.480460 9.464860 2.619249 3.158669 3.108382 2.548785 10.351524 10.501320 1.785803 0.000000 10.054826 13.579893 12.667493 7.359213 6.099944 8.663509 4.782061 9.924031 3.540569 2.205145 11.209360 1.105758 12.468450 7.453954 7.487074 6.261742 6.270208 8.800206 8.783492 4.937388 4.942851 9.980639 3.821622 3.817686 2.531151 2.529822 11.322815 11.297558 1.787592 1.787410 0.000000 0.996359 3.968346 2.068978 3.857379 5.301160 3.278216 6.243571 2.003450 7.674702 8.744355 2.639344 10.148363 2.590198 4.113385 3.444475 5.883121 5.446857 4.131434 3.527344 6.400665 6.009135 2.364330 7.781025 8.085360 8.849643 8.581421 3.001872 3.659893 10.495109 10.267613 10.927486 0.000000 4.892218 0.996631 2.388476 7.043863 8.351717 5.794551 9.617767 4.492839 10.925142 12.197934 3.281986 13.496167 1.967255 7.099119 7.183853 8.430800 8.524214 5.878367 6.040007 9.651618 9.737948 4.587008 11.061404 10.983051 12.218392 12.295715 3.668163 3.481974 13.579160 13.647869 14.388128 4.331605 0.000000 C10H20O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,10,9,7,5,4,6,11,8,13,1,2,3/CRV:10.3,13.1/rA:33OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s9;s8;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6089916 0.1607311 0.1566743 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= 7021 NPrTT= 34786 LenC2= 5870 LenP2D= 19068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.38D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.556361303619 -617.693462727951 -0.137101424333 -617.819609679382 -0.126146951430 -616.671109303286 1.148500376096 -617.820228913358 -1.149119610072 -617.951145668246 -0.130916754888 -617.952295618510 -0.001149950264 -617.952876674395 -0.000581055885 -617.952937886213 -0.000061211818 -617.952940483541 -0.000002597328 -617.953099253557 -0.000158770016 -617.953099165241 0.000000088316 -617.953099336423 -0.000000171181 -617.953099360593 -0.000000024170 -617.953099363917 -0.000000003324 -617.953099364069 -0.000000000153 -617.953099364086 -0.000000000017 -617.953099364 17 6.148319178534e+02 -2.990008657082e+03 9.834613321855e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150065. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.14D-15 1.00D-09 XBig12= 1.23D+02 5.45D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 6.34D+01 2.82D+00. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 1.38D-01 4.47D-02. 98 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 4.48D-05 5.50D-04. 42 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 2.26D-09 3.93D-06. 4 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 1.41D-13 4.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 441 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.671 1.345 108.465 2.922 -1.140 92.129 186.899 3.503 203.023 5.661 1.044 159.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.600S 2017-04-28T18:02:21.000+02:00 -18.82766 -18.78633 -18.74374 -10.05679 -9.95532 -9.92524 -9.89111 -9.88314 -9.88157 -9.88046 -9.88022 -9.87993 -9.87534 -1.03514 -0.95450 -0.91500 -0.73337 -0.71910 -0.69701 -0.66314 -0.62024 -0.58183 -0.54905 -0.52021 -0.50816 -0.50468 -0.46604 -0.45742 -0.42894 -0.42345 -0.41564 -0.39659 -0.38998 -0.37011 -0.36844 -0.35747 -0.35146 -0.34794 -0.33615 -0.32039 -0.31302 -0.30923 -0.29398 -0.28951 -0.28502 -0.27793 -0.27286 -0.27010 -0.26649 -0.25862 -0.24432 -0.21076 -0.06857 0.02538 0.07240 0.08428 0.09145 0.09430 0.10016 0.11242 0.12160 0.12495 0.13149 0.14126 0.14847 0.15469 0.16060 0.16296 0.17306 0.17671 0.18028 0.18391 0.18796 0.18998 0.19823 0.20221 0.20585 0.21580 0.22081 0.22954 0.23700 0.24237 0.24771 0.25728 0.26945 0.27989 0.28143 0.28437 0.30628 0.31335 0.31900 0.32938 0.33977 0.34510 0.34622 0.35719 0.36917 0.38153 0.38535 0.39771 0.41059 0.43075 0.43250 0.45364 0.45594 0.46718 0.48310 0.49859 0.50829 0.52345 0.53322 0.53776 0.54571 0.59024 0.59651 0.62983 0.66488 0.68368 0.72605 0.76061 0.78190 0.80094 0.82062 0.84761 0.87035 0.88928 0.90034 0.91988 0.94408 0.96186 0.98181 0.98657 0.99741 0.99909 1.01883 1.02530 1.04248 1.06530 1.07699 1.08865 1.09263 1.12620 1.14146 1.16099 1.17313 1.18265 1.19070 1.19348 1.22687 1.28174 1.31860 1.35838 1.44236 1.53826 1.54798 1.67008 1.69480 22.37300 22.49330 22.53863 22.58260 22.61587 22.63605 22.65150 22.67464 22.69245 22.69921 41.43383 41.50482 41.52942 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.470038 -0.403733 -0.262190 -0.378353 -0.380357 -0.406173 -0.374545 -0.045392 -0.352754 -0.356784 -0.520613 -0.696797 0.198453 0.180318 0.241774 0.184359 0.195505 0.190932 0.210855 0.188056 0.194452 0.195681 0.188363 0.185600 0.194182 0.196051 0.268510 0.251504 0.208952 0.209861 0.214825 0.368126 0.381372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.101913 -0.022362 -0.262190 0.043739 -0.000493 -0.004385 0.007963 0.150289 0.021209 0.033448 -0.000599 -0.063158 0.198453 0.00000 -5.11840429e-01 -8.25821613e-01 -3.62506000e-01 1.58671231e+02 1.34451333e+00 1.08464868e+02 2.92192943e+00 -1.14006813e+00 9.21289250e+01 -17.3931 -1.8105 0.0001 0.0006 0.0008 11.3170 18.8160 32.2138 40.6128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6997 31.9544 40.5679 53.0786 68.1717 92.1256 102.7537 124.5064 143.3391 148.9164 185.4861 198.9111 230.6465 280.1663 337.2848 351.3351 401.3083 439.7268 477.4147 499.5846 543.4271 567.5297 622.7802 668.3873 720.8991 729.5233 757.7001 810.3890 841.0602 863.9172 887.6922 895.2678 961.6237 993.0342 1005.6197 1011.6692 1036.1780 1055.5781 1063.3187 1073.8821 1081.8786 1083.3545 1113.9911 1127.5313 1185.5979 1197.2230 1218.9414 1229.7575 1238.6928 1260.1045 1268.5427 1280.5155 1285.3813 1293.3438 1296.6647 1309.2411 1329.8774 1341.1061 1349.6018 1353.4223 1360.6452 1386.2326 1398.9028 1414.3284 1446.1324 1460.7325 1460.8808 1467.5626 1475.2662 1476.5369 1483.1070 1487.9202 1640.5992 2931.8196 2946.9501 2949.3854 2955.9773 2961.5511 2966.2063 2967.9147 2970.8301 2984.3769 2994.3805 2994.5634 3013.1757 3021.8582 3033.6041 3055.4424 3065.2115 3067.7797 3069.7288 3472.9448 3502.4134 3.0684 2.8339 4.3581 3.3952 3.7793 2.1375 2.4369 3.2043 1.8399 2.5084 4.7543 4.2702 1.1108 3.7458 6.3843 3.5674 3.2520 2.0828 2.5856 2.4420 2.9762 1.0617 2.3649 1.8070 1.0620 1.0950 1.1949 1.4925 2.2698 4.8538 1.9056 1.3344 1.5246 3.8539 2.2298 1.7896 2.7517 2.5088 2.5423 2.2926 2.3480 2.1319 1.6300 2.5547 1.6159 1.3163 1.3036 1.3453 1.4238 1.2504 1.2864 1.0293 1.1906 1.0797 1.1565 1.3106 1.2882 1.4594 1.7988 1.6936 1.6688 1.2172 1.6865 1.1235 1.0846 1.0652 1.0760 1.0733 1.0757 1.0453 1.0852 1.0904 7.6625 1.0837 1.0589 1.0587 1.0599 1.0636 1.0593 1.0619 1.0363 1.0958 1.0895 1.0710 1.1011 1.0984 1.1045 1.1014 1.0973 1.1007 1.0993 1.0652 1.0638 0.0005 0.0017 0.0042 0.0056 0.0103 0.0107 0.0152 0.0293 0.0223 0.0328 0.0964 0.0995 0.0348 0.1732 0.4279 0.2594 0.3086 0.2373 0.3472 0.3591 0.5178 0.2015 0.5404 0.4756 0.3252 0.3434 0.4042 0.5775 0.9460 2.1344 0.8847 0.6301 0.8307 2.2392 1.3286 1.0791 1.7407 1.6470 1.6936 1.5577 1.6192 1.4742 1.1918 1.9136 1.3382 1.1116 1.1412 1.1987 1.2872 1.1698 1.2197 0.9944 1.1590 1.0641 1.1456 1.3236 1.3423 1.5465 1.9304 1.8278 1.8203 1.3781 1.9445 1.3242 1.3365 1.3391 1.3530 1.3620 1.3793 1.3427 1.4064 1.4223 12.1514 5.4880 5.4184 5.4262 5.4565 5.4964 5.4914 5.5109 5.3888 5.7500 5.7556 5.6586 5.8903 5.9094 5.9885 6.0583 6.0742 6.1033 6.1033 7.5696 7.6886 0.2773 0.3070 0.3349 1.0959 0.5260 0.2210 0.8185 1.0296 0.3399 0.7967 0.6261 1.4558 0.0013 1.7405 4.4127 5.1014 3.9115 8.6354 9.2108 12.0528 58.2769 190.6998 58.9078 102.1536 13.3668 0.2687 1.1695 11.3692 10.6829 0.5171 4.9634 0.4984 10.2373 4.5622 2.1187 8.8551 14.4835 158.0768 12.5747 122.2668 10.9558 40.8201 2.0762 22.8263 0.8708 0.8329 18.5038 9.2911 6.8233 22.4924 1.5176 1.1232 15.9262 1.1063 1.1666 7.2807 8.1297 18.1606 35.3442 4.1558 24.8129 10.4514 52.8379 29.9098 8.2646 0.1872 0.0690 0.9948 2.1469 11.5085 3.4561 26.0198 195.2141 44.4053 3.8184 1.2268 16.2441 7.4169 20.1191 163.7329 37.9273 5.7718 2.4613 11.9013 5.2351 22.2540 59.0351 74.8428 22.0418 104.9524 55.3405 61.8952 17.6996 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 -0.06 0.01 -0.04 0.08 0.05 0.02 0.06 0.12 0.00 -0.09 -0.13 0.00 -0.06 -0.08 -0.01 -0.07 -0.10 -0.01 -0.08 -0.12 0.00 -0.03 -0.03 0.00 0.02 0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.15 0.20 -0.01 0.04 0.05 0.01 -0.14 -0.13 -0.01 -0.07 -0.17 0.01 -0.09 -0.01 -0.01 0.01 -0.07 -0.05 -0.06 -0.12 0.03 -0.09 -0.10 0.04 -0.21 -0.14 -0.07 -0.02 -0.24 -0.03 0.01 -0.03 -0.05 0.17 0.05 0.06 -0.04 0.17 0.06 -0.17 -0.04 -0.10 0.09 -0.19 0.02 -0.05 -0.04 -0.06 0.02 -0.07 0.09 0.08 0.37 -0.07 0.34 0.22 -0.01 0.14 0.16 0.06 -0.03 0.06 -0.03 0.11 0.10 0.01 0.00 -0.09 -0.03 0.00 0.23 0.00 -0.02 -0.05 0.00 0.02 -0.06 0.00 -0.01 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