Gaussian 09 GINC-KIMIK2069 CBGUSER 000142335 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:9,11,10,12,3,5,4,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:9.3,10.3/rA:30CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s1;s2s7;s3;s4;s5s9;s6s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8660.inp" -scrdir="/scratch/" chk=000142335.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 000142335 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 2 3 4 7 5 6 8 9 13 14 10 15 16 11 17 18 12 19 20 8 21 22 11 23 24 12 25 26 27 28 29 30 1.5956 1.5358 1.5508 1.5401 1.5507 1.5357 1.5402 1.5232 1.0982 1.0971 1.5216 1.0986 1.097 1.5216 1.0986 1.097 1.5233 1.0981 1.0972 1.3522 1.0855 1.0855 1.5244 1.0962 1.0966 1.5243 1.0959 1.0963 1.0958 1.0963 1.0961 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 9 9 13 1 1 1 10 10 15 2 2 2 11 11 17 2 2 2 12 12 19 1 1 8 2 2 7 3 3 3 11 11 23 4 4 4 12 12 25 5 5 5 9 9 27 6 6 6 10 10 29 1 1 1 1 1 1 2 2 2 2 2 2 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 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 3 4 7 4 7 7 5 6 8 6 8 8 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 8 21 21 7 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 115.788 117.291 83.7581 110.0664 117.1877 110.6746 117.2982 115.7909 83.755 110.0652 110.6652 117.1906 113.7216 109.1771 110.165 107.7633 109.3363 106.3915 110.9002 111.1011 110.8093 108.3287 109.9198 105.6233 110.8936 111.1097 110.816 108.3254 109.9209 105.6168 113.7185 109.1889 110.1577 107.7656 109.3274 106.3978 92.5194 132.5365 133.2653 92.5145 132.5409 133.2653 111.0509 109.0223 110.3573 109.3912 110.0941 106.8208 110.0323 109.2441 110.5509 109.4697 110.2183 107.2725 110.0315 109.2433 110.5489 109.4676 110.2164 107.2803 111.0383 109.0243 110.3592 109.397 110.0967 106.8217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 3 3 4 4 4 7 7 7 2 2 2 4 4 4 7 7 7 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 21 21 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 8 5 6 8 5 6 8 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 8 21 8 21 8 21 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 7 22 7 22 7 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 2 22 2 22 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 -25.5607 107.1417 -135.6222 -158.2537 -25.5512 91.6848 91.6731 -135.6244 -18.3884 32.3499 -88.0243 155.4879 168.2909 47.9168 -68.5711 -64.1054 175.5204 59.0325 37.9792 -82.5627 160.3421 -97.226 142.2321 25.1369 131.6446 11.1027 -105.9924 20.9486 -172.7826 136.7856 -56.9455 -95.9055 70.3634 38.0044 -82.5346 160.3688 -97.2113 142.2497 25.1531 131.664 11.125 -105.9716 32.3702 -88.0132 155.4886 168.3237 47.9404 -68.5579 -64.0846 175.5321 59.0338 20.9471 -172.7866 -95.9129 70.3535 136.7862 -56.9474 -53.2503 -173.8477 69.1253 67.9171 -52.6804 -169.7074 -176.84 62.5626 -54.4644 -58.1637 -178.366 63.811 64.0087 -56.1936 -174.0166 178.9575 58.7552 -59.0678 -58.1705 -178.3692 63.8001 64.0063 -56.1924 -174.0232 178.946 58.7473 -59.0835 -53.2808 -173.8788 69.0907 67.901 -52.697 -169.7275 -176.8521 62.5499 -54.4806 -21.6258 172.2734 172.2719 6.1711 67.3716 -172.5654 -54.7961 -172.2492 -52.1862 65.5831 -55.1564 64.9066 -177.3241 67.3865 -172.236 -55.1371 -172.5477 -52.1702 64.9286 -54.7854 65.592 -177.3091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5762 LenP2D= 20517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.21D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00482 0.00486 0.00752 0.00773 0.00904 0.01415 0.01501 0.02248 0.02376 0.02612 0.03203 0.03421 0.03584 0.04116 0.04358 0.04360 0.04610 0.04787 0.04866 0.04868 0.05140 0.05336 0.05408 0.05965 0.05976 0.06020 0.06522 0.06578 0.07394 0.07859 0.07905 0.07945 0.07986 0.08318 0.08566 0.08589 0.08652 0.08823 0.09489 0.09594 0.09840 0.11646 0.11956 0.12022 0.12226 0.13264 0.15514 0.15898 0.16950 0.17608 0.17660 0.18566 0.25421 0.26572 0.26623 0.27348 0.27428 0.28037 0.28723 0.28750 0.29204 0.29716 0.31063 0.31669 0.33543 0.33833 0.33838 0.33887 0.33943 0.33987 0.34004 0.34013 0.34039 0.34061 0.34091 0.34096 0.34108 0.34133 0.34148 0.34887 0.35338 0.35621 0.47912 RFO step: Lambda=-1.57389081D-06. 1 2 3 0.00225078 0.00000298 0.00000000 0.00000460 0.00000413 0.00000413 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 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.09314 2.92779 2.96795 2.92328 2.96794 2.92778 2.92328 2.91638 2.09954 2.09689 2.91806 2.09278 2.09529 2.91806 2.09278 2.09529 2.91638 2.09954 2.09689 2.57714 2.06935 2.06935 2.91698 2.09293 2.09580 2.91698 2.09316 2.09825 2.09316 2.09825 2.09293 2.09580 2.05020 1.99885 1.47804 1.89936 2.09743 1.91171 1.99884 2.05019 1.47804 1.89936 1.91172 2.09743 2.01590 1.88244 1.89714 1.87947 1.92850 1.85293 1.99123 1.90826 1.89826 1.87492 1.92743 1.85908 1.99123 1.90826 1.89826 1.87492 1.92744 1.85908 2.01589 1.88245 1.89715 1.87947 1.92850 1.85293 1.65391 2.28868 2.33791 1.65391 2.28868 2.33791 1.92022 1.90745 1.92887 1.93488 1.90428 1.86762 1.91435 1.90818 1.93217 1.93346 1.91122 1.86409 1.91434 1.90819 1.93217 1.93346 1.91122 1.86409 1.92022 1.90745 1.92886 1.93488 1.90428 1.86762 -0.33914 1.92217 -2.24270 -2.60044 -0.33914 1.77918 1.77919 -2.24269 -0.12438 0.49594 -1.60690 2.67444 2.80297 0.70013 -1.30172 -1.25736 2.92299 0.92114 0.59964 -1.49997 2.75971 -1.73429 2.44928 0.42578 2.22430 0.12469 -1.89881 0.14107 -3.07233 2.21452 -0.99887 -1.85147 1.21832 0.59967 -1.49993 2.75975 -1.73425 2.44933 0.42583 2.22434 0.12474 -1.89877 0.49597 -1.60687 2.67447 2.80299 0.70015 -1.30169 -1.25733 2.92302 0.92117 0.14107 -3.07232 -1.85146 1.21833 2.21452 -0.99887 -0.89881 -3.02710 1.20523 1.20564 -0.92265 -2.97350 -3.06098 1.09392 -0.95693 -1.01992 3.14001 1.09107 1.09825 -1.02500 -3.07394 3.11900 0.99574 -1.05320 -1.01996 3.13997 1.09103 1.09821 -1.02505 -3.07399 3.11896 0.99570 -1.05324 -0.89884 -3.02713 1.20520 1.20561 -0.92268 -2.97353 -3.06101 1.09389 -0.95696 -0.14919 3.06752 3.06753 0.00105 1.15881 -3.01634 -0.96478 -3.01247 -0.90443 1.14713 -0.95999 1.14804 -3.08358 1.15881 -3.01246 -0.95999 -3.01635 -0.90443 1.14804 -0.96479 1.14712 -3.08359 0.00030 -0.00002 -0.00016 0.00013 -0.00016 -0.00001 0.00013 0.00022 -0.00004 0.00003 -0.00004 -0.00001 -0.00005 -0.00004 -0.00001 -0.00005 0.00022 -0.00004 0.00003 0.00022 0.00002 0.00002 -0.00011 0.00004 -0.00004 -0.00011 0.00004 -0.00003 0.00004 -0.00003 0.00004 -0.00004 -0.00007 0.00004 -0.00001 0.00006 -0.00005 0.00002 0.00004 -0.00007 -0.00001 0.00006 0.00002 -0.00005 -0.00005 0.00003 -0.00002 -0.00001 0.00006 -0.00001 0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00006 -0.00001 0.00000 -0.00006 0.00005 0.00000 -0.00006 0.00005 0.00006 0.00000 0.00001 -0.00006 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00000 0.00001 -0.00006 -0.00002 0.00000 0.00002 0.00008 0.00001 -0.00004 0.00002 -0.00005 -0.00005 0.00001 -0.00006 -0.00006 -0.00004 -0.00004 -0.00001 0.00002 0.00002 0.00004 0.00006 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00007 0.00003 -0.00003 -0.00007 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00004 0.00000 0.00002 0.00002 0.00003 0.00006 0.00006 0.00007 0.00003 0.00002 -0.00002 -0.00003 -0.00007 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0.00003 -0.00045 -0.00047 -0.00029 -0.00018 -0.00019 -0.00002 0.00012 0.00043 0.00057 0.00075 0.00106 0.00120 0.00043 0.00074 0.00088 -0.00007 -0.00003 -0.00003 0.00000 0.00075 0.00078 0.00075 0.00030 0.00034 0.00031 0.00038 0.00041 0.00038 0.00075 0.00030 0.00038 0.00078 0.00033 0.00041 0.00075 0.00030 0.00038 0.00186 -0.00017 -0.00033 0.00043 -0.00033 -0.00017 0.00043 0.00091 -0.00013 0.00012 -0.00028 -0.00003 -0.00011 -0.00028 -0.00003 -0.00011 0.00091 -0.00013 0.00012 0.00004 0.00007 0.00007 -0.00052 0.00017 -0.00011 -0.00052 0.00014 -0.00005 0.00014 -0.00005 0.00017 -0.00011 -0.00055 0.00073 -0.00031 0.00068 -0.00137 0.00064 0.00073 -0.00055 -0.00031 0.00068 0.00064 -0.00137 -0.00016 0.00002 -0.00068 0.00014 0.00059 0.00013 0.00017 0.00057 0.00035 -0.00025 -0.00067 -0.00019 0.00017 0.00057 0.00035 -0.00024 -0.00067 -0.00019 -0.00016 0.00002 -0.00068 0.00013 0.00059 0.00013 0.00028 -0.00051 0.00019 0.00028 -0.00052 0.00018 0.00026 0.00035 0.00036 -0.00086 0.00001 -0.00014 -0.00016 0.00071 -0.00054 -0.00003 -0.00017 0.00019 -0.00015 0.00071 -0.00054 -0.00004 -0.00017 0.00019 0.00027 0.00035 0.00037 -0.00086 0.00001 -0.00014 0.00232 0.00356 0.00171 0.00108 0.00232 0.00047 0.00047 0.00171 -0.00014 -0.00138 -0.00147 -0.00128 -0.00014 -0.00022 -0.00003 0.00027 0.00019 0.00038 -0.00198 -0.00219 -0.00247 -0.00251 -0.00272 -0.00300 -0.00175 -0.00196 -0.00224 0.00017 -0.00043 -0.00095 -0.00155 -0.00053 -0.00113 -0.00200 -0.00221 -0.00249 -0.00253 -0.00274 -0.00302 -0.00177 -0.00199 -0.00226 -0.00140 -0.00148 -0.00129 -0.00015 -0.00023 -0.00004 0.00025 0.00017 0.00036 0.00018 -0.00043 -0.00053 -0.00114 -0.00095 -0.00155 -0.00056 0.00011 -0.00014 -0.00054 0.00013 -0.00012 0.00000 0.00067 0.00042 0.00067 0.00035 0.00000 0.00133 0.00101 0.00066 0.00061 0.00029 -0.00006 0.00069 0.00038 0.00003 0.00135 0.00104 0.00069 0.00063 0.00032 -0.00003 -0.00054 0.00013 -0.00012 -0.00052 0.00015 -0.00011 0.00001 0.00069 0.00043 -0.00025 0.00043 0.00042 0.00110 0.00087 0.00164 0.00174 0.00092 0.00169 0.00180 0.00025 0.00102 0.00112 0.00087 0.00092 0.00024 0.00164 0.00169 0.00101 0.00175 0.00180 0.00112 0.00287 0.00019 -0.00084 0.00005 -0.00083 0.00019 0.00005 0.00069 -0.00020 0.00010 -0.00038 -0.00001 -0.00023 -0.00038 -0.00001 -0.00023 0.00069 -0.00020 0.00010 0.00022 0.00005 0.00005 -0.00061 0.00005 -0.00016 -0.00061 0.00007 -0.00013 0.00006 -0.00013 0.00005 -0.00016 -0.00062 0.00105 -0.00046 0.00098 -0.00205 0.00084 0.00105 -0.00062 -0.00046 0.00097 0.00083 -0.00204 -0.00038 0.00081 -0.00059 -0.00019 0.00026 0.00016 -0.00020 0.00032 0.00045 0.00008 -0.00044 -0.00021 -0.00020 0.00032 0.00045 0.00008 -0.00045 -0.00021 -0.00037 0.00081 -0.00059 -0.00020 0.00026 0.00016 0.00043 -0.00076 0.00028 0.00044 -0.00077 0.00028 0.00026 0.00004 0.00052 -0.00095 0.00029 -0.00018 0.00010 0.00065 -0.00072 -0.00013 -0.00009 0.00017 0.00011 0.00065 -0.00072 -0.00013 -0.00009 0.00017 0.00027 0.00004 0.00052 -0.00095 0.00029 -0.00018 0.00333 0.00528 0.00256 0.00137 0.00333 0.00060 0.00060 0.00255 -0.00017 -0.00223 -0.00234 -0.00265 -0.00029 -0.00040 -0.00071 0.00010 0.00000 -0.00031 -0.00268 -0.00287 -0.00305 -0.00368 -0.00388 -0.00405 -0.00242 -0.00262 -0.00279 0.00018 -0.00043 -0.00126 -0.00188 -0.00081 -0.00143 -0.00271 -0.00291 -0.00308 -0.00371 -0.00391 -0.00409 -0.00245 -0.00265 -0.00282 -0.00226 -0.00236 -0.00267 -0.00031 -0.00042 -0.00073 0.00007 -0.00003 -0.00034 0.00019 -0.00044 -0.00082 -0.00144 -0.00126 -0.00188 -0.00045 0.00053 0.00042 0.00020 0.00118 0.00106 0.00042 0.00140 0.00129 0.00053 0.00020 0.00002 0.00086 0.00054 0.00036 0.00042 0.00010 -0.00008 0.00056 0.00023 0.00006 0.00089 0.00057 0.00039 0.00045 0.00013 -0.00005 -0.00043 0.00056 0.00044 0.00022 0.00121 0.00109 0.00044 0.00143 0.00131 -0.00033 0.00039 0.00039 0.00111 0.00162 0.00242 0.00250 0.00123 0.00202 0.00210 0.00063 0.00143 0.00151 0.00162 0.00122 0.00062 0.00242 0.00202 0.00142 0.00250 0.00210 0.00150 3.09600 2.92797 2.96711 2.92333 2.96711 2.92797 2.92333 2.91707 2.09934 2.09699 2.91768 2.09278 2.09506 2.91768 2.09278 2.09506 2.91707 2.09934 2.09699 2.57737 2.06940 2.06940 2.91637 2.09298 2.09564 2.91637 2.09322 2.09812 2.09322 2.09812 2.09298 2.09564 2.04957 1.99989 1.47758 1.90033 2.09539 1.91255 1.99989 2.04957 1.47758 1.90033 1.91255 2.09539 2.01552 1.88325 1.89655 1.87927 1.92876 1.85310 1.99103 1.90858 1.89871 1.87499 1.92699 1.85887 1.99103 1.90858 1.89871 1.87499 1.92699 1.85886 2.01552 1.88325 1.89655 1.87927 1.92876 1.85309 1.65434 2.28791 2.33819 1.65434 2.28791 2.33819 1.92048 1.90749 1.92938 1.93393 1.90457 1.86745 1.91445 1.90883 1.93145 1.93333 1.91113 1.86427 1.91445 1.90883 1.93145 1.93333 1.91113 1.86426 1.92048 1.90749 1.92938 1.93393 1.90457 1.86745 -0.33581 1.92745 -2.24014 -2.59907 -0.33581 1.77978 1.77979 -2.24014 -0.12455 0.49371 -1.60923 2.67180 2.80268 0.69974 -1.30242 -1.25726 2.92299 0.92083 0.59696 -1.50285 2.75666 -1.73797 2.44541 0.42173 2.22188 0.12208 -1.90160 0.14125 -3.07276 2.21326 -1.00075 -1.85228 1.21689 0.59696 -1.50284 2.75667 -1.73796 2.44542 0.42174 2.22189 0.12209 -1.90159 0.49371 -1.60923 2.67180 2.80268 0.69974 -1.30242 -1.25725 2.92299 0.92083 0.14125 -3.07276 -1.85228 1.21689 2.21326 -1.00075 -0.89927 -3.02657 1.20565 1.20584 -0.92147 -2.97244 -3.06056 1.09532 -0.95565 -1.01939 3.14021 1.09109 1.09912 -1.02446 -3.07358 3.11942 0.99584 -1.05328 -1.01940 3.14020 1.09108 1.09910 -1.02448 -3.07360 3.11941 0.99582 -1.05329 -0.89927 -3.02657 1.20564 1.20584 -0.92147 -2.97244 -3.06056 1.09532 -0.95565 -0.14953 3.06791 3.06791 0.00216 1.16043 -3.01392 -0.96229 -3.01124 -0.90241 1.14923 -0.95936 1.14947 -3.08208 1.16042 -3.01124 -0.95937 -3.01393 -0.90241 1.14946 -0.96229 1.14922 -3.08209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000052 0.009078 0.002251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.047408e-06 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 2 3 4 7 5 6 8 9 13 14 10 15 16 11 17 18 12 19 20 8 21 22 11 23 24 12 25 26 27 28 29 30 1.6368 1.5493 1.5706 1.5469 1.5706 1.5493 1.5469 1.5433 1.111 1.1096 1.5442 1.1075 1.1088 1.5442 1.1075 1.1088 1.5433 1.111 1.1096 1.3638 1.0951 1.0951 1.5436 1.1075 1.109 1.5436 1.1077 1.1103 1.1077 1.1103 1.1075 1.109 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 9 9 13 1 1 1 10 10 15 2 2 2 11 11 17 2 2 2 12 12 19 1 1 8 2 2 7 3 3 3 11 11 23 4 4 4 12 12 25 5 5 5 9 9 27 6 6 6 10 10 29 1 1 1 1 1 1 2 2 2 2 2 2 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 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 3 4 7 4 7 7 5 6 8 6 8 8 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 8 21 21 7 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 117.4675 114.5255 84.6856 108.825 120.1741 109.5331 114.5251 117.4674 84.6856 108.8254 109.5335 120.1738 115.5023 107.8561 108.6983 107.6855 110.495 106.1653 114.0892 109.3353 108.7621 107.4249 110.4336 106.5172 114.089 109.3353 108.7622 107.4247 110.4339 106.5172 115.5019 107.8562 108.6985 107.6857 110.495 106.1652 94.7621 131.1316 133.9522 94.7619 131.1318 133.9522 110.0204 109.2887 110.5159 110.8607 109.1072 107.0069 109.684 109.3307 110.7051 110.7789 109.5046 106.8048 109.6835 109.331 110.7051 110.7792 109.5047 106.8047 110.0205 109.2889 110.5155 110.8606 109.1074 107.007 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3 3 3 4 4 4 7 7 7 2 2 2 4 4 4 7 7 7 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 21 21 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 8 5 6 8 5 6 8 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 8 21 8 21 8 21 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 7 22 7 22 7 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 2 22 2 22 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 -19.431 110.1321 -128.4972 -148.9943 -19.4311 101.9395 101.94 -128.4969 -7.1262 28.4153 -92.0683 153.2342 160.5982 40.1147 -74.5828 -72.0416 167.4749 52.7774 34.3566 -85.9422 158.1198 -99.3676 140.3336 24.3956 127.4432 7.1444 -108.7936 8.0825 -176.0314 126.8829 -57.231 -106.0814 69.8047 34.3586 -85.9399 158.1221 -99.3654 140.3362 24.3981 127.4452 7.1468 -108.7913 28.417 -92.0667 153.2358 160.5996 40.1159 -74.5816 -72.0395 167.4768 52.7793 8.0825 -176.0311 -106.081 69.8054 126.8827 -57.2309 -51.4982 -173.4402 69.0547 69.0781 -52.8639 -170.369 -175.3811 62.6768 -54.8283 -58.437 179.9093 62.5138 62.9253 -58.7284 -176.1239 178.7054 57.0517 -60.3438 -58.4393 179.9069 62.5113 62.9228 -58.731 -176.1266 178.703 57.0492 -60.3464 -51.4998 -173.4419 69.053 69.0765 -52.8656 -170.3707 -175.3828 62.6751 -54.83 -8.5482 175.7559 175.7563 0.0604 66.3949 -172.8237 -55.2781 -172.6016 -51.8202 65.7254 -55.0034 65.778 -176.6764 66.3947 -172.6015 -55.0032 -172.824 -51.8202 65.7781 -55.2785 65.7253 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 144.1284 AuxInfo=1/0/N:9,11,10,12,3,5,4,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:9.3,10.3/rA:30CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s1;s2s7;s3;s4;s5s9;s6s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.595584 0.000000 1.535839 2.652713 0.000000 1.550761 2.686968 2.529434 0.000000 2.686988 1.550664 3.036957 4.053756 0.000000 2.652642 1.535705 3.680699 3.036797 2.529226 0.000000 1.540103 2.093667 2.625301 2.542288 2.990398 3.417093 0.000000 2.093673 1.540207 3.417194 2.990516 2.542148 2.625317 1.352205 0.000000 2.561471 2.950410 1.523189 3.902618 2.495665 4.122333 3.207544 3.787163 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3.741616 1.543600 4.567495 0.000000 3.050311 2.615523 4.249059 2.524459 3.931623 1.543279 3.807772 3.395241 5.131863 1.543598 4.665786 0.000000 2.165728 3.214684 1.111026 2.582299 3.556503 3.900057 3.575415 4.210525 2.158210 3.143499 2.816382 4.154206 0.000000 2.175759 3.607691 1.109626 2.881111 4.001111 4.755296 2.896353 3.964725 2.193659 4.098046 3.498813 5.020133 1.775418 0.000000 2.201118 3.152196 3.397281 1.107454 4.628675 3.468927 2.493701 3.106495 4.751630 2.152932 5.132092 2.751443 3.624803 3.553888 0.000000 2.194610 3.607750 2.517823 1.108782 4.748005 4.038626 3.192034 4.061463 4.050788 2.193025 4.689101 3.495676 2.361775 2.530023 1.775966 0.000000 3.152166 2.201115 3.468885 4.628659 1.107454 3.397294 3.106478 2.493712 2.751409 5.132091 2.152929 4.751628 4.219373 4.233004 5.077401 5.322521 0.000000 3.607750 2.194608 4.038635 4.748021 1.108782 2.517837 4.061450 3.192021 3.495673 4.689134 2.193029 4.050805 4.386384 5.051917 5.322554 5.550612 1.775967 0.000000 3.214668 2.165728 3.900044 3.556488 2.582312 1.111028 4.210515 3.575418 4.154182 2.816371 3.143466 2.158213 3.764302 4.952782 4.219392 4.386342 3.624828 2.361827 0.000000 3.607694 2.175759 4.755296 4.001131 2.881104 1.109625 3.964731 2.896362 5.020121 3.498811 4.098011 2.193657 4.952794 5.690224 4.233069 5.051923 3.553910 2.530010 1.775418 0.000000 2.412612 3.239512 3.249058 3.134587 4.136410 4.496854 1.095051 2.265391 3.995019 4.512844 4.737846 4.715872 4.189499 3.080177 2.852305 3.534917 3.923774 5.082676 5.292210 4.998644 0.000000 3.239513 2.412615 4.496863 4.136410 3.134601 3.249054 2.265391 1.095051 4.715909 4.737822 4.512869 3.994977 5.292222 4.998636 3.923791 5.082687 2.852341 3.534903 4.189508 3.080189 2.883824 0.000000 3.548151 4.103611 2.176592 4.676528 3.494524 5.182095 4.402170 4.907914 1.107531 5.361048 2.197016 5.995548 2.434054 2.540627 5.566749 4.578395 3.723265 4.353918 4.935902 5.995412 4.889727 5.819039 0.000000 2.958173 3.316181 2.193492 4.425785 2.711737 4.726058 3.207398 3.643014 1.109049 5.354623 2.175648 5.681720 3.085114 2.509992 5.055593 4.603939 2.473420 3.734601 4.813847 5.350436 3.627188 4.411584 1.781893 0.000000 3.557733 4.073081 4.357336 2.178007 5.390976 3.497221 4.561677 4.780526 5.652149 1.107651 5.639831 2.196068 3.926800 4.811212 2.467991 2.504232 6.221575 5.769292 3.773656 4.357655 5.188006 5.589651 6.273902 6.347325 0.000000 2.899115 3.227727 3.316563 2.197665 4.172363 2.726867 4.289731 4.409039 4.344569 1.110347 4.134319 2.181758 2.689832 4.060094 3.087175 2.547672 5.139702 4.520211 2.561452 3.772788 5.123573 5.333706 4.883626 5.206619 1.780703 0.000000 4.073081 3.557729 3.497224 5.390967 2.178010 4.357306 4.780556 4.561707 2.196072 5.639827 1.107651 5.652127 3.773663 4.357660 6.221580 5.769259 2.468009 2.504224 3.926759 4.811170 5.589695 5.188048 2.500374 2.562866 6.710334 5.149364 0.000000 3.227702 2.899089 2.726865 4.172327 2.197664 3.316512 4.409031 4.289722 2.181760 4.134296 1.110346 4.344530 2.561466 3.772794 5.139677 4.520150 3.087174 2.547693 2.689769 4.060033 5.333705 5.123571 2.570226 3.093530 5.149350 3.478998 1.780703 0.000000 4.103609 3.548148 5.182113 3.494528 4.676538 2.176594 4.907884 4.402137 5.995556 2.197014 5.361042 1.107531 4.935939 5.995433 3.723290 4.353917 5.566761 4.578429 2.434072 2.540618 5.819000 4.889681 6.795847 6.621398 2.500367 2.570221 6.273888 4.883601 0.000000 3.316159 2.958144 4.726051 2.711747 4.425759 2.193487 3.642957 3.207334 5.681705 2.175649 5.354591 1.109049 4.813856 5.350429 2.473462 3.734620 5.055564 4.603925 3.085115 2.509995 4.411521 3.627110 6.621378 6.065402 2.562865 3.093531 6.347291 5.206568 1.781894 0.000000 1.3567288 0.8751620 0.8132170 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5754 LenP2D= 20387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -467.037625468020 -467.117872233763 -0.080246765742 -467.335313522844 -0.217441289081 -467.338381430216 -0.003067907372 -467.340781712714 -0.002400282498 -467.340804823197 -0.000023110484 -467.340807518489 -0.000002695292 -467.341047976056 -0.000240457566 -467.341048217682 -0.000000241626 -467.341048104857 0.000000112825 -467.341048354923 -0.000000250066 -467.341048357123 -0.000000002200 -467.341048357260 -0.000000000137 -467.341048357262 -0.000000000002 -467.341048357276 -0.000000000014 -467.341048357 15 4.654483269775e+02 -2.606151270929e+03 9.124253302707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66945820e-05 -5.77416088e-05 -1.02237500e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033101630 0.019354500 0.001614945 0.033081213 -0.019334309 0.001697363 0.001991855 0.000327464 -0.001694306 -0.001631943 -0.003589454 -0.000474442 0.001553162 0.003609171 -0.000477861 -0.001870269 -0.000398161 -0.001612589 0.018602911 0.015642103 0.009291177 -0.018589720 -0.015635703 0.009255083 -0.004087603 0.003065767 -0.005694648 0.007967258 0.002210641 0.001202897 -0.007911367 -0.002122243 0.001263386 0.003978468 -0.003095735 -0.005686220 0.003567847 0.001572359 -0.007597500 0.001615776 0.007361591 0.003413537 0.001370302 -0.002064560 0.005166918 -0.005066598 0.006432795 -0.001914787 -0.001347880 0.002074905 0.005146877 0.005076065 -0.006433418 -0.001921595 -0.003583937 -0.001577056 -0.007641168 -0.001628838 -0.007324926 0.003382039 -0.000705296 0.005892491 0.003913357 0.000704151 -0.005895625 0.003910687 -0.005427345 0.004645084 -0.003740984 -0.003267248 -0.001249607 0.007061914 0.006491201 0.004205279 -0.002950274 -0.003395862 -0.000704362 -0.007618734 -0.006548315 -0.004225605 -0.002966131 0.003402282 0.000702240 -0.007641943 0.005479330 -0.004689086 -0.003799738 0.003282030 0.001243463 0.007112740 0.033101630 0.007973722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.355648757493 -467.355733857101 -0.000085099607 -467.355732714202 0.000001142898 -467.355735051475 -0.000002337273 -467.355735055839 -0.000000004364 -467.355735057337 -0.000000001497 -467.355735057370 -0.000000000033 -467.355735057373 -0.000000000003 -467.355735057374 0.000000000000 -467.355735057 9 4.647474508857e+02 -2.583733001597e+03 9.016459984059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -9.902740 -9.902716 -9.888049 -9.887559 -9.883410 -9.883409 -9.882270 -9.882268 -9.881217 -9.881215 -9.880673 -9.880666 -0.786598 -0.711678 -0.705585 -0.685291 -0.629717 -0.610077 -0.555163 -0.546598 -0.515713 -0.495875 -0.491201 -0.429040 -0.415104 -0.408018 -0.398288 -0.390288 -0.378615 -0.369172 -0.351760 -0.342548 -0.334240 -0.315166 -0.309551 -0.307416 -0.283503 -0.281870 -0.277588 -0.275771 -0.270830 -0.242456 -0.238798 -0.226863 -0.201795 -0.017216 0.084288 0.086542 0.096348 0.101312 0.107015 0.120233 0.126371 0.129795 0.133423 0.140888 0.149774 0.151284 0.153574 0.156756 0.162567 0.175615 0.180148 0.186011 0.186952 0.193122 0.202549 0.205906 0.215692 0.220816 0.225610 0.229038 0.232208 0.247167 0.252328 0.268460 0.274355 0.280296 0.294179 0.304257 0.317103 0.326199 0.326925 0.331927 0.352108 0.357282 0.362238 0.383623 0.398593 0.410226 0.419934 0.433022 0.434569 0.443468 0.452019 0.456132 0.456963 0.460881 0.474535 0.519178 0.519225 0.562085 0.564288 0.567183 0.573263 0.588645 0.607016 0.620866 0.662278 0.674206 0.697995 0.730854 0.775093 0.792443 0.832853 0.864323 0.887462 0.915298 0.932446 0.960388 0.988845 1.002154 1.033451 1.033862 1.047661 1.106398 1.111225 1.133258 1.138940 1.151171 1.155359 1.156908 1.180294 1.180367 1.200844 1.204533 1.250566 1.319430 1.349816 1.362340 1.460003 1.465276 1.473132 1.493854 22.435516 22.494871 22.550882 22.600634 22.639657 22.647616 22.671224 22.692968 22.705632 22.708286 22.732198 22.770105 15.960280 15.958121 15.954285 15.956330 15.958298 15.958433 15.957174 15.957378 15.957898 15.958046 15.956693 15.957465 1.344182 1.330914 1.411300 1.376034 1.432718 1.465825 1.391395 1.435801 1.273476 1.248837 1.314553 1.116815 1.042604 0.953210 1.060048 1.061241 1.025253 1.091061 1.073835 1.110667 1.144634 1.219090 1.271947 1.164667 1.122365 1.242684 1.120062 1.273348 1.321030 1.373444 1.397276 1.400773 1.272233 1.347865 1.095050 1.194513 0.943220 1.086508 1.212909 1.083520 1.100841 1.118862 1.187906 1.272525 1.067915 1.099092 1.190401 1.331522 1.208133 1.128951 1.116778 1.295968 1.287876 1.208767 1.240510 1.229091 1.433056 1.253280 1.410033 1.097628 1.202596 1.114958 1.445010 1.458652 1.257746 1.482591 1.477017 1.204819 1.350560 1.222696 1.404178 1.610250 1.753707 1.403299 2.088259 1.659689 1.476003 2.280454 1.689887 2.037237 2.409056 2.144652 2.603730 2.055664 1.971165 1.942319 2.796686 2.589003 2.014052 2.255081 2.094860 1.787198 1.984404 1.721433 1.875566 2.013304 1.669050 2.469333 2.080461 2.522722 2.004594 2.087477 2.330421 2.830242 2.778881 2.884506 2.958229 2.940826 2.981218 3.092829 3.142070 3.097921 3.067734 2.751372 2.609929 2.679451 2.614457 2.700969 2.748888 2.760439 2.701674 2.690786 2.726843 2.720416 3.167955 2.804586 2.753866 2.702181 2.965330 3.003451 2.836189 3.248909 57.415476 57.401995 57.418426 57.413644 57.408483 57.410189 57.382082 57.393731 57.374094 57.393638 57.388843 57.381212 4.647474508857D+02 PT840.500S 2017-07-17T22:18:30.000+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 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 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0.68599 0.45644 0.60427 -0.31810 0.16526 -0.08353 -0.01391 -0.01482 0.01066 0.02216 -0.07105 0.03670 0.04811 0.02619 -0.05839 -0.06705 -0.10218 -0.01365 -0.03882 0.01867 -0.05111 0.00849 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.17444 0.81388 0.72448 0.57513 0.86224 0.83797 0.84450 -0.00344 -0.07846 -0.02996 1.17444 0.81388 0.72448 0.57513 0.86224 0.83797 0.84450 -0.00344 -0.07846 -0.02995 1.17431 0.81414 0.72351 0.65854 0.86565 0.88977 0.89990 0.10741 0.19304 0.21063 1.17432 0.81412 0.72253 0.67733 0.86710 0.88959 0.89388 0.11923 0.17875 0.17565 1.17432 0.81412 0.72253 0.67733 0.86710 0.88959 0.89388 0.11923 0.17875 0.17564 1.17431 0.81414 0.72351 0.65854 0.86565 0.88977 0.89990 0.10741 0.19304 0.21064 1.17452 0.81400 0.75964 0.51163 0.75331 0.92148 0.88615 0.25208 0.11691 0.13590 1.17452 0.81400 0.75964 0.51163 0.75331 0.92148 0.88615 0.25208 0.11690 0.13591 1.17430 0.81423 0.72294 0.63313 0.87768 0.86680 0.91082 0.13854 0.06997 0.17559 1.17431 0.81425 0.72391 0.62873 0.90032 0.86756 0.88402 0.16071 0.07350 0.15757 1.17431 0.81425 0.72391 0.62873 0.90033 0.86756 0.88402 0.16071 0.07350 0.15756 1.17430 0.81423 0.72294 0.63313 0.87768 0.86681 0.91082 0.13854 0.06997 0.17558 0.51414 0.28564 0.51384 0.27743 0.51461 0.27685 0.51605 0.26818 0.51461 0.27685 0.51605 0.26818 0.51413 0.28564 0.51384 0.27743 0.51441 0.23650 0.51441 0.23650 0.51514 0.28695 0.51352 0.29182 0.51476 0.28519 0.51364 0.29668 0.51476 0.28519 0.51364 0.29668 0.51514 0.28695 0.51352 0.29182 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.279227 0.279225 -0.536900 -0.512507 -0.512501 -0.536896 -0.325620 -0.325620 -0.384001 -0.384871 -0.384872 -0.383998 0.200226 0.208735 0.208544 0.215768 0.208543 0.215766 0.200225 0.208735 0.249088 0.249088 0.197916 0.194655 0.200050 0.189687 0.200050 0.189687 0.197915 0.194654 0.00000 4.40202389e-06 6.96640357e-08 -1.32722481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.3373 0.3373 -74.9274 -72.8984 -73.8372 -0.1329 0.0000 0.0000 -1.0397 0.9893 0.0505 -0.1329 0.0000 0.0000 0.0003 -0.0018 10.2781 0.0001 -0.0007 0.4018 0.0001 -0.0007 6.6696 -0.3819 -1271.0741 -695.7144 -553.9539 14.6500 -0.0047 4.3722 0.0027 -0.0039 0.0012 -330.1426 -312.1101 -200.0216 0.0009 -0.0015 -1.2933 0 -467.3557351 3.662E-9 1.474E-4 -0.7730112,0.7354961,0.0375151,-0.0987957,0.0000247,-0.0000238 C01 [X(C12H18)] 0.0000044 0. -0.1327225 @ 0.000587577 0.000542840 -0.000258557 -0.000587115 -0.000541814 -0.000257596 0.000063622 0.000088926 -0.000005349 -0.000232800 -0.000091234 0.000073493 0.000232331 0.000090240 0.000073442 -0.000063822 -0.000089324 -0.000007099 -0.000246464 0.000037946 0.000126986 0.000245938 -0.000037585 0.000125969 -0.000026866 -0.000237317 0.000093579 0.000063785 -0.000045402 0.000037245 -0.000063552 0.000045960 0.000037494 0.000027002 0.000237124 0.000094274 -0.000036128 -0.000004394 0.000027077 0.000063544 0.000028260 0.000044715 0.000031319 0.000027990 -0.000034156 0.000059749 -0.000049397 -0.000014262 -0.000031337 -0.000028318 -0.000034032 -0.000059698 0.000049496 -0.000014450 0.000036459 0.000004588 0.000027698 -0.000063561 -0.000028567 0.000045251 0.000031538 0.000054929 -0.000014881 -0.000031625 -0.000055164 -0.000014735 -0.000052869 -0.000035517 -0.000050116 -0.000007250 0.000019208 -0.000046568 0.000058509 -0.000044121 -0.000028551 -0.000031349 0.000007367 0.000049307 -0.000058523 0.000044358 -0.000028178 0.000031391 -0.000007439 0.000049041 0.000052765 0.000035386 -0.000050107 0.000007431 -0.000019024 -0.000046936 144.1284 AuxInfo=1/0/N:9,11,10,12,3,5,4,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:9.3,10.3/rA:30CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s1;s2s7;s3;s4;s5s9;s6s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000142335 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:9,11,10,12,3,5,4,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:9.3,10.3/rA:30CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s1;s2s7;s3;s4;s5s9;s6s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9135.inp" -scrdir="/scratch/" chk=000142335-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 000142335 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000583 0.000136 0.046957 0.017558 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.593249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.9838114069 156 360 156 45 45 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 30 30 30 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 0 144.1284 AuxInfo=1/0/N:9,11,10,12,3,5,4,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:9.3,10.3/rA:30CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s1;s2s7;s3;s4;s5s9;s6s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636817 0.000000 1.549317 2.723774 0.000000 1.570572 2.698163 2.537212 0.000000 2.698154 1.570569 3.040869 4.028758 0.000000 2.723770 1.549314 3.805374 3.040876 2.537212 0.000000 1.546933 2.145491 2.683781 2.546440 3.150848 3.431344 0.000000 2.145493 1.546936 3.431352 3.150851 2.546445 2.683777 1.363765 0.000000 2.615531 3.050318 1.543280 3.931625 2.524451 4.249050 3.395274 3.807801 0.000000 2.613602 3.005789 3.479195 1.544171 4.285189 2.528939 3.741599 3.870658 4.665802 0.000000 3.005785 2.613596 2.528940 4.285178 1.544171 3.479170 3.870674 3.741616 1.543599 4.567495 0.000000 3.050312 2.615522 4.249059 2.524459 3.931624 1.543280 3.807772 3.395242 5.131863 1.543599 4.665787 0.000000 2.165728 3.214684 1.111026 2.582299 3.556503 3.900057 3.575415 4.210525 2.158210 3.143499 2.816382 4.154206 0.000000 2.175759 3.607691 1.109627 2.881112 4.001111 4.755296 2.896353 3.964725 2.193659 4.098046 3.498813 5.020133 1.775419 0.000000 2.201119 3.152196 3.397282 1.107454 4.628675 3.468927 2.493701 3.106495 4.751630 2.152932 5.132092 2.751443 3.624804 3.553889 0.000000 2.194611 3.607751 2.517823 1.108782 4.748006 4.038627 3.192034 4.061463 4.050788 2.193025 4.689102 3.495676 2.361775 2.530023 1.775967 0.000000 3.152167 2.201116 3.468885 4.628659 1.107454 3.397294 3.106478 2.493712 2.751409 5.132091 2.152929 4.751628 4.219373 4.233004 5.077402 5.322522 0.000000 3.607750 2.194607 4.038634 4.748021 1.108782 2.517837 4.061450 3.192020 3.495672 4.689133 2.193028 4.050805 4.386383 5.051917 5.322554 5.550611 1.775967 0.000000 3.214668 2.165728 3.900044 3.556488 2.582313 1.111027 4.210515 3.575418 4.154182 2.816371 3.143467 2.158213 3.764302 4.952782 4.219392 4.386342 3.624829 2.361827 0.000000 3.607694 2.175759 4.755296 4.001131 2.881104 1.109626 3.964732 2.896363 5.020121 3.498812 4.098012 2.193657 4.952794 5.690224 4.233069 5.051923 3.553911 2.530010 1.775418 0.000000 2.412613 3.239513 3.249059 3.134587 4.136410 4.496855 1.095052 2.265391 3.995020 4.512844 4.737847 4.715872 4.189499 3.080177 2.852305 3.534917 3.923775 5.082676 5.292210 4.998644 0.000000 3.239513 2.412615 4.496863 4.136410 3.134601 3.249054 2.265391 1.095051 4.715908 4.737821 4.512869 3.994977 5.292222 4.998636 3.923790 5.082688 2.852341 3.534902 4.189508 3.080189 2.883824 0.000000 3.548151 4.103611 2.176592 4.676528 3.494523 5.182095 4.402169 4.907913 1.107531 5.361047 2.197016 5.995548 2.434053 2.540627 5.566750 4.578395 3.723265 4.353918 4.935902 5.995412 4.889728 5.819039 0.000000 2.958172 3.316181 2.193492 4.425785 2.711737 4.726058 3.207397 3.643013 1.109049 5.354622 2.175648 5.681719 3.085114 2.509991 5.055593 4.603938 2.473420 3.734601 4.813847 5.350436 3.627188 4.411584 1.781893 0.000000 3.557733 4.073080 4.357336 2.178007 5.390976 3.497221 4.561677 4.780526 5.652148 1.107651 5.639832 2.196068 3.926799 4.811213 2.467991 2.504232 6.221575 5.769291 3.773656 4.357655 5.188006 5.589651 6.273901 6.347325 0.000000 2.899115 3.227726 3.316563 2.197665 4.172363 2.726866 4.289731 4.409039 4.344569 1.110346 4.134320 2.181759 2.689832 4.060095 3.087175 2.547672 5.139703 4.520211 2.561451 3.772788 5.123573 5.333706 4.883626 5.206618 1.780703 0.000000 4.073081 3.557729 3.497224 5.390967 2.178009 4.357305 4.780555 4.561706 2.196072 5.639826 1.107651 5.652127 3.773663 4.357660 6.221580 5.769259 2.468009 2.504224 3.926759 4.811170 5.589695 5.188048 2.500374 2.562867 6.710333 5.149363 0.000000 3.227702 2.899088 2.726865 4.172327 2.197664 3.316511 4.409030 4.289722 2.181760 4.134295 1.110347 4.344530 2.561465 3.772794 5.139676 4.520150 3.087174 2.547693 2.689769 4.060033 5.333705 5.123570 2.570226 3.093531 5.149349 3.478998 1.780702 0.000000 4.103608 3.548146 5.182113 3.494527 4.676538 2.176594 4.907883 4.402137 5.995555 2.197014 5.361042 1.107530 4.935939 5.995433 3.723290 4.353916 5.566762 4.578428 2.434071 2.540618 5.819000 4.889681 6.795846 6.621397 2.500367 2.570221 6.273887 4.883600 0.000000 3.316160 2.958143 4.726051 2.711747 4.425759 2.193486 3.642957 3.207334 5.681704 2.175649 5.354591 1.109048 4.813856 5.350429 2.473462 3.734620 5.055564 4.603924 3.085115 2.509995 4.411521 3.627110 6.621377 6.065402 2.562865 3.093530 6.347290 5.206567 1.781893 0.000000 C12H18 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 0 144.1284 AuxInfo=1/0/N:9,11,10,12,3,5,4,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:9.3,10.3/rA:30CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s1;s2s7;s3;s4;s5s9;s6s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3567288 0.8751620 0.8132169 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= 5886 NPrTT= 29226 LenC2= 5754 LenP2D= 20387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -467.075227688838 -467.149484977685 -0.074257288847 -467.351105808185 -0.201620830500 -467.353284454178 -0.002178645993 -467.355634253978 -0.002349799800 -467.355658180326 -0.000023926349 -467.355661331657 -0.000003151331 -467.355687636309 -0.000026304652 -467.355687816535 -0.000000180226 -467.355687815105 0.000000001430 -467.355687823422 -0.000000008317 -467.355687823582 -0.000000000160 -467.355687823579 0.000000000003 -467.355687823573 0.000000000006 -467.355687824 14 4.647476756893e+02 -2.583733203852e+03 9.016460289326e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931943. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.37D-15 1.08D-09 XBig12= 1.54D+02 7.41D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.37D-15 1.08D-09 XBig12= 3.48D+01 1.97D+00. 90 vectors produced by pass 2 Test12= 5.37D-15 1.08D-09 XBig12= 6.47D-02 3.07D-02. 90 vectors produced by pass 3 Test12= 5.37D-15 1.08D-09 XBig12= 2.06D-05 4.40D-04. 40 vectors produced by pass 4 Test12= 5.37D-15 1.08D-09 XBig12= 1.69D-09 4.16D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.08D-09 XBig12= 8.02D-14 2.85D-08. 1 vectors produced by pass 6 Test12= 5.37D-15 1.08D-09 XBig12= 1.24D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 404 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.182 -1.277 120.931 0.000 0.000 110.684 174.750 -6.039 222.302 0.000 0.001 191.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.400S 2017-07-17T22:24:33.000+02:00 -9.90273 -9.90271 -9.88804 -9.88755 -9.88341 -9.88341 -9.88227 -9.88227 -9.88121 -9.88121 -9.88067 -9.88067 -0.78659 -0.71168 -0.70558 -0.68529 -0.62972 -0.61008 -0.55516 -0.54660 -0.51571 -0.49588 -0.49120 -0.42904 -0.41510 -0.40802 -0.39829 -0.39029 -0.37862 -0.36917 -0.35176 -0.34255 -0.33424 -0.31517 -0.30955 -0.30742 -0.28351 -0.28187 -0.27759 -0.27577 -0.27083 -0.24246 -0.23880 -0.22686 -0.20179 -0.01721 0.08429 0.08654 0.09635 0.10132 0.10702 0.12023 0.12638 0.12979 0.13343 0.14089 0.14978 0.15128 0.15357 0.15676 0.16257 0.17562 0.18015 0.18601 0.18695 0.19312 0.20255 0.20590 0.21569 0.22082 0.22561 0.22904 0.23221 0.24717 0.25233 0.26846 0.27436 0.28030 0.29418 0.30426 0.31711 0.32620 0.32693 0.33193 0.35211 0.35728 0.36224 0.38363 0.39859 0.41023 0.41994 0.43303 0.43457 0.44348 0.45202 0.45613 0.45697 0.46090 0.47454 0.51918 0.51923 0.56210 0.56431 0.56719 0.57327 0.58865 0.60703 0.62086 0.66228 0.67421 0.69801 0.73086 0.77512 0.79246 0.83286 0.86433 0.88746 0.91529 0.93245 0.96041 0.98884 1.00215 1.03345 1.03387 1.04766 1.10640 1.11122 1.13326 1.13894 1.15117 1.15536 1.15691 1.18029 1.18037 1.20085 1.20454 1.25058 1.31943 1.34981 1.36234 1.46000 1.46528 1.47313 1.49385 22.43552 22.49488 22.55088 22.60064 22.63966 22.64762 22.67123 22.69297 22.70563 22.70829 22.73220 22.77011 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.279302 0.279300 -0.536903 -0.512593 -0.512587 -0.536899 -0.325641 -0.325642 -0.383985 -0.384832 -0.384832 -0.383983 0.200211 0.208741 0.208563 0.215789 0.208562 0.215787 0.200210 0.208741 0.249076 0.249077 0.197908 0.194637 0.200052 0.189671 0.200052 0.189671 0.197908 0.194637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.279302 0.279300 -0.127950 -0.088241 -0.088238 -0.127947 -0.076565 -0.076565 0.008560 0.004891 0.004890 0.008562 0.00000 -5.29441283e-06 1.07678389e-06 -1.32887157e-01 1.18182253e+02 -1.27742003e+00 1.20930707e+02 -2.52994227e-04 2.62602412e-04 1.10683817e+02 -18.6175 -12.1096 -0.0009 -0.0006 0.0006 15.1221 67.7665 127.6594 146.0290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.5446 127.6591 145.9610 235.5028 288.9637 305.3516 334.2794 352.5885 380.8646 401.5213 402.3165 471.3672 489.8204 510.6774 572.2243 610.9691 631.4352 748.2333 768.7691 795.6901 835.8139 862.0927 863.2197 882.8272 900.3863 909.0968 925.9467 952.6094 964.0627 987.0363 999.6975 1015.2462 1016.7688 1054.0285 1087.7963 1092.7575 1106.5450 1118.5995 1140.9758 1152.6573 1160.0781 1171.3675 1199.4193 1240.9438 1245.9853 1265.1188 1271.6588 1297.7458 1302.5628 1333.7350 1334.1832 1334.8079 1338.3985 1339.5245 1343.8500 1346.6277 1351.6827 1453.1119 1455.8422 1463.2510 1463.8800 1465.9184 1472.5877 1479.8900 1480.5618 1569.2101 2947.3951 2947.8385 2959.3501 2960.3245 2968.8948 2969.9570 2970.5207 2970.5830 3003.6950 3004.9219 3019.3053 3019.9266 3027.9492 3027.9683 3035.6839 3038.3106 3121.6022 3163.0305 2.5891 2.4190 2.2780 2.3484 3.0600 2.0405 2.2153 1.9306 2.3999 2.5084 2.4213 2.8726 2.1980 2.0332 2.7991 2.7651 2.8959 1.4371 1.5270 1.6484 2.5503 2.1994 2.5520 1.6015 1.5135 1.6290 2.2084 1.8989 1.9730 2.1270 2.2718 2.2545 1.1830 1.7387 1.3946 2.8838 1.7388 2.1592 2.6061 1.4804 1.2834 2.2432 1.5417 1.4766 1.5663 1.3080 1.2545 2.2152 1.7329 1.3916 1.3484 1.3408 1.4338 1.4683 1.3715 1.4241 1.4302 1.0848 1.0841 1.0888 1.0897 1.0874 1.0875 1.0836 1.0852 5.9424 1.0606 1.0605 1.0620 1.0618 1.0631 1.0631 1.0623 1.0627 1.0975 1.0978 1.0998 1.0984 1.1000 1.0983 1.1035 1.1031 1.0844 1.1180 0.0070 0.0232 0.0286 0.0767 0.1505 0.1121 0.1458 0.1414 0.2051 0.2383 0.2309 0.3760 0.3107 0.3124 0.5400 0.6081 0.6803 0.4740 0.5317 0.6149 1.0497 0.9631 1.1204 0.7354 0.7229 0.7932 1.1156 1.0153 1.0804 1.2209 1.3377 1.3691 0.7206 1.1381 0.9723 2.0289 1.2544 1.5918 1.9989 1.1588 1.0176 1.8134 1.3068 1.3397 1.4327 1.2334 1.1953 2.1981 1.7323 1.4585 1.4141 1.4075 1.5133 1.5522 1.4593 1.5216 1.5396 1.3496 1.3538 1.3736 1.3758 1.3768 1.3894 1.3982 1.4015 8.6214 5.4287 5.4294 5.4798 5.4822 5.5207 5.5248 5.5229 5.5254 5.8342 5.8403 5.9071 5.9023 5.9421 5.9330 5.9916 5.9999 6.2257 6.5902 0.0409 0.0036 0.1225 0.0017 0.0321 0.1987 3.0696 0.2277 0.3188 1.5123 0.0146 2.4461 1.1113 0.8437 0.3227 0.6190 0.6805 60.6687 1.9938 8.4967 9.5065 22.1082 1.2582 0.4293 12.9138 0.4743 0.6019 0.2315 0.1264 2.4237 4.3722 3.7384 2.4797 0.2172 0.4043 1.6333 0.1226 0.2261 2.1532 4.6061 0.9654 0.1424 1.1088 1.9879 2.1598 0.2547 0.8391 0.8739 5.5943 2.7735 0.1110 0.9727 0.3846 0.2112 0.1763 0.3081 0.0001 0.0088 8.3447 12.9467 2.0276 0.6789 22.1433 17.5593 3.7482 2.1691 45.6166 21.5853 0.8614 49.6952 83.5752 0.6425 74.4138 0.3641 92.7440 14.7764 9.6358 56.8470 111.7663 15.1553 35.0553 130.5322 13.5853 33.9421 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.07 -0.01 0.00 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