Gaussian 09 GINC-KIMIK2077 CBGUSER 000103955 EM64L-G09RevD.01 29-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 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,12,11,9,7,5,3,4,6,8,10,13,2,1/CRV:1.3,3.3,4.3,5.3,14.3,15.1/rA:40OO1CCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s11;s1s2;s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2918.inp" -scrdir="/scratch/" chk=000103955.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 000103955 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 10 13 13 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 12 33 14 34 15 16 35 36 37 38 39 40 1.4198 1.3684 1.2236 1.5303 1.5307 1.0965 1.0966 1.5316 1.0971 1.097 1.5337 1.0972 1.0966 1.5338 1.0974 1.0973 1.533 1.0974 1.0978 1.5241 1.0975 1.0975 1.5021 1.097 1.0965 1.0965 1.0964 1.3415 1.0878 1.4438 1.0872 1.4986 1.3376 1.0867 1.0928 1.0939 1.0929 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 9 9 12 11 11 14 1 1 2 12 12 16 13 13 13 36 36 37 14 14 39 1 3 3 3 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 13 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 12 33 33 14 34 34 2 15 15 16 35 35 36 37 38 37 38 38 39 40 40 115.8746 111.0951 109.7109 109.5297 109.6155 109.5888 107.2185 113.4425 109.243 109.4679 108.8558 108.8626 106.7504 113.5162 109.3036 108.6932 108.7653 109.5641 106.781 115.7253 108.8622 108.4747 108.4175 108.6061 106.3609 115.4978 108.6767 108.8411 108.0821 109.0838 106.2686 114.6483 109.355 109.3584 108.6785 109.0645 105.3214 113.1311 109.0758 108.8089 110.8488 108.18 106.563 110.0267 109.3458 109.4305 109.5637 109.6172 108.8365 123.528 116.4925 119.979 123.2179 119.5135 117.2675 125.9858 109.9604 124.0538 123.2875 117.9356 118.7769 109.8139 109.3749 109.8065 108.5916 110.6439 108.5774 120.242 122.0553 117.7027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 9 9 33 33 11 11 34 34 1 1 1 2 2 2 12 12 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 10 10 13 13 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 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 8 31 32 2 15 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 12 33 12 33 12 33 14 34 14 34 16 35 16 35 36 37 38 36 37 38 39 40 39 40 179.9998 -59.622 59.5022 0.0081 179.9765 179.4943 -58.8727 57.6891 -59.145 62.488 179.0498 58.2881 179.9211 -63.5171 -178.612 -57.0013 59.1958 59.9714 -178.4179 -62.2208 -57.4406 64.1701 -179.6328 177.7864 55.4286 -59.9115 55.9373 -66.4205 178.2394 -60.0713 177.5708 62.2307 178.9531 57.3385 -57.9894 57.0423 -64.5722 -179.9001 -59.3391 179.0464 63.7185 176.1529 53.8325 -61.0185 -61.2535 176.426 61.5751 53.9207 -68.3997 176.7493 62.0949 -61.7693 -177.6457 -175.9717 60.1642 -55.7122 -60.8342 175.3017 59.4252 178.9925 58.746 -60.6225 -58.3211 -178.5677 62.0638 56.0057 -64.2409 176.3906 -119.9388 60.3341 2.9477 -176.7794 119.4438 -60.2833 179.684 0.0913 -0.5979 179.8093 -179.9974 0.018 -0.3961 179.6193 -61.01 179.9166 60.865 118.9591 -0.1142 -119.1658 -179.9922 0.0047 -0.0077 179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 240 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= 10440 NPrTT= 51768 LenC2= 8026 LenP2D= 25164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.48D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00299 0.00320 0.00327 0.00337 0.00357 0.00366 0.00427 0.00801 0.01361 0.01510 0.01609 0.02105 0.02201 0.02231 0.02850 0.02914 0.02919 0.03411 0.03461 0.03465 0.03480 0.03496 0.03626 0.04040 0.04276 0.04641 0.04789 0.04799 0.04804 0.04830 0.04848 0.04984 0.05403 0.05450 0.07106 0.07426 0.08271 0.08379 0.08398 0.08424 0.08459 0.08517 0.09442 0.11214 0.12088 0.12210 0.12259 0.12273 0.12285 0.12319 0.12979 0.13586 0.15784 0.15998 0.16000 0.16000 0.16036 0.16099 0.16346 0.16551 0.20304 0.21439 0.21899 0.21913 0.21928 0.21943 0.21985 0.21998 0.22088 0.22391 0.22852 0.23482 0.24655 0.25488 0.28735 0.29173 0.29283 0.29390 0.29505 0.29936 0.30343 0.31714 0.32296 0.33736 0.33936 0.33959 0.33963 0.33980 0.33982 0.34001 0.34002 0.34020 0.34021 0.34049 0.34063 0.34067 0.34080 0.34189 0.34444 0.34488 0.34510 0.34804 0.35099 0.35178 0.35351 0.35387 0.35712 0.37270 0.39842 0.50460 0.57296 0.60000 0.92473 RFO step: Lambda=-6.61433451D-09. 1 2 0.00063072 0.00000022 0.00000013 0.00000000 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 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 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 2.82484 2.64373 2.36637 2.92014 2.92002 2.09817 2.09843 2.92032 2.09716 2.09751 2.91867 2.09845 2.09486 2.92307 2.09741 2.09762 2.93976 2.09601 2.09759 2.88821 2.09219 2.09208 2.85614 2.09380 2.09954 2.09011 2.09010 2.58339 2.08462 2.76712 2.08028 2.86156 2.57969 2.08066 2.08574 2.07743 2.08586 2.06918 2.07354 2.02599 1.97405 1.90828 1.90744 1.90795 1.90811 1.85417 1.97650 1.90775 1.90682 1.90818 1.90617 1.85445 1.97298 1.90694 1.91304 1.90444 1.90949 1.85309 1.96603 1.90676 1.90526 1.91418 1.91257 1.85576 1.98194 1.90834 1.90999 1.89740 1.90540 1.85657 1.95056 1.91678 1.91836 1.90439 1.90654 1.86516 1.97952 1.91147 1.88620 1.91748 1.90260 1.86267 1.86945 1.89341 1.89319 1.96093 1.95946 1.88542 2.19212 2.02280 2.06827 2.16376 2.07988 2.03954 2.14703 1.92715 2.20901 2.17745 2.02887 2.07686 1.92246 1.91433 1.92205 1.91657 1.87203 1.91602 2.12485 2.11974 2.03859 3.13173 -1.03089 1.01305 0.00201 -3.13867 3.12825 -1.02294 0.99952 -1.02452 1.10747 3.12993 0.99825 3.13024 -1.13049 -3.13652 -1.01229 1.01156 1.01607 3.14029 -1.11904 -1.00689 1.11733 3.14119 -3.13345 1.01789 -1.00471 1.01799 -1.11385 -3.13645 -1.00434 -3.13619 1.12440 3.11953 0.99725 -1.02986 0.99390 -1.12838 3.12769 -1.02657 3.13434 1.10723 3.13341 1.01734 -1.02989 -1.02212 -3.13819 1.09776 1.00881 -1.10727 3.12869 1.15594 -0.99291 -3.01575 -2.99887 1.13546 -0.88738 -0.98039 -3.12925 1.13110 -3.12892 1.07679 -1.05256 -1.00568 -3.08316 1.07068 1.02757 -1.04990 3.10393 -2.15739 0.98459 -0.01184 3.13013 2.02357 -1.11764 -3.13379 0.00545 0.00741 -3.13654 3.13831 -0.00230 -0.00098 -3.14159 -1.02741 -3.13884 1.03387 2.11513 0.00370 -2.10678 -3.14150 -0.00077 -0.00091 3.13982 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 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-0.00001 -0.00003 -0.00006 -0.00003 -0.00005 -0.00007 0.00000 -0.00001 -0.00004 0.00010 0.00012 0.00015 0.00011 0.00013 0.00016 0.00014 0.00016 0.00019 -0.00045 -0.00045 -0.00038 -0.00046 -0.00046 -0.00039 -0.00040 -0.00040 -0.00033 -0.00092 -0.00084 -0.00094 -0.00086 -0.00098 -0.00090 0.00008 0.00012 0.00000 0.00004 0.00000 0.00003 -0.00004 0.00000 0.00128 0.00113 0.00118 0.00136 0.00121 0.00126 0.00005 0.00001 0.00001 -0.00003 2.82474 2.64381 2.36638 2.92011 2.91999 2.09817 2.09843 2.92033 2.09715 2.09750 2.91867 2.09844 2.09485 2.92310 2.09739 2.09760 2.93977 2.09598 2.09759 2.88821 2.09217 2.09206 2.85611 2.09380 2.09953 2.09012 2.09009 2.58338 2.08462 2.76711 2.08027 2.86146 2.57967 2.08065 2.08574 2.07740 2.08588 2.06917 2.07353 2.02597 1.97408 1.90828 1.90745 1.90796 1.90809 1.85414 1.97650 1.90777 1.90684 1.90815 1.90615 1.85445 1.97301 1.90693 1.91306 1.90443 1.90945 1.85309 1.96603 1.90675 1.90525 1.91415 1.91258 1.85579 1.98190 1.90835 1.90999 1.89743 1.90539 1.85658 1.95055 1.91676 1.91833 1.90442 1.90653 1.86520 1.97952 1.91146 1.88623 1.91748 1.90262 1.86264 1.86947 1.89342 1.89323 1.96087 1.95948 1.88539 2.19213 2.02281 2.06824 2.16374 2.07988 2.03956 2.14700 1.92715 2.20904 2.17746 2.02885 2.07688 1.92251 1.91439 1.92201 1.91664 1.87195 1.91597 2.12487 2.11973 2.03859 3.13108 -1.03160 1.01234 0.00212 -3.13849 3.12819 -1.02302 0.99947 -1.02455 1.10742 3.12991 0.99819 3.13016 -1.13054 -3.13643 -1.01220 1.01166 1.01614 3.14036 -1.11896 -1.00678 1.11745 3.14131 -3.13350 1.01787 -1.00476 1.01793 -1.11389 -3.13652 -1.00438 -3.13620 1.12435 3.11959 0.99729 -1.02985 0.99395 -1.12835 3.12771 -1.02649 3.13439 1.10726 3.13340 1.01731 -1.02995 -1.02215 -3.13824 1.09769 1.00881 -1.10728 3.12865 1.15605 -0.99279 -3.01560 -2.99876 1.13559 -0.88722 -0.98025 -3.12909 1.13128 -3.12938 1.07634 -1.05295 -1.00615 -3.08362 1.07028 1.02717 -1.05031 3.10360 -2.15830 0.98375 -0.01278 3.12927 2.02260 -1.11854 -3.13371 0.00556 0.00741 -3.13650 3.13831 -0.00227 -0.00102 3.14159 -1.02613 -3.13771 1.03505 2.11649 0.00491 -2.10552 -3.14145 -0.00077 -0.00090 3.13979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.004321 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.119530e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 10 13 13 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 12 33 14 34 15 16 35 36 37 38 39 40 1.4948 1.399 1.2522 1.5453 1.5452 1.1103 1.1104 1.5454 1.1098 1.11 1.5445 1.1105 1.1086 1.5468 1.1099 1.11 1.5557 1.1092 1.11 1.5284 1.1071 1.1071 1.5114 1.108 1.111 1.106 1.106 1.3671 1.1031 1.4643 1.1008 1.5143 1.3651 1.101 1.1037 1.0993 1.1038 1.095 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 9 9 12 11 11 14 1 1 2 12 12 16 13 13 13 36 36 37 14 14 39 1 3 3 3 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 13 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 12 33 33 14 34 34 2 15 15 16 35 35 36 37 38 37 38 38 39 40 40 116.0805 113.1045 109.3365 109.2883 109.3176 109.3264 106.2363 113.2451 109.3058 109.2528 109.3305 109.2154 106.2523 113.0437 109.2594 109.6089 109.1162 109.4055 106.1743 112.6452 109.249 109.1635 109.6742 109.5823 106.327 113.557 109.3396 109.4345 108.7132 109.1712 106.3735 111.7589 109.8237 109.9137 109.1137 109.237 106.8657 113.4179 109.5193 108.071 109.8636 109.0111 106.7234 107.1116 108.4842 108.472 112.3528 112.2688 108.0269 125.5994 115.8977 118.5029 123.9745 119.1682 116.8572 123.0157 110.4175 126.5668 124.7589 116.2458 118.9952 110.1491 109.6833 110.1253 109.8111 107.2596 109.7799 121.745 121.4523 116.8026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 9 9 33 33 11 11 34 34 1 1 1 2 2 2 12 12 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 10 10 10 13 13 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 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 8 31 32 2 15 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 12 33 12 33 12 33 14 34 14 34 16 35 16 35 36 37 38 36 37 38 39 40 39 179.4351 -59.0659 58.0436 0.1153 -179.8327 179.2357 -58.6103 57.2681 -58.7006 63.4533 179.3318 57.1956 179.3495 -64.7721 -179.7092 -58.0002 57.9581 58.2165 179.9255 -64.1162 -57.6904 64.0185 179.9769 -179.5332 58.321 -57.5654 58.3267 -63.8191 -179.7055 -57.5447 -179.6904 64.4232 178.7357 57.1379 -59.0068 56.9462 -64.6516 179.2037 -58.8181 179.5842 63.4394 179.5314 58.2891 -59.0084 -58.563 -179.8053 62.8971 57.8006 -63.4417 179.2607 66.2308 -56.8894 -172.7898 -171.8227 65.0571 -50.8432 -56.1725 -179.2926 64.807 -179.2741 61.6954 -60.3074 -57.6215 -176.6519 61.3453 58.8754 -60.1551 177.8421 -123.6091 56.4129 -0.6785 179.3435 115.9422 -64.0359 -179.5529 0.3122 0.4246 -179.7103 179.812 -0.1319 -0.0559 180.0002 -58.8665 -179.8421 59.2362 121.1878 0.2122 -120.7095 -179.9948 -0.0443 -0.0523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 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10.047440 2.132520 1.100837 12.256319 2.193734 13.085530 2.743451 6.044337 6.140416 5.952867 6.031166 3.817831 3.655131 8.079026 8.132984 4.745333 4.597660 8.457656 8.414862 2.457367 3.511469 10.382979 10.410432 3.103611 0.000000 11.582398 13.385980 6.500444 7.132364 5.252824 8.504366 5.068385 9.353127 4.230162 10.731472 2.719086 2.186869 12.899958 1.101037 13.748978 2.129077 6.451906 7.336633 6.555050 7.411992 5.642529 4.427926 8.476613 9.151752 6.107372 4.989289 9.573054 8.937808 4.707742 4.714449 10.769938 11.298268 2.475535 3.142401 0.000000 2.657863 3.183820 8.837553 7.410088 9.953846 6.369571 11.353469 4.908730 12.529319 4.077092 12.681239 12.885962 2.159319 13.288436 1.103726 13.710335 8.987110 9.130698 7.291609 7.477974 10.000596 9.874346 6.564698 6.781231 11.575297 11.479950 5.015091 4.711042 12.556050 13.469880 4.295267 4.645942 12.800744 12.916194 13.400730 0.000000 3.336750 2.630741 9.674123 8.340853 10.918934 7.109267 12.241425 5.767838 13.511295 4.595578 13.820261 14.133017 2.150101 14.653358 1.099328 15.154430 9.818120 9.783405 8.423016 8.395472 10.954869 10.990642 7.291696 7.269428 12.319725 12.366983 5.848614 5.868242 13.530225 14.388179 4.790204 4.782518 13.948244 14.143802 14.770093 1.802553 0.000000 2.660354 3.181241 8.819940 7.397360 9.931054 6.360664 11.326961 4.905433 12.495070 4.077063 12.821214 13.029220 2.159064 13.588954 1.103787 14.009184 9.144387 8.939197 7.493274 7.251951 9.817941 10.009333 6.792119 6.535097 11.413199 11.591932 4.687449 5.033530 12.395522 13.417107 4.651452 4.290507 13.068782 12.930907 13.819122 1.777495 1.802258 0.000000 12.600484 14.619868 8.214509 8.528684 6.914703 9.959052 7.019322 10.531444 6.041558 11.984163 4.651823 3.501583 13.955944 2.152990 14.590949 1.094963 8.364080 9.081772 7.839131 8.582141 6.996965 6.032348 10.091916 10.677425 8.021763 7.178260 10.580920 9.998547 6.137054 6.611636 12.145718 12.627921 4.793370 3.834228 2.475134 14.144673 15.652901 14.550717 0.000000 12.086869 14.169474 7.582142 7.881437 6.170449 9.393560 6.335395 9.964563 5.244727 11.473826 4.146861 2.785309 13.477062 2.151905 14.108473 1.097268 7.963268 8.327091 7.348485 7.720818 5.980773 5.457889 9.712471 9.995153 7.217247 6.772421 9.844356 9.566623 5.023372 5.887776 11.788670 12.012105 4.709192 2.566151 3.116757 13.763090 15.192861 13.946159 1.867208 0.000000 1.0696940 0.0931986 0.0870340 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= 195 195 195 195 195 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 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= 10440 NPrTT= 51768 LenC2= 7972 LenP2D= 24927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.52D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 194 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -696.922015084624 -696.986331609342 -0.064316524718 -697.222665618717 -0.236334009376 -696.212020033570 1.010645585147 -697.250510171544 -1.038490137974 -697.356669531258 -0.106159359713 -697.359427267017 -0.002757735760 -697.359667806112 -0.000240539095 -697.359694647874 -0.000026841761 -697.359701723786 -0.000007075913 -697.359758801052 -0.000057077266 -697.359758701320 0.000000099732 -697.359758925418 -0.000000224099 -697.359758943996 -0.000000018578 -697.359758957929 -0.000000013933 -697.359758958939 -0.000000001010 -697.359758958961 -0.000000000021 -697.359758958976 -0.000000000015 -697.359758959 18 6.947004539743e+02 -3.582412658216e+03 1.210811552911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.70090917e-01 2.18368709e-01 -1.83759745e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000054752 0.024136253 -0.008115578 -0.006066755 -0.041580266 0.014144841 0.001092723 0.003516683 -0.003413039 -0.007021556 0.002413222 0.001203531 0.004692308 -0.002206488 0.001433905 -0.006943573 -0.005174061 0.002469064 -0.005247772 -0.003845986 0.002386123 0.003642641 0.011312015 -0.005251503 0.000894733 0.002997502 0.002075981 0.030326981 -0.025532412 0.006780331 -0.006271806 -0.019197323 -0.002992224 0.003022103 0.010069720 -0.001309311 -0.014003835 0.033876213 -0.009882032 -0.003139861 -0.010561871 0.004580924 -0.007754897 0.000672053 0.000289046 0.007728345 0.022171867 -0.004294831 -0.000573224 -0.002512771 0.007794408 -0.002108748 -0.007702976 -0.002957024 0.002711975 0.007333084 0.002989532 0.001433151 0.002354790 -0.007687808 -0.000123737 0.002969559 -0.007866570 0.002637502 0.006856694 0.002376863 0.000171231 -0.003455311 0.007958027 -0.001641640 -0.008139791 -0.003338171 -0.002233845 -0.007283764 -0.002889102 -0.000237440 -0.002168750 0.007806069 0.000081110 0.001604337 -0.007515455 0.000744507 0.005722228 0.004787579 0.001451641 0.003149048 -0.006376367 0.004000856 -0.008518661 0.001119537 -0.002298322 -0.005278971 0.006107895 -0.002810923 -0.007627582 -0.001407919 -0.000068902 -0.000169498 0.009161208 -0.000168362 0.000946035 -0.008442190 -0.000308774 -0.002567259 0.008919312 0.002877010 0.007767408 0.000046034 -0.003900181 -0.001506623 0.000825409 0.002466669 0.006108970 -0.004944258 0.002761805 0.007527584 0.001086042 0.000132109 0.001525098 -0.007658283 0.041580266 0.008666088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.372448816317 -697.372454991227 -0.000006174911 -697.372454964607 0.000000026620 -697.372455009528 -0.000000044921 -697.372455018674 -0.000000009146 -697.372455019226 -0.000000000552 -697.372455019250 -0.000000000024 -697.372455019245 0.000000000005 -697.372455019 8 6.936814355041e+02 -3.555361423698e+03 1.198001107727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.799388 -18.756002 -10.025938 -9.949988 -9.906085 -9.905849 -9.903697 -9.901010 -9.898694 -9.897940 -9.896534 -9.893650 -9.891550 -9.890975 -9.888998 -9.886508 -1.001049 -0.923972 -0.741268 -0.733779 -0.715849 -0.697313 -0.679351 -0.655614 -0.626527 -0.587766 -0.548735 -0.524932 -0.518995 -0.503711 -0.499485 -0.493754 -0.442914 -0.433299 -0.427386 -0.417933 -0.406654 -0.402881 -0.396074 -0.385184 -0.379034 -0.371333 -0.360956 -0.358823 -0.350367 -0.339729 -0.330815 -0.327545 -0.320094 -0.314457 -0.304019 -0.297371 -0.293185 -0.291908 -0.282042 -0.281811 -0.280423 -0.274831 -0.266581 -0.251979 -0.222019 -0.193671 -0.055519 -0.041046 0.030971 0.051945 0.081407 0.084211 0.089429 0.100024 0.106109 0.108340 0.111040 0.118737 0.129593 0.133083 0.135248 0.136565 0.145379 0.147609 0.155033 0.158621 0.161920 0.163155 0.171554 0.175038 0.176471 0.180917 0.185907 0.190463 0.193269 0.199534 0.204880 0.208199 0.220115 0.222675 0.232010 0.236519 0.241752 0.245408 0.246341 0.250889 0.264265 0.269574 0.271371 0.280442 0.287779 0.293866 0.298307 0.301424 0.308809 0.314299 0.316876 0.326051 0.329540 0.336802 0.346138 0.352056 0.361069 0.366017 0.375335 0.381648 0.383543 0.388592 0.402213 0.418299 0.430281 0.437582 0.443286 0.465504 0.479515 0.483329 0.492196 0.496354 0.502676 0.506917 0.507115 0.510804 0.537265 0.548591 0.561895 0.566544 0.588348 0.628243 0.640583 0.668226 0.679687 0.695009 0.733952 0.783204 0.819402 0.835830 0.840500 0.854860 0.859047 0.866624 0.881901 0.892891 0.927631 0.937610 0.951255 0.973326 0.979228 0.989608 1.001993 1.014722 1.026283 1.046395 1.066109 1.071698 1.086194 1.099865 1.103005 1.118729 1.127607 1.151923 1.162532 1.172380 1.174093 1.184959 1.209284 1.246890 1.262303 1.275568 1.298379 1.321097 1.362500 1.374579 1.412362 1.527370 1.630639 1.707315 22.358744 22.371074 22.474863 22.497674 22.540783 22.580542 22.607767 22.617212 22.647294 22.666378 22.679723 22.685688 22.691559 22.741286 41.504497 41.523079 29.115974 29.117354 15.958343 15.958965 15.956852 15.954933 15.956331 15.955822 15.957573 15.957172 15.958264 15.958427 15.956959 15.958125 15.958098 15.957978 2.487652 2.817216 1.386853 1.425116 1.451629 1.474052 1.472860 1.516393 1.528172 1.552035 1.531188 1.328305 1.273577 1.402531 1.649818 1.121969 0.974830 1.571504 0.966688 1.023114 1.071045 1.832816 1.105261 1.044543 1.134631 1.344893 1.221137 1.241148 1.247132 1.224948 1.373680 1.376608 1.390325 1.289611 1.201848 1.808274 1.245874 1.327460 1.102300 1.140711 1.185521 1.066252 1.406618 2.253078 2.433540 1.178794 1.348785 2.263702 1.278767 2.038974 0.935233 1.148213 0.981537 1.187454 1.055101 1.189762 1.071344 1.077565 1.114921 1.123384 1.228992 1.205839 1.069059 1.087747 1.297054 1.162948 1.204339 1.380084 1.297036 1.252038 1.068835 1.301209 1.260205 1.206626 1.209370 1.362599 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57.378613 57.380289 57.382326 57.392372 105.849697 105.845227 6.936814355041D+02 PT2558S 2017-07-29T04:50:09.000+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 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.214642 -0.227930 -0.384159 -0.385632 -0.370866 -0.381581 -0.397856 -0.408639 -0.498178 -0.285440 -0.174699 -0.228072 0.265166 -0.091869 -0.763532 -0.607493 0.199862 0.195920 0.199705 0.199654 0.191747 0.216747 0.196909 0.193367 0.207055 0.199368 0.210717 0.213225 0.207944 0.213394 0.222118 0.222383 0.231962 0.236792 0.225841 0.245424 0.243282 0.245282 0.215109 0.221617 0.00000 -9.90585 -9.90370 -9.90101 -9.89869 -9.89794 -9.89653 -9.89365 -9.89155 -9.89098 -9.88900 -9.88651 -1.00105 -0.92397 -0.74127 -0.73378 -0.71585 -0.69731 -0.67935 -0.65561 -0.62653 -0.58777 -0.54873 -0.52493 -0.51899 -0.50371 -0.49949 -0.49375 -0.44291 -0.43330 -0.42739 -0.41793 -0.40665 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-0.18157 -0.23741 0.69753 1.32522 0.45996 0.80439 0.24018 0.77709 0.07812 -0.39536 0.25941 -0.32971 0.02422 0.09010 -0.41170 -0.23943 0.24373 0.21193 0.77139 -0.08552 0.40842 -0.05826 0.19679 -0.02698 0.03623 -0.10598 0.03569 -0.02830 -0.00691 -0.11085 0.01056 0.68670 0.05824 -0.15884 -0.08074 -0.01225 -0.10540 -0.26914 1.14874 -1.48311 2.15330 -0.02225 -0.22963 -0.08491 -0.04135 -0.52741 -1.28441 -1.91869 0.81211 -0.44311 0.16469 -0.00080 0.00192 -0.06886 0.00545 -0.01112 -0.02413 -0.01079 0.01209 0.00535 -0.00971 -0.00178 -0.00643 -0.00697 -0.02763 0.02321 -0.09446 -0.00042 0.00017 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85927 0.95349 0.89198 1.00042 1.16953 1.24116 0.16867 0.38750 0.45211 1.13254 0.85917 0.97684 0.85788 1.27991 1.07746 1.01712 0.42921 0.26713 0.35378 1.17431 0.81421 0.72326 0.62107 0.86197 0.88251 0.90757 0.05051 0.14572 0.18886 1.17431 0.81422 0.72368 0.62019 0.85677 0.88569 0.90959 0.05091 0.14875 0.19587 1.17430 0.81422 0.72384 0.61808 0.85815 0.88941 0.90732 0.04514 0.14457 0.19224 1.17430 0.81424 0.72272 0.62174 0.85948 0.88261 0.91132 0.06670 0.14138 0.18559 1.17433 0.81423 0.72439 0.62679 0.84887 0.88751 0.90868 0.05312 0.16218 0.19068 1.17427 0.81421 0.72440 0.61735 0.85134 0.89489 0.92296 0.04869 0.14909 0.19571 1.17428 0.81420 0.72335 0.66584 0.87308 0.89216 0.90264 0.12012 0.14654 0.17219 1.17444 0.81414 0.74778 0.62065 0.80995 0.81387 0.95090 0.04372 0.10219 0.20458 1.17448 0.81409 0.75863 0.48707 0.76243 0.89112 0.91273 0.21562 0.03221 0.10700 1.17445 0.81409 0.76163 0.48874 0.78584 0.89604 0.91728 0.21851 0.06405 0.11241 1.17469 0.81406 0.81367 0.21959 0.80657 0.87134 0.74450 0.06411 0.06321 0.14236 1.17449 0.81416 0.76762 0.43939 0.76634 0.89674 0.92196 0.20516 0.02955 0.06403 1.17417 0.81432 0.72692 0.71392 0.92041 0.89261 0.93142 0.19535 0.17421 0.20821 1.17444 0.81430 0.75394 0.59461 0.77338 0.90479 0.92767 0.27458 0.16387 0.21180 0.51358 0.29460 0.51357 0.29765 0.51352 0.28880 0.51362 0.29228 0.51337 0.29955 0.51299 0.27237 0.51337 0.29091 0.51333 0.29253 0.51425 0.28322 0.51382 0.29023 0.51212 0.27579 0.51222 0.27445 0.51291 0.28255 0.50987 0.28006 0.51299 0.25911 0.51292 0.25950 0.51493 0.26805 0.51457 0.25776 0.51520 0.27130 0.50335 0.24971 0.50562 0.24997 0.50334 0.24988 0.51301 0.27347 0.51279 0.27288 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.256552 -0.251038 -0.369991 -0.379976 -0.367272 -0.380086 -0.390764 -0.392905 -0.484403 -0.282232 -0.155387 -0.233030 0.285908 -0.079432 -0.751544 -0.593385 0.191813 0.188779 0.197679 0.194100 0.187076 0.214641 0.195714 0.194145 0.202534 0.195945 0.212088 0.213328 0.204540 0.210070 0.227901 0.227577 0.217022 0.227671 0.213501 0.246931 0.244405 0.246779 0.213516 0.214336 0.00000 5.43574648e-01 2.03047009e-01 -2.89792362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3816 0.5161 -0.7366 1.6486 -121.0861 -97.7761 -95.5203 -14.3798 7.7337 1.4562 -16.2919 7.0180 9.2739 -14.3798 7.7337 1.4562 -3.9226 6.0295 0.1835 -1.9990 104.7648 -51.3669 10.3793 4.9667 -1.0676 -7.8387 -15677.1814 -1302.8040 -230.9924 -853.2671 497.7413 -1.4119 12.5818 20.5904 -7.4463 -2431.7255 -2304.4055 -252.8307 49.3761 9.6145 12.3099 0 -697.372455 6.471E-9 8.56E-6 -12.1126299,5.2177442,6.8948858,-10.6910065,5.7498022,1.0826675 C01 [X(C14H24O2)] 0.5435746 0.203047 -0.2897924 @ 0.000037080 0.000003725 0.000012604 0.000006989 0.000004212 -0.000010891 -0.000003563 0.000008322 -0.000007294 0.000013232 -0.000004516 -0.000001328 -0.000004602 0.000004103 -0.000005066 0.000005851 -0.000011322 0.000002079 -0.000009153 -0.000009260 -0.000004771 -0.000011213 0.000006934 -0.000000478 0.000021069 0.000009173 -0.000003367 -0.000011545 0.000001118 -0.000006941 -0.000004245 -0.000006864 -0.000002498 0.000000110 0.000002852 -0.000003272 -0.000046573 -0.000007400 0.000008459 0.000000611 0.000008282 0.000004402 0.000006175 -0.000023942 0.000026466 -0.000004119 -0.000003093 0.000010561 0.000000812 -0.000003636 -0.000008018 0.000001895 0.000001988 -0.000005517 -0.000003795 -0.000004050 0.000000814 -0.000002785 0.000003799 0.000003395 -0.000000760 0.000002810 0.000000325 0.000001313 -0.000004374 -0.000001253 0.000000104 -0.000000727 -0.000007064 0.000002891 0.000006231 -0.000004115 0.000003454 0.000008329 -0.000006905 0.000001095 -0.000000026 -0.000011038 0.000002594 -0.000001775 0.000006882 -0.000001775 -0.000006701 0.000002844 -0.000002844 0.000004175 -0.000004009 -0.000004252 0.000007350 -0.000012296 0.000005873 -0.000004625 -0.000001179 -0.000000194 0.000003749 -0.000000442 0.000002211 -0.000000994 -0.000007263 -0.000000476 0.000004510 0.000006036 -0.000000528 -0.000004154 -0.000001033 0.000002046 -0.000000984 0.000002485 0.000004564 0.000002380 0.000005291 -0.000005116 0.000001561 0.000005100 -0.000001378 -0.000001795 0.000007342 -0.000001054 0.000004637 0.000010953 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,9,7,5,3,4,6,8,10,13,2,1/CRV:1.3,3.3,4.3,5.3,14.3,15.1/rA:40OO1CCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s11;s1s2;s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000103955 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,12,11,9,7,5,3,4,6,8,10,13,2,1/CRV:1.3,3.3,4.3,5.3,14.3,15.1/rA:40OO1CCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s11;s1s2;s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27392.inp" -scrdir="/scratch/" chk=000103955-Freq.chk nprocshared=4 mem=3GB #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 000103955 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000046 0.000008 0.048158 0.010660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.3064495982 208 480 208 62 62 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,9,7,5,3,4,6,8,10,13,2,1/CRV:1.3,3.3,4.3,5.3,14.3,15.1/rA:40OO1CCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s11;s1s2;s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331175 0.000000 6.363775 7.779777 0.000000 5.004845 6.671180 1.545272 0.000000 7.582950 9.184564 1.545207 2.578662 0.000000 3.830059 5.225049 2.580884 1.545368 3.962076 0.000000 8.920355 10.343609 2.577106 3.959365 1.544491 5.157923 0.000000 2.432064 4.248492 3.959101 2.573238 5.151781 1.546823 6.498039 0.000000 10.175645 11.739224 3.973476 5.171975 2.593462 6.517853 1.555656 7.744868 0.000000 1.494843 2.754080 5.126681 3.928530 6.470796 2.545851 7.703601 1.528373 9.047332 0.000000 10.499774 12.176538 4.588179 5.584911 3.168287 6.994175 2.563850 8.099373 1.511405 9.460354 0.000000 10.852380 12.699484 5.381015 6.101893 3.897090 7.596645 3.686247 8.513971 2.561006 9.957618 1.367070 0.000000 1.399004 1.252230 7.566755 6.289651 8.862074 4.990014 10.141459 3.732947 11.451115 2.455722 11.809334 12.208467 0.000000 11.446123 13.343417 6.374915 6.942750 5.002459 8.400456 4.915401 9.199670 3.919777 10.640569 2.500071 1.464299 12.800119 0.000000 2.393390 2.473958 8.755148 7.373077 9.945853 6.221220 11.305983 4.809337 12.535421 3.782427 12.817534 13.091331 1.514270 13.606219 0.000000 12.029051 14.043333 7.390834 7.768123 6.020579 9.244806 6.101714 9.881780 5.068256 11.358415 3.758352 2.507385 13.401315 1.365112 14.085748 0.000000 6.568778 7.799160 1.110306 2.181020 2.180718 2.816510 2.807973 4.256986 4.267874 5.257333 4.725927 5.653063 7.693398 6.515180 8.946862 7.623285 0.000000 6.544417 7.765928 1.110442 2.180497 2.180935 2.804017 2.804036 4.243651 4.252209 5.236225 5.163125 6.037838 7.662699 7.165201 8.914861 8.200387 1.776319 0.000000 5.124336 6.943616 2.180222 1.109767 2.812343 2.180628 4.252571 2.802884 5.302445 4.223430 5.408031 5.781010 6.451036 6.417957 7.420480 7.171866 2.532055 3.095899 0.000000 5.105795 6.922741 2.179676 1.109956 2.801053 2.179275 4.241773 2.794967 5.277407 4.212620 5.779652 6.140295 6.428596 7.059395 7.393749 7.763409 3.095901 2.539676 1.775687 0.000000 7.644962 9.361830 2.180073 2.807067 1.110454 4.245258 2.177589 5.262188 2.811147 6.641424 3.516101 3.974566 8.955263 5.180079 9.955959 6.031398 3.096203 2.535409 3.139143 2.571208 0.000000 7.670497 9.394466 2.183179 2.811475 1.108552 4.258165 2.179925 5.277494 2.829612 6.662939 2.830063 3.355637 8.986390 4.231014 9.989254 5.215213 2.540100 3.097905 2.589205 3.124269 1.774206 0.000000 4.148596 5.239133 2.812016 2.179671 4.255956 1.109901 5.283411 2.186446 6.708896 2.783017 7.093814 7.800409 5.166413 8.516497 6.476278 9.440686 2.591270 3.128368 2.533473 3.094493 4.785619 4.458349 0.000000 4.135615 5.219356 2.804789 2.178643 4.242708 1.110011 5.266896 2.185342 6.682099 2.775588 7.375312 8.065967 5.147696 9.006356 6.455584 9.895202 3.137321 2.569701 3.094694 2.534739 4.429085 4.784888 1.776706 0.000000 9.042242 10.323906 2.799235 4.241634 2.179525 5.264907 1.109161 6.667807 2.181163 7.768370 3.496082 4.599063 10.204773 5.909495 11.422273 7.066333 3.122217 2.567823 4.781261 4.433972 2.536473 3.094513 5.448565 5.137470 0.000000 9.078583 10.371174 2.815733 4.256293 2.181377 5.291094 1.109999 6.693860 2.187757 7.803003 2.785406 4.057261 10.248052 5.079758 11.465919 6.365877 2.589790 3.140624 4.448420 4.784907 3.095125 2.533441 5.181002 5.464440 1.776643 0.000000 2.639521 4.633860 4.250765 2.809632 5.270946 2.186312 6.676608 1.107139 7.818905 2.160980 8.238892 8.546532 3.965181 9.293410 4.844362 9.884114 4.793217 4.441090 3.135296 2.574220 5.145276 5.455853 3.102491 2.543298 6.793574 7.043976 0.000000 2.651901 4.646926 4.260880 2.816669 5.288764 2.187425 6.696065 1.107081 7.849229 2.162526 7.995727 8.305017 3.980838 8.828117 4.864376 9.438080 4.458919 4.790314 2.590629 3.134211 5.463071 5.179647 2.542302 3.102484 7.037514 6.831994 1.778371 0.000000 10.212417 11.869136 4.256087 5.282544 2.819088 6.686188 2.190786 7.810034 1.107992 9.161275 2.156386 2.684601 11.513743 4.147503 12.533365 5.083681 4.795912 4.441320 5.474945 5.152452 2.581313 3.146801 7.049183 6.795366 2.544625 3.102464 7.726310 7.958412 0.000000 11.060936 12.510187 4.745051 6.071932 3.524951 7.323399 2.174103 8.632977 1.111028 9.867413 2.147728 3.238017 12.298703 4.504895 13.438146 5.674996 4.925128 4.862462 6.276878 6.217336 3.779571 3.855324 7.448851 7.390767 2.430662 2.530104 8.738281 8.794409 1.780583 0.000000 2.122792 2.705410 5.320494 4.281230 6.725416 2.842402 7.864229 2.201142 9.259664 1.106038 9.604158 10.178085 2.716334 10.792005 4.108535 11.572427 5.216971 5.492301 4.470801 4.805134 7.065156 6.858609 2.625806 3.168728 7.971767 7.806585 3.101684 2.535402 9.500320 10.037461 0.000000 2.122628 2.692865 5.299460 4.267552 6.700207 2.830153 7.834253 2.200093 9.221796 1.106031 9.798339 10.369031 2.708741 11.171177 4.102211 11.936045 5.493106 5.173567 4.802913 4.451262 6.811245 7.061594 3.161366 2.603935 7.741220 7.979701 2.539945 3.102417 9.294601 9.974736 1.789907 0.000000 10.653882 12.231132 4.778795 5.830309 3.569726 7.130207 2.876647 8.280982 2.226583 9.570892 1.103133 2.127224 11.923545 2.722821 12.972859 4.085281 4.656564 5.419096 5.577142 6.215985 4.183884 3.130224 7.057614 7.566599 3.850754 2.649872 8.560514 8.121274 3.123167 2.592698 9.587716 9.953730 0.000000 10.880700 12.800402 5.576579 6.191576 4.049770 7.726699 3.978648 8.567522 2.796250 10.047440 2.132521 1.100838 12.256320 2.193735 13.085530 2.743450 6.044338 6.140416 5.952867 6.031167 3.817831 3.655132 8.079027 8.132984 4.745333 4.597661 8.457656 8.414862 2.457367 3.511470 10.382979 10.410432 3.103611 0.000000 11.582397 13.385979 6.500444 7.132364 5.252823 8.504365 5.068384 9.353127 4.230162 10.731471 2.719085 2.186868 12.899957 1.101037 13.748977 2.129077 6.451906 7.336632 6.555049 7.411992 5.642528 4.427925 8.476612 9.151751 6.107371 4.989288 9.573054 8.937807 4.707741 4.714449 10.769937 11.298267 2.475534 3.142401 0.000000 2.657863 3.183819 8.837553 7.410087 9.953846 6.369571 11.353468 4.908730 12.529319 4.077092 12.681238 12.885962 2.159318 13.288436 1.103725 13.710335 8.987110 9.130698 7.291609 7.477974 10.000596 9.874346 6.564697 6.781230 11.575297 11.479950 5.015091 4.711043 12.556050 13.469879 4.295266 4.645941 12.800744 12.916194 13.400730 0.000000 3.336751 2.630741 9.674123 8.340853 10.918935 7.109268 12.241424 5.767839 13.511295 4.595579 13.820261 14.133017 2.150101 14.653358 1.099329 15.154430 9.818120 9.783405 8.423016 8.395473 10.954869 10.990643 7.291696 7.269428 12.319725 12.366983 5.848615 5.868243 13.530226 14.388179 4.790204 4.782518 13.948244 14.143803 14.770093 1.802553 0.000000 2.660355 3.181241 8.819940 7.397360 9.931055 6.360665 11.326961 4.905433 12.495070 4.077063 12.821214 13.029220 2.159064 13.588955 1.103787 14.009185 9.144387 8.939197 7.493274 7.251951 9.817942 10.009333 6.792119 6.535097 11.413199 11.591932 4.687449 5.033531 12.395522 13.417107 4.651452 4.290507 13.068782 12.930907 13.819122 1.777494 1.802258 0.000000 12.600483 14.619868 8.214509 8.528683 6.914703 9.959051 7.019322 10.531444 6.041558 11.984163 4.651823 3.501583 13.955944 2.152990 14.590948 1.094963 8.364080 9.081772 7.839131 8.582141 6.996965 6.032347 10.091916 10.677425 8.021763 7.178260 10.580920 9.998546 6.137054 6.611636 12.145718 12.627920 4.793369 3.834227 2.475135 14.144672 15.652901 14.550717 0.000000 12.086869 14.169474 7.582142 7.881436 6.170449 9.393559 6.335394 9.964563 5.244727 11.473825 4.146861 2.785309 13.477062 2.151905 14.108473 1.097268 7.963268 8.327090 7.348485 7.720817 5.980773 5.457889 9.712471 9.995153 7.217246 6.772421 9.844356 9.566622 5.023372 5.887776 11.788670 12.012105 4.709192 2.566150 3.116757 13.763090 15.192862 13.946159 1.867209 0.000000 C14H24O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,9,7,5,3,4,6,8,10,13,2,1/CRV:1.3,3.3,4.3,5.3,14.3,15.1/rA:40OO1CCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s11;s1s2;s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0696940 0.0931986 0.0870340 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= 10440 NPrTT= 51768 LenC2= 7972 LenP2D= 24927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.52D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 194 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -696.958324512240 -696.985848335447 -0.027523823208 -697.211028858210 -0.225180522763 -696.388135758142 0.822893100069 -697.298907110847 -0.910771352705 -697.369025984197 -0.070118873350 -697.371924040078 -0.002898055881 -697.372375871694 -0.000451831617 -697.372394468116 -0.000018596422 -697.372397818292 -0.000003350176 -697.372455368582 -0.000057550290 -697.372455383385 -0.000000014803 -697.372455427463 -0.000000044078 -697.372455469969 -0.000000042506 -697.372455476644 -0.000000006675 -697.372455477255 -0.000000000611 -697.372455477277 -0.000000000022 -697.372455477298 -0.000000000021 -697.372455477 18 6.936814333279e+02 -3.555361467170e+03 1.198001128766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 402653184 MDV= 166264199 LenX= 166264199 LenY= 166220494 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= 21736 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240814012. 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= 21736 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= 9.05D-15 1.00D-09 XBig12= 3.03D+02 1.17D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 3.55D+01 2.18D+00. 120 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 8.57D-02 2.84D-02. 119 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.83D-05 4.04D-04. 49 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 9.23D-10 2.61D-06. 4 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 6.96D-14 4.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 532 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.758 -24.270 186.356 -2.895 10.100 123.770 239.487 -69.426 360.668 -15.870 41.681 219.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1787.600S 2017-07-29T04:58:20.000+02:00 -18.79939 -18.75600 -10.02594 -9.94999 -9.90609 -9.90585 -9.90370 -9.90101 -9.89869 -9.89794 -9.89653 -9.89365 -9.89155 -9.89098 -9.88900 -9.88651 -1.00105 -0.92397 -0.74127 -0.73378 -0.71585 -0.69731 -0.67935 -0.65561 -0.62653 -0.58777 -0.54873 -0.52493 -0.51899 -0.50371 -0.49949 -0.49375 -0.44291 -0.43330 -0.42739 -0.41793 -0.40665 -0.40288 -0.39607 -0.38518 -0.37903 -0.37133 -0.36096 -0.35882 -0.35037 -0.33973 -0.33081 -0.32755 -0.32009 -0.31446 -0.30402 -0.29737 -0.29319 -0.29191 -0.28204 -0.28181 -0.28042 -0.27483 -0.26658 -0.25198 -0.22202 -0.19367 -0.05552 -0.04105 0.03097 0.05195 0.08141 0.08421 0.08943 0.10002 0.10611 0.10834 0.11104 0.11874 0.12959 0.13308 0.13525 0.13657 0.14538 0.14761 0.15503 0.15862 0.16192 0.16316 0.17155 0.17504 0.17647 0.18092 0.18591 0.19046 0.19327 0.19953 0.20488 0.20820 0.22012 0.22268 0.23201 0.23652 0.24175 0.24541 0.24634 0.25089 0.26426 0.26957 0.27137 0.28044 0.28778 0.29387 0.29831 0.30142 0.30881 0.31430 0.31688 0.32605 0.32954 0.33680 0.34614 0.35206 0.36107 0.36602 0.37534 0.38165 0.38354 0.38859 0.40221 0.41830 0.43028 0.43758 0.44329 0.46550 0.47952 0.48333 0.49220 0.49635 0.50268 0.50692 0.50712 0.51080 0.53726 0.54859 0.56190 0.56654 0.58835 0.62824 0.64058 0.66823 0.67969 0.69501 0.73395 0.78320 0.81940 0.83583 0.84050 0.85486 0.85905 0.86662 0.88190 0.89289 0.92763 0.93761 0.95125 0.97333 0.97923 0.98961 1.00199 1.01472 1.02628 1.04640 1.06611 1.07170 1.08619 1.09987 1.10300 1.11873 1.12761 1.15192 1.16253 1.17238 1.17409 1.18496 1.20928 1.24689 1.26230 1.27557 1.29838 1.32110 1.36250 1.37458 1.41236 1.52737 1.63064 1.70732 22.35874 22.37107 22.47486 22.49767 22.54078 22.58054 22.60777 22.61721 22.64729 22.66638 22.67972 22.68569 22.69156 22.74129 41.50450 41.52308 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.256553 -0.251037 -0.369991 -0.379977 -0.367281 -0.380085 -0.390747 -0.392908 -0.484410 -0.282231 -0.155384 -0.233030 0.285908 -0.079433 -0.751544 -0.593384 0.191813 0.188780 0.197680 0.194100 0.187076 0.214643 0.195713 0.194145 0.202532 0.195940 0.212088 0.213328 0.204540 0.210071 0.227901 0.227577 0.217020 0.227671 0.213501 0.246931 0.244405 0.246779 0.213516 0.214336 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 O O C C C C C C C C C C C C C C -0.256553 -0.251037 0.010601 0.011803 0.034438 0.009773 0.007726 0.032509 -0.069799 0.173246 0.061637 -0.005359 0.285908 0.134068 -0.013428 -0.165532 0.00000 -5.43737389e-01 2.04516450e-01 2.88435409e-01 1.92758355e+02 -2.42702388e+01 1.86355796e+02 -2.89527179e+00 1.00996428e+01 1.23770246e+02 -38.7741 -3.9057 -0.0010 -0.0005 0.0009 3.9976 8.1008 16.8805 19.4388 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 -38.7417 16.7141 19.3079 26.0119 40.9725 50.2237 68.1090 85.6165 99.6441 108.7784 129.4600 144.7119 151.6901 161.2392 183.5991 189.6756 201.8634 239.9102 291.0878 315.4372 381.4911 420.3365 430.5198 468.4247 482.1265 517.2553 567.1704 613.9737 645.8892 722.0492 733.7003 759.9585 805.5875 820.1976 832.3708 880.3730 887.5542 927.7043 932.9414 937.8066 955.3127 959.1105 992.3318 1001.5488 1011.3898 1018.5051 1020.8729 1038.6901 1041.6783 1070.4804 1079.4231 1085.8951 1104.6149 1125.3780 1150.4414 1176.3752 1200.8933 1207.4322 1210.1045 1227.9461 1246.2725 1260.5615 1269.6635 1274.5740 1280.4844 1282.7075 1290.3035 1293.5904 1299.8796 1306.0769 1325.1886 1338.2277 1356.7134 1357.0836 1370.9963 1382.6725 1430.5189 1453.1799 1454.8195 1455.8524 1460.5188 1462.2997 1465.7127 1468.8626 1475.7196 1483.6970 1489.6320 1614.9118 1648.8973 1666.3089 2949.6473 2950.1764 2953.8570 2958.0258 2962.5158 2967.6655 2987.0516 2988.7277 2996.9943 2999.6467 3005.9984 3007.7242 3018.6803 3026.6943 3040.0144 3046.0213 3065.0570 3073.7605 3079.1113 3090.6437 3095.8741 3097.6523 3143.0054 3203.0131 1.0353 5.3073 5.7788 3.2794 4.4199 2.8981 1.8145 2.3105 3.0273 2.2322 2.1801 1.9550 3.1411 2.7950 5.0143 2.7598 3.2458 2.0549 2.8299 3.8319 3.0049 2.6554 2.8052 3.4150 3.1480 2.3695 2.9923 4.8736 1.3687 1.0670 1.1017 1.1537 1.3407 1.5662 5.5741 1.6792 1.5594 1.2783 3.0732 2.1189 1.5992 1.2513 1.9200 2.1155 2.3655 1.1241 2.1967 2.4088 1.6678 2.8619 2.3372 2.1496 3.0519 1.9980 1.4135 1.5004 1.5955 3.5726 1.5057 1.2945 1.3183 1.2790 1.2855 1.1532 1.2571 1.1611 1.1163 1.1329 1.2085 1.3088 1.3662 1.3904 1.5892 1.5882 1.4797 1.3114 1.2501 1.0635 1.0471 1.0983 1.0802 1.0693 1.0756 1.0855 1.0935 1.0963 1.0979 4.2484 9.1904 5.7850 1.0608 1.0593 1.0593 1.0614 1.0603 1.0600 1.0964 1.0599 1.0985 1.0566 1.1009 1.0367 1.0992 1.1025 1.1037 1.1045 1.0917 1.1078 1.0837 1.0779 1.0974 1.0797 1.1010 1.1143 0.0009 0.0009 0.0013 0.0013 0.0044 0.0043 0.0050 0.0100 0.0177 0.0156 0.0215 0.0241 0.0426 0.0428 0.0996 0.0585 0.0779 0.0697 0.1413 0.2246 0.2577 0.2764 0.3063 0.4415 0.4311 0.3735 0.5671 1.0824 0.3364 0.3278 0.3494 0.3926 0.5127 0.6208 2.2754 0.7668 0.7237 0.6482 1.5760 1.0980 0.8599 0.6782 1.1139 1.2503 1.4256 0.6870 1.3488 1.5312 1.0662 1.9323 1.6045 1.4934 2.1940 1.4909 1.1023 1.2234 1.3556 3.0687 1.2991 1.1500 1.2064 1.1974 1.2210 1.1038 1.2145 1.1256 1.0950 1.1170 1.2031 1.3154 1.4135 1.4671 1.7234 1.7234 1.6387 1.4771 1.5072 1.3232 1.3058 1.3716 1.3576 1.3472 1.3615 1.3799 1.4031 1.4219 1.4354 6.5279 14.7222 9.4638 5.4378 5.4319 5.4454 5.4720 5.4826 5.5005 5.7637 5.5780 5.8133 5.6016 5.8611 5.5256 5.9015 5.9509 6.0098 6.0379 6.0426 6.1669 6.0535 6.0662 6.1969 6.1042 6.4079 6.7356 1.1232 0.3399 1.4452 0.2772 0.4036 0.0324 0.2439 0.1594 0.4204 0.2729 0.7425 0.0143 1.4302 0.2753 4.7452 7.2722 1.7160 1.1816 0.2256 8.2486 1.1220 0.9516 2.1536 2.4804 0.2238 1.2482 2.6678 4.6636 3.2351 12.6262 0.6435 3.7952 4.0719 5.2661 16.9516 7.1322 1.9449 41.1611 38.1317 5.2224 1.6719 45.5893 8.0688 100.9339 10.5720 76.8921 5.0150 9.7252 9.3279 3.8699 4.9964 5.3358 10.3778 0.7558 1.7119 8.8013 4.8480 381.1597 2.7340 11.6229 1.2471 0.7931 1.0447 0.4524 0.6886 0.6782 0.3901 0.2069 2.8502 1.8511 1.2932 0.4816 0.5207 4.3305 11.9501 42.6992 4.8205 28.5676 17.8776 14.6556 0.7151 0.1129 0.2441 0.6231 1.8859 1.7305 25.8176 8.8576 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