Gaussian 09 GINC-KIMIK2030 CBGUSER 000053533 EM64L-G09RevD.01 22-May-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 326.19569999999976 0 1 AuxInfo=1/0/N:25,20,21,16,22,23,11,15,9,13,18,12,24,8,10,19,17,14,7,4,5,3,2,6,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1OO1ONC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;;s10s12;s1s2s7;s9;s11s12;s3s12;s17;s4s5s15;s18;s18;s20;s21;s6s22s23;s6;s9;s9;s11;s13;s15;s15;s16;s20;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3301.inp" -scrdir="/scratch/" chk=000053533.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 12 13 15 15 15 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 10 14 14 17 19 37 19 24 25 8 9 14 10 11 15 26 27 13 16 28 13 16 17 29 19 30 31 32 18 20 21 22 33 23 34 24 35 24 36 38 39 40 1.3868 1.4073 1.2251 1.2398 1.3588 0.9811 1.2229 1.361 1.4268 1.3779 1.4411 1.3854 1.3799 1.3793 1.5231 1.0959 1.0972 1.3789 1.3973 1.0834 1.3978 1.409 1.4548 1.0834 1.5135 1.0959 1.0963 1.0876 1.4938 1.3755 1.3756 1.3949 1.0858 1.395 1.0857 1.395 1.0846 1.3947 1.0865 1.0952 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 19 24 8 8 9 7 7 10 7 7 7 15 15 26 1 1 8 8 8 16 13 13 16 10 10 12 1 1 2 9 9 9 19 19 30 11 11 12 3 3 12 17 17 20 4 4 5 18 18 22 18 18 23 20 20 24 21 21 24 6 6 22 6 6 6 38 38 39 1 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 14 37 25 9 14 14 10 11 11 15 26 27 26 27 27 8 13 13 16 28 28 16 17 17 12 29 29 2 7 7 19 30 31 30 31 31 12 32 32 12 18 18 20 21 21 5 15 15 22 33 33 23 34 34 24 35 35 24 36 36 22 23 23 38 39 40 39 40 40 102.8513 111.8626 117.0749 124.528 107.8957 127.5763 106.0222 131.6713 122.3065 112.0706 109.9506 107.6418 111.4578 108.8586 106.6325 112.6772 125.6301 121.6927 117.0164 122.429 120.5542 120.8209 119.6383 119.5407 117.3224 119.2755 123.4021 122.2803 110.5536 127.1659 112.9677 109.9125 109.6468 107.8771 108.0462 108.26 120.841 118.2031 120.9559 120.2502 117.3534 122.3964 118.5439 118.6102 122.8459 123.052 111.3581 125.589 118.5779 121.5852 119.8369 118.5798 121.6488 119.7714 119.9979 116.1625 123.8396 119.9956 119.6628 120.3415 120.0055 119.9915 120.0029 111.5574 111.5467 107.1656 112.2756 106.9758 106.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 37 37 25 25 24 24 24 9 9 14 14 8 8 8 14 14 14 8 8 9 9 7 7 11 11 7 7 10 10 7 7 7 26 26 26 27 27 27 1 1 8 8 8 8 28 28 16 16 17 17 13 13 17 17 13 13 16 16 9 9 30 30 31 31 3 3 12 12 17 17 21 21 17 17 20 20 18 18 33 33 18 18 34 34 20 20 35 35 21 21 36 36 1 1 1 1 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 14 14 19 19 24 24 25 25 25 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 13 2 7 5 15 22 23 38 39 40 10 11 10 11 15 26 27 15 26 27 1 2 1 2 1 13 1 13 16 28 16 28 19 30 31 19 30 31 19 30 31 12 29 12 29 12 32 12 32 10 29 10 29 11 32 11 32 3 18 3 18 4 5 4 5 4 5 20 21 20 21 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 6 23 6 23 6 22 6 22 -0.0283 179.95 -179.8946 0.0098 -0.1248 -179.7918 0.0031 -179.9093 63.208 -63.2467 179.99 179.9631 0.0008 -0.0278 -179.9902 -90.002 34.5478 150.3314 89.9871 -145.463 -29.6794 0.0114 179.9099 -179.9792 -0.0807 0.036 -179.9432 -179.9973 0.0235 179.9132 0.1364 -0.044 -179.8208 -179.1767 60.284 -58.609 57.1139 -63.4254 177.6816 -60.2249 179.2358 60.3428 -179.9532 0.0079 0.0232 179.9843 0.0189 -179.9235 179.8 -0.1424 -0.0474 179.9932 179.9519 -0.0075 0.0269 179.9677 -179.9724 -0.0316 -179.9739 0.002 0.0254 -179.9987 177.4599 -2.197 -60.8466 119.4965 55.9837 -123.6732 -90.021 89.9481 90.0025 -90.0284 179.9666 -0.004 -0.0011 -179.9717 -179.9642 0.0078 0.0035 179.9755 -0.0012 -179.9919 179.9699 -0.0208 -0.0036 179.9737 -179.9761 0.0012 -179.9115 0.001 0.0785 179.991 179.9139 0.0014 -0.0633 -179.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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= 16290 NPrTT= 84825 LenC2= 12538 LenP2D= 39420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.94D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00224 0.00495 0.01012 0.01307 0.01502 0.01734 0.01812 0.01905 0.02021 0.02061 0.02122 0.02143 0.02150 0.02156 0.02160 0.02165 0.02191 0.02199 0.02230 0.02241 0.02253 0.02269 0.02276 0.02290 0.02335 0.02434 0.03060 0.03695 0.04210 0.04419 0.04722 0.04937 0.05329 0.05375 0.09075 0.09826 0.09990 0.10728 0.12593 0.13123 0.13819 0.15078 0.15573 0.15971 0.15994 0.16009 0.16013 0.16043 0.16062 0.16140 0.16331 0.20512 0.21504 0.21789 0.22131 0.22534 0.22834 0.23289 0.23822 0.24085 0.24632 0.24761 0.24970 0.24975 0.25034 0.25528 0.26184 0.26473 0.28996 0.30452 0.31295 0.32206 0.33528 0.33959 0.34037 0.34050 0.34132 0.34208 0.34303 0.34434 0.34886 0.35127 0.35244 0.35289 0.35385 0.35600 0.35725 0.36108 0.37908 0.39840 0.40526 0.41981 0.42500 0.42940 0.43127 0.44091 0.44468 0.45282 0.45612 0.46555 0.47451 0.48100 0.48351 0.48802 0.48870 0.49683 0.50799 0.51295 0.53485 0.57534 0.84019 0.92758 0.92994 RFO step: Lambda=-2.13866992D-07. 1 2 3 0.00237735 0.00000390 0.00000000 0.00000273 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.67920 2.73944 2.34165 2.40900 2.64097 1.88229 2.36411 2.63771 2.77422 2.65962 2.77427 2.66176 2.68018 2.66009 2.91963 2.08420 2.08397 2.63151 2.66695 2.06752 2.69697 2.69249 2.84552 2.06427 2.86504 2.09253 2.08672 2.06800 2.82650 2.68365 2.69442 2.65757 2.06939 2.65196 2.06854 2.68532 2.06716 2.68266 2.06719 2.09130 2.09134 2.07746 1.86736 1.91313 2.05948 2.21920 1.92953 2.13382 1.85863 2.31858 2.10575 1.94751 1.90744 1.88050 1.93029 1.91935 1.87672 1.91046 2.22529 2.14742 2.04276 2.12854 2.11184 2.09781 2.13313 2.05016 2.03925 2.11588 2.12735 2.16945 1.85870 2.25504 1.94110 1.93529 1.93846 1.88423 1.90419 1.85782 2.13316 2.10072 2.04924 2.07955 2.09735 2.10628 2.06051 2.15488 2.06584 2.13905 1.93799 2.20608 2.12021 2.06037 2.10260 2.10937 2.09562 2.07746 2.08128 2.08792 2.11398 2.09270 2.12083 2.06963 2.17488 2.01166 2.09662 1.94053 1.94061 1.83224 1.91650 1.91627 1.91609 -0.00753 3.14027 -3.12774 0.01306 -0.00304 3.12692 0.00510 -3.12952 1.07279 -1.06845 -3.13934 3.11344 -0.05162 0.00958 3.12771 -1.49603 0.64434 2.67856 1.60377 -2.53903 -0.50482 -0.01415 3.12660 -3.12017 0.02057 -0.00100 3.13472 -3.12260 0.01312 -3.11785 0.01461 -0.00241 3.13005 3.01647 0.91962 -1.14237 0.88923 -1.20762 3.01358 -1.18097 3.00537 0.94339 3.12914 0.02725 -0.00547 -3.10736 -0.01540 3.11271 3.13522 -0.01985 -0.01219 3.08942 -3.08251 0.01910 0.02326 -3.10523 3.09690 -0.03158 2.61627 -0.52300 -0.45590 2.68801 2.95970 -0.19408 -1.19667 1.93274 0.81551 -2.33827 -0.42010 2.65320 2.71914 -0.49074 3.10303 -0.03421 0.02618 -3.11107 -3.08434 0.01573 -0.01123 3.08884 -0.01886 3.12589 3.11828 -0.02016 -0.01058 3.12365 -3.11107 0.02316 -3.13793 -0.00363 0.00046 3.13477 -3.13005 0.01818 0.01869 -3.11627 0.00000 0.00000 0.00005 0.00010 0.00010 0.00000 -0.00010 -0.00002 0.00005 0.00007 -0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00008 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00012 -0.00008 0.00002 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00007 0.00011 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00008 -0.00008 -0.00001 -0.00009 0.00005 0.00004 -0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00001 -0.00005 0.00004 0.00003 0.00001 0.00019 0.00001 0.00009 -0.00012 0.00017 0.00006 0.00012 0.00010 -0.00032 -0.00034 -0.00033 0.00009 0.00016 0.00010 0.00016 -0.00193 -0.00188 -0.00190 -0.00194 -0.00189 -0.00192 0.00002 -0.00021 0.00003 -0.00020 -0.00018 0.00000 -0.00023 -0.00006 0.00004 -0.00008 0.00011 0.00000 -0.00015 -0.00013 -0.00013 -0.00024 -0.00021 -0.00022 -0.00019 -0.00016 -0.00017 0.00002 0.00025 -0.00019 0.00005 0.00009 -0.00028 0.00020 -0.00016 0.00038 0.00014 0.00019 -0.00006 -0.00035 0.00001 -0.00015 0.00020 -0.00032 -0.00005 -0.00051 -0.00024 0.00095 0.00084 0.00090 0.00079 0.00094 0.00083 0.00050 0.00034 0.00022 0.00007 -0.00019 0.00002 -0.00004 0.00017 0.00015 0.00010 0.00000 -0.00005 0.00004 0.00004 -0.00018 -0.00018 0.00004 -0.00015 0.00010 -0.00010 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00016 0.00014 0.00001 -0.00001 0.00009 0.00013 0.00019 -0.00002 -0.00012 -0.00002 0.00010 0.00017 -0.00010 -0.00006 -0.00005 0.00004 -0.00016 0.00008 0.00001 0.00010 0.00003 0.00000 -0.00016 0.00005 0.00015 -0.00001 0.00008 -0.00009 0.00013 -0.00003 -0.00013 0.00004 -0.00002 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00016 -0.00004 0.00021 -0.00002 -0.00019 -0.00005 0.00012 -0.00006 0.00011 -0.00013 0.00016 0.00013 0.00007 -0.00036 0.00006 -0.00008 0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00033 -0.00023 0.00008 -0.00031 0.00023 -0.00002 0.00005 -0.00003 0.00012 0.00030 -0.00014 0.00037 -0.00048 -0.00017 0.00006 -0.00031 0.00025 -0.00007 -0.00005 0.00012 0.00011 -0.00020 0.00007 0.00004 -0.00018 0.00015 -0.00005 0.00007 -0.00003 -0.00004 0.00002 0.00002 -0.00003 -0.00007 0.00009 0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00005 -0.00004 -0.00006 0.00013 0.00001 -0.00001 0.00005 -0.00009 0.00002 0.00004 0.00045 0.00091 0.00069 0.00064 -0.00076 -0.00087 -0.00081 0.00029 0.00045 0.00014 0.00030 -0.00398 -0.00384 -0.00424 -0.00382 -0.00367 -0.00408 -0.00011 -0.00009 -0.00026 -0.00024 -0.00012 0.00001 -0.00025 -0.00013 -0.00004 0.00006 0.00014 0.00024 -0.00025 -0.00100 -0.00088 -0.00025 -0.00099 -0.00088 0.00007 -0.00068 -0.00056 0.00008 0.00003 -0.00007 -0.00012 0.00004 -0.00006 -0.00005 -0.00015 0.00025 0.00029 0.00005 0.00008 -0.00025 -0.00015 -0.00002 0.00007 -0.00015 0.00047 -0.00036 0.00026 0.00590 0.00637 0.00659 0.00706 0.00633 0.00680 -0.00071 -0.00109 -0.00134 -0.00172 -0.00035 -0.00034 0.00002 0.00003 0.00034 0.00028 -0.00004 -0.00009 -0.00002 -0.00009 -0.00003 -0.00010 0.00007 0.00005 0.00012 0.00010 0.00000 0.00005 0.00006 0.00011 -0.00002 -0.00007 -0.00001 -0.00006 2.67921 2.73944 2.34174 2.40913 2.64117 1.88227 2.36400 2.63769 2.77431 2.65979 2.77417 2.66170 2.68013 2.66013 2.91947 2.08428 2.08398 2.63161 2.66698 2.06752 2.69681 2.69255 2.84566 2.06427 2.86513 2.09244 2.08685 2.06797 2.82637 2.68369 2.69440 2.65763 2.06937 2.65198 2.06854 2.68533 2.06716 2.68265 2.06720 2.09128 2.09132 2.07748 1.86732 1.91329 2.05945 2.21941 1.92951 2.13364 1.85857 2.31870 2.10569 1.94763 1.90730 1.88066 1.93042 1.91942 1.87636 1.91052 2.22522 2.14743 2.04276 2.12857 2.11182 2.09771 2.13346 2.04993 2.03933 2.11556 2.12759 2.16944 1.85875 2.25500 1.94122 1.93559 1.93832 1.88460 1.90371 1.85765 2.13322 2.10041 2.04948 2.07947 2.09730 2.10641 2.06062 2.15468 2.06591 2.13909 1.93781 2.20623 2.12016 2.06044 2.10258 2.10933 2.09564 2.07748 2.08125 2.08785 2.11408 2.09271 2.12083 2.06962 2.17490 2.01160 2.09666 1.94048 1.94058 1.83218 1.91663 1.91629 1.91608 -0.00748 3.14018 -3.12772 0.01310 -0.00258 3.12782 0.00579 -3.12888 1.07202 -1.06932 -3.14014 3.11372 -0.05117 0.00972 3.12801 -1.50002 0.64051 2.67432 1.59996 -2.54270 -0.50889 -0.01426 3.12651 -3.12044 0.02034 -0.00111 3.13473 -3.12285 0.01299 -3.11789 0.01467 -0.00227 3.13029 3.01622 0.91862 -1.14325 0.88899 -1.20861 3.01271 -1.18090 3.00469 0.94282 3.12922 0.02728 -0.00554 -3.10748 -0.01536 3.11265 3.13517 -0.02000 -0.01193 3.08971 -3.08247 0.01918 0.02301 -3.10538 3.09688 -0.03151 2.61612 -0.52253 -0.45626 2.68828 2.96560 -0.18771 -1.19008 1.93980 0.82184 -2.33146 -0.42081 2.65211 2.71780 -0.49246 3.10268 -0.03456 0.02620 -3.11104 -3.08400 0.01602 -0.01128 3.08874 -0.01888 3.12580 3.11825 -0.02025 -0.01051 3.12371 -3.11095 0.02326 -3.13793 -0.00358 0.00053 3.13488 -3.13008 0.01811 0.01868 -3.11632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000024 0.009949 0.002378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.530962e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 12 13 15 15 15 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 10 14 14 17 19 37 19 24 25 8 9 14 10 11 15 26 27 13 16 28 13 16 17 29 19 30 31 32 18 20 21 22 33 23 34 24 35 24 36 38 39 40 1.4178 1.4497 1.2391 1.2748 1.3975 0.9961 1.251 1.3958 1.4681 1.4074 1.4681 1.4085 1.4183 1.4077 1.545 1.1029 1.1028 1.3925 1.4113 1.0941 1.4272 1.4248 1.5058 1.0924 1.5161 1.1073 1.1042 1.0943 1.4957 1.4201 1.4258 1.4063 1.0951 1.4034 1.0946 1.421 1.0939 1.4196 1.0939 1.1067 1.1067 1.0993 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 19 24 8 8 9 7 7 10 7 7 7 15 15 26 1 1 8 8 8 16 13 13 16 10 10 12 1 1 2 9 9 9 19 19 30 11 11 12 3 3 12 17 17 20 4 4 5 18 18 22 18 18 23 20 20 24 21 21 24 6 6 22 6 6 6 38 38 39 1 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 14 37 25 9 14 14 10 11 11 15 26 27 26 27 27 8 13 13 16 28 28 16 17 17 12 29 29 2 7 7 19 30 31 30 31 31 12 32 32 12 18 18 20 21 21 5 15 15 22 33 33 23 34 34 24 35 35 24 36 36 22 23 23 38 39 40 39 40 40 106.9916 109.6141 117.9997 127.1508 110.5541 122.2591 106.4915 132.845 120.6507 111.5842 109.288 107.7448 110.5977 109.9709 107.528 109.4611 127.4999 123.038 117.0417 121.9565 120.9997 120.1955 122.2193 117.4653 116.8402 121.2308 121.8884 124.3005 106.4954 129.2041 111.2167 110.8842 111.0657 107.9585 109.1019 106.4455 122.2209 120.3623 117.4126 119.1493 120.1694 120.6812 118.0586 123.4657 118.3639 122.5585 111.0388 126.3989 121.4791 118.0502 120.4702 120.8582 120.0701 119.0297 119.2485 119.6289 121.1224 119.9031 121.5144 118.5812 124.6113 115.2599 120.1276 111.1839 111.1889 104.9795 109.8074 109.7943 109.7838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 14 14 10 10 37 37 25 25 24 24 24 9 9 14 14 8 8 8 14 14 14 8 8 9 9 7 7 11 11 7 7 10 10 7 7 7 26 26 26 27 27 27 1 1 8 8 8 8 28 28 16 16 17 17 13 13 17 17 13 13 16 16 9 9 30 30 31 31 3 3 12 12 17 17 21 21 17 17 20 20 18 18 33 33 18 18 34 34 20 20 35 35 21 21 36 1 1 1 1 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 14 14 19 19 24 24 25 25 25 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 13 2 7 5 15 22 23 38 39 40 10 11 10 11 15 26 27 15 26 27 1 2 1 2 1 13 1 13 16 28 16 28 19 30 31 19 30 31 19 30 31 12 29 12 29 12 32 12 32 10 29 10 29 11 32 11 32 3 18 3 18 4 5 4 5 4 5 20 21 20 21 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 6 23 6 23 6 22 6 -0.4315 179.9243 -179.2062 0.7483 -0.1741 179.1592 0.2923 -179.3082 61.4662 -61.2176 -179.8708 178.3867 -2.9575 0.5488 179.2046 -85.7164 36.9182 153.4703 91.8895 -145.4759 -28.9239 -0.8106 179.1409 -178.7728 1.1787 -0.0572 179.6062 -178.9116 0.7517 -178.6399 0.8371 -0.1382 179.3389 172.8309 52.6903 -65.4527 50.9492 -69.1914 172.6656 -67.6644 172.195 54.052 179.2867 1.5612 -0.3132 -178.0387 -0.8826 178.3449 179.6351 -1.1374 -0.6984 177.011 -176.6151 1.0943 1.3326 -177.9165 177.4396 -1.8096 149.9012 -29.9657 -26.1214 154.0117 169.5784 -11.1198 -68.564 110.7378 46.7254 -133.9728 -24.0702 152.017 155.7953 -28.1175 177.7906 -1.9603 1.4998 -178.2511 -176.7196 0.9015 -0.6436 176.9775 -1.0804 179.1001 178.6645 -1.155 -0.6059 178.9722 -178.2514 1.3267 -179.7901 -0.2079 0.0266 179.6089 -179.3387 1.0414 1.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.19569999999976 AuxInfo=1/0/N:25,20,21,16,22,23,11,15,9,13,18,12,24,8,10,19,17,14,7,4,5,3,2,6,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1OO1ONC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;;s10s12;s1s2s7;s9;s11s12;s3s12;s17;s4s5s15;s18;s18;s20;s21;s6s22s23;s6;s9;s9;s11;s13;s15;s15;s16;s20;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307103 0.000000 6.004930 8.054336 0.000000 6.784599 5.712983 9.658351 0.000000 6.497054 5.313235 9.451362 2.270375 0.000000 7.787694 9.985448 6.271578 13.828224 13.804618 0.000000 2.295352 2.338934 6.311102 4.831362 4.278135 9.639373 0.000000 2.302852 3.424788 4.933507 5.626870 5.180630 8.644859 1.377886 0.000000 3.695746 3.008823 7.244803 3.726637 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AuxInfo=1/0/N:25,20,21,16,22,23,11,15,9,13,18,12,24,8,10,19,17,14,7,4,5,3,2,6,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1OO1ONC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;;s10s12;s1s2s7;s9;s11s12;s3s12;s17;s4s5s15;s18;s18;s20;s21;s6s22s23;s6;s9;s9;s11;s13;s15;s15;s16;s20;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379401 0.000000 6.092007 8.214310 0.000000 6.825288 5.730527 9.987445 0.000000 6.540452 5.451523 9.419671 2.323795 0.000000 8.356837 10.610818 6.437516 13.671338 13.888542 0.000000 2.290204 2.392895 6.405564 4.892322 4.301044 10.013165 0.000000 2.315490 3.521829 5.008921 5.703175 5.148489 8.941676 1.407408 0.000000 3.701789 2.988721 7.410242 3.756582 2.860274 11.390860 1.468078 2.575199 0.000000 1.417772 3.496731 4.759572 6.814203 6.436157 7.816948 2.263984 1.418289 3.697532 0.000000 3.646042 4.879960 4.229240 5.924744 5.261510 9.023376 2.580064 1.407659 3.254658 2.455332 0.000000 3.763135 5.878806 2.400510 8.103653 7.683695 6.656055 4.187461 2.811429 5.356230 2.402208 2.483158 0.000000 2.520511 4.813703 3.655375 7.948898 7.611118 6.579769 3.602172 2.470674 4.981664 1.392534 2.895490 1.427174 0.000000 1.449651 1.239146 6.992155 5.668202 5.300608 9.740686 1.408544 2.314476 2.519261 2.304951 3.701571 4.658529 3.665676 0.000000 4.493246 3.698123 8.023284 2.402719 2.472797 11.712199 2.492201 3.378293 1.545002 4.467505 3.866850 5.968734 5.673942 3.371931 0.000000 4.174708 5.886100 2.839034 7.192011 6.631843 7.950426 3.778424 2.404084 4.639104 2.772579 1.411289 1.424805 2.472316 4.652961 5.196945 0.000000 5.078570 7.304080 1.274787 9.477723 9.080203 5.729507 5.691541 4.314054 6.844636 3.807788 3.826858 1.505784 2.568220 6.103693 7.420896 2.505288 0.000000 5.521398 7.863938 2.403900 10.415495 10.225843 4.234987 6.585383 5.291342 7.857195 4.472286 5.058087 2.608257 3.098674 6.741223 8.354273 3.839103 1.495718 0.000000 5.945678 4.899236 9.113064 1.397543 1.251034 13.141597 3.824445 4.689803 2.526075 5.891715 4.930777 7.229805 7.073757 4.740139 1.516116 6.282001 8.645604 9.675390 0.000000 6.750767 9.117847 2.850875 11.797780 11.522928 3.749688 7.886807 6.586607 9.160338 5.751622 6.292697 3.847725 4.360858 8.014067 9.726033 5.002999 2.500436 1.420126 11.026623 0.000000 5.216476 7.512593 3.672391 10.155269 10.249777 3.676280 6.508897 5.351913 7.826161 4.385021 5.369790 3.111129 3.139600 6.481120 8.153980 4.369064 2.573359 1.425826 9.548871 2.444101 0.000000 7.555852 9.929884 4.239642 12.811303 12.680988 2.494158 8.921691 7.683755 10.250164 6.715907 7.515170 5.046775 5.337058 8.898061 10.755312 6.274314 3.809568 2.465825 12.108364 1.406327 2.832580 0.000000 6.217001 8.473048 4.826798 11.301308 11.525115 2.377956 7.721856 6.646834 9.068251 5.582601 6.751528 4.502131 4.388800 7.539570 9.344622 5.772142 3.851362 2.460694 10.766764 2.820680 1.403355 2.461622 0.000000 7.318327 9.635349 5.058210 12.582753 12.680757 1.395816 8.846420 7.707380 10.206958 6.640552 7.711020 5.309168 5.344818 8.684023 10.582028 6.596224 4.336090 2.842440 11.988708 2.439235 2.443570 1.421012 1.419600 0.000000 9.586180 11.877241 7.114830 15.013119 15.131142 1.468052 11.241566 10.125103 12.625403 9.009753 10.132670 7.695091 7.717657 10.991586 13.019418 8.977688 6.604392 5.151010 14.436374 4.300080 4.896964 2.894942 3.727860 2.455092 0.000000 4.353906 3.938832 7.141675 4.069068 2.645874 11.700502 2.107449 2.769437 1.102912 4.069001 3.013444 5.334328 5.210704 3.350185 2.191437 4.404975 6.758358 7.924455 2.717286 9.167023 8.079570 10.350451 9.392572 10.450073 12.871876 0.000000 3.989143 2.646910 8.276113 4.046520 2.985813 12.074301 2.087643 3.393276 1.102788 4.306076 4.226783 6.189670 5.656348 2.620120 2.183351 5.580236 7.683261 8.649651 2.839181 9.926886 8.594674 10.986576 9.791740 10.923378 13.305092 1.779094 0.000000 4.508091 5.338460 4.888268 5.380635 4.548224 10.007761 2.945651 2.192897 3.104090 3.458100 1.094085 3.474270 3.989544 4.268861 3.587749 2.186151 4.691173 5.995535 4.362678 7.188519 6.352340 8.447236 7.737976 8.686606 11.102423 2.579381 4.117781 0.000000 2.828571 5.207733 4.010805 8.842970 8.578884 5.793168 4.429598 3.459861 5.867413 2.170211 3.987273 2.208443 1.092367 4.191846 6.560938 3.472909 2.828430 2.839951 8.004799 3.967928 2.692114 4.739811 3.732783 4.637935 6.924626 6.179720 6.441729 5.081268 0.000000 4.558354 4.304648 7.359941 2.715286 3.103906 11.078569 2.715002 3.144439 2.198392 4.253911 3.361535 5.400721 5.283747 3.725296 1.107320 4.572666 6.780934 7.707904 2.135421 9.088435 7.500355 10.114912 8.700754 9.940209 12.385356 2.606863 3.104033 3.073137 6.213757 0.000000 4.394672 3.297387 8.588072 2.566081 3.228838 11.688022 2.813676 3.833911 2.198372 4.651318 4.572261 6.395279 5.897161 3.241338 1.104245 5.824635 7.852181 8.628068 2.147953 10.024664 8.256239 10.951135 9.345495 10.642607 13.043362 3.109097 2.501568 4.485155 6.661430 1.771396 0.000000 5.268493 6.923295 2.501659 7.668432 7.061680 8.225796 4.725508 3.407821 5.404246 3.865862 2.179591 2.159479 3.444412 5.699324 5.874638 1.094336 2.648580 4.068377 6.797390 5.059103 4.793544 6.383724 6.166092 6.854457 9.156478 5.010580 6.380795 2.528006 4.355726 5.168912 6.596707 0.000000 7.241476 9.574085 2.526488 12.140004 11.685335 4.660634 8.200316 6.865376 9.408954 6.161817 6.425347 4.100691 4.806593 8.438327 10.065196 5.085388 2.662479 2.162993 11.295506 1.095073 3.428848 2.176881 3.915381 3.438284 4.973359 9.292514 10.176633 7.241344 4.549090 9.441924 10.464688 4.978458 0.000000 4.499072 6.693453 4.010932 9.161813 9.381883 4.535765 5.703074 4.624502 6.990463 3.706459 4.751624 2.824262 2.669081 5.678109 7.206675 3.954017 2.815223 2.189802 8.614743 3.440962 1.094624 3.926687 2.158350 3.430234 5.851817 7.324986 7.771451 5.725549 2.418629 6.545087 7.254406 4.521365 4.337106 0.000000 8.536042 10.913536 4.889173 13.851680 13.655167 2.787342 9.907852 8.658730 11.231857 7.701774 8.445720 5.981877 6.317425 9.886613 11.783935 7.168374 4.667151 3.450073 13.121782 2.166896 3.926406 1.093893 3.459526 2.196076 2.593109 11.288708 11.956274 9.353342 5.709210 11.148843 12.005425 7.196531 2.502510 5.020511 0.000000 6.380365 8.502966 5.795021 11.323379 11.740898 2.556515 7.965329 7.015101 9.299234 5.924384 7.250950 5.188080 4.892455 7.669148 9.454065 6.411441 4.752535 3.460553 10.893814 3.914134 2.184247 3.442254 1.093912 2.167431 4.022103 9.733189 9.990600 8.231857 4.216457 8.822094 9.334160 6.882789 5.008800 2.506553 4.351870 0.000000 7.741363 6.562818 10.731280 0.996066 2.407968 14.613814 5.729570 6.542118 4.484221 7.710991 6.672673 8.936103 8.843490 6.543998 3.273967 7.946371 10.293709 11.285731 1.969732 12.653222 11.075552 13.698979 12.241342 13.508213 15.944243 4.644447 4.682294 6.021717 9.763338 3.604233 3.508057 8.347710 12.952568 10.096127 14.728414 12.282772 0.000000 10.078312 12.405406 6.933384 15.214797 15.315658 2.134026 11.573670 10.381240 12.912418 9.367223 10.239340 7.812268 8.031588 11.451107 13.275936 9.005257 6.590974 5.209495 14.646427 4.230148 5.130774 2.886676 4.096070 2.781281 1.106669 13.085602 13.654618 11.152328 7.347341 12.578489 13.370927 9.052119 4.769796 6.119939 2.396493 4.511953 16.120288 0.000000 9.506329 11.807367 7.071944 15.244654 15.212748 2.134102 11.225262 10.121182 12.633890 8.965175 10.165894 7.695064 7.666915 10.935948 13.153736 9.015456 6.600429 5.202459 14.580052 4.226460 5.130067 2.879594 4.101894 2.779625 1.106687 12.852599 13.261332 11.157065 6.821615 12.583550 13.202305 9.221184 4.772374 6.131653 2.383604 4.529559 16.174530 1.810939 0.000000 10.287185 12.520367 8.164935 15.709915 15.932437 2.048910 12.019486 10.956299 13.412420 9.804075 11.030249 8.624575 8.559742 11.694187 13.753860 9.918900 7.601028 6.125037 15.188237 5.363414 5.710932 3.965087 4.426249 3.325716 1.099344 13.717797 14.070689 12.011008 7.727118 13.125916 13.710152 10.134477 6.068174 6.584376 3.687323 4.478009 16.654673 1.804790 1.804689 0.000000 0.5302909 0.0724377 0.0688609 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 16290 NPrTT= 84825 LenC2= 12340 LenP2D= 38714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.79D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1199.00288117607 -1198.27435179545 0.728529380616 -1199.00035116188 -0.725999366424 -1199.43919655426 -0.438845392380 -1199.47255267360 -0.033356119347 -1199.50661725665 -0.034064583042 -1199.50866414300 -0.002046886353 -1199.50893944077 -0.000275297767 -1199.50897854200 -0.000039101231 -1199.50899096463 -0.000012422634 -1199.50910397028 -0.000113005655 -1199.50909982605 0.000004144239 -1199.50910497582 -0.000005149774 -1199.50910494942 0.000000026399 -1199.50910503337 -0.000000083955 -1199.50910504150 -0.000000008130 -1199.50910504171 -0.000000000204 -1199.50910504174 -0.000000000031 -1199.50910504177 -0.000000000028 -1199.50910504 19 1.195911005030e+03 -6.817407490318e+03 2.414792221807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77638910e-01 -3.38010653e-01 -9.35322702e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000603509 -0.003218889 -0.000405456 0.018633953 0.024523774 0.000987329 -0.002937569 -0.048878085 -0.005533527 -0.001203980 -0.001381446 0.028415696 0.020443888 -0.004996030 -0.040054063 -0.016281895 0.009642191 0.029372944 -0.005590451 -0.009589267 -0.001620799 0.013473905 -0.004634368 -0.000798224 0.015492188 0.012338007 -0.008529457 -0.045986446 -0.007175535 0.004038166 -0.001512533 -0.017295507 -0.001557213 0.000679163 0.001932530 -0.000058879 -0.000064103 0.016738270 0.002084287 0.026400025 0.027593796 0.000551980 0.001771727 -0.002924245 0.005085151 0.008597289 -0.008229998 -0.002146692 -0.012477985 0.007311766 0.002694906 0.041900620 -0.012707297 -0.009129909 -0.027098837 0.008888057 0.009436090 -0.011508215 0.008671236 -0.011877877 -0.012517746 0.007954574 0.020371435 0.006452633 -0.004236034 -0.022088051 -0.002388813 -0.000204126 0.020671214 0.003337529 -0.001943599 -0.013258988 -0.016853603 0.011304304 -0.003240744 -0.001281118 -0.003563225 -0.002662814 0.002965106 0.002865360 -0.003096331 0.006146776 -0.003511115 -0.001209125 -0.007768483 0.000877273 0.000984686 -0.002734977 -0.003166246 0.006888730 -0.001074008 0.002693997 0.005627965 -0.006598744 -0.003357878 0.000337226 0.002956421 -0.001504859 -0.005059621 0.003452040 -0.002336214 0.004024888 -0.005927664 0.003712346 -0.001093422 -0.004364445 0.002452964 0.004017675 0.011218210 -0.003172538 -0.002452907 0.000733052 -0.004860005 -0.007806104 0.004928076 0.001801320 -0.007514847 -0.002807477 0.001584742 0.005604679 0.048878085 0.012653169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.54796154449 -1199.54825057747 -0.000289032973 -1199.54825247727 -0.000001899798 -1199.54824047638 0.000012000883 -1199.54822899382 0.000011482563 -1199.54824138283 -0.000012389006 -1199.54824181055 -0.000000427723 -1199.54824188318 -0.000000072635 -1199.54824188791 -0.000000004728 -1199.54824188828 -0.000000000365 -1199.54824188827 0.000000000006 -1199.54824188824 0.000000000033 -1199.54824189 12 1.194047042626e+03 -6.735032676718e+03 2.374932074650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840955 -18.830423 -18.810546 -18.788864 -18.775280 -18.750531 -14.085876 -10.067880 -10.061482 -9.990464 -9.989202 -9.984410 -9.982731 -9.972882 -9.963868 -9.945239 -9.939374 -9.937878 -9.935775 -9.928668 -9.925356 -9.923018 -9.922390 -9.921949 -9.918200 -1.052488 -1.037871 -0.986560 -0.973331 -0.958272 -0.944543 -0.911699 -0.806822 -0.792115 -0.754894 -0.720548 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1.657767 1.665993 1.733200 1.769294 22.240620 22.350398 22.378101 22.393853 22.496143 22.500428 22.514214 22.539335 22.557366 22.568879 22.592002 22.615705 22.630560 22.673166 22.708798 22.712575 22.762651 22.770889 31.488222 41.431094 41.499091 41.502626 41.522619 41.539894 41.550456 29.115336 29.116050 29.116338 29.117199 29.117155 29.117280 22.044491 15.957381 15.958120 15.955022 15.952927 15.956966 15.953147 15.958204 15.958241 15.955345 15.954664 15.953235 15.954055 15.954577 15.954306 15.953368 15.954240 15.954351 15.954250 2.314262 2.512521 2.545864 2.719107 2.851866 2.590295 2.156828 1.603837 1.554291 1.562880 1.701001 1.766097 1.728028 1.655040 1.692765 1.665189 1.732880 1.756619 1.867434 1.663768 1.574850 1.581131 1.615390 1.301681 1.311727 1.789196 1.474813 1.386014 1.409438 1.586992 1.459186 2.121419 1.179926 1.278600 1.656033 1.257409 1.698419 1.957476 1.335722 1.530454 1.873694 1.475993 1.610687 1.690621 1.383497 1.530306 2.101944 1.756568 1.488901 1.620548 1.782231 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.195322 -0.187268 -0.186859 -0.391423 -0.216206 -0.235680 -0.218700 0.307495 -0.418385 0.167370 -0.337281 0.387896 -0.467003 0.129341 -0.485791 -0.390866 -0.068730 0.339317 0.180335 -0.409707 -0.365978 -0.382438 -0.359380 0.341998 -0.565591 0.251938 0.279752 0.256660 0.290118 0.265335 0.286859 0.285180 0.253921 0.257673 0.255395 0.257461 0.386486 0.225522 0.223662 0.252892 0.00000 -18.75053 -14.08588 -10.06788 -10.06148 -9.99046 -9.98920 -9.98441 -9.98273 -9.97288 -9.96387 -9.94524 -9.93937 -9.93788 -9.93577 -9.92867 -9.92536 -9.92302 -9.92239 -9.92195 -9.91820 -1.05249 -1.03787 -0.98656 -0.97333 -0.95827 -0.94454 -0.91170 -0.80682 -0.79211 -0.75489 -0.72055 -0.70610 -0.70342 -0.69391 -0.66751 -0.65358 -0.61229 -0.58899 -0.58108 -0.56927 -0.56594 -0.55187 -0.52715 -0.50367 -0.49678 -0.48032 -0.46643 -0.45800 -0.45434 -0.45204 -0.44074 -0.43229 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85917 0.96033 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0.23331 0.50770 0.21867 0.51245 0.23710 0.50909 0.19299 0.50438 0.22710 0.50398 0.20907 0.50922 0.21444 0.51053 0.21747 0.51557 0.21846 0.51480 0.23897 0.51077 0.23217 0.47121 0.14469 0.51127 0.26166 0.51134 0.26229 0.51248 0.23728 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.239718 -0.193029 -0.233842 -0.406171 -0.232953 -0.257119 -0.251535 0.292016 -0.402213 0.173879 -0.336679 0.344028 -0.475249 0.174458 -0.480102 -0.373951 -0.001187 0.294034 0.199697 -0.362435 -0.335907 -0.358836 -0.364699 0.323935 -0.536510 0.257244 0.273632 0.250444 0.297917 0.268513 0.286956 0.276347 0.271999 0.265967 0.246230 0.257058 0.384103 0.227069 0.226377 0.250233 0.00000 -9.53562723e-01 -6.64792483e-01 8.34355194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4237 -1.6897 2.1207 3.6369 -98.7320 -164.8004 -146.1369 -21.5118 14.1222 -5.8704 37.8245 -28.2440 -9.5805 -21.5118 14.1222 -5.8704 -338.3343 -74.7396 50.1092 -24.6846 -30.8749 79.8763 17.7869 -0.8862 37.8921 -12.4334 -12502.8178 -1876.2413 -997.2865 -349.8188 819.7984 -93.1481 -137.4425 -330.1380 -130.4746 -3224.1873 -2781.1703 -443.9373 -256.3974 -76.4965 1.2059 0 -1199.5482419 5.304E-9 4.026E-5 28.1215544,-20.9987137,-7.1228407,-15.9934912,10.4994868,-4.3644679 C01 [X(C18H15N1O6)] -0.9535627 -0.6647925 0.8343552 @ -0.000007030 0.000006855 0.000005816 0.000031802 0.000042505 0.000008616 -0.000026494 -0.000069027 -0.000067954 0.000026498 -0.000003715 0.000083881 -0.000048890 0.000037666 0.000080473 0.000069619 0.000014288 0.000016848 0.000088563 0.000009876 0.000024351 -0.000066094 -0.000011766 -0.000050272 -0.000049329 0.000059130 0.000052539 0.000066825 0.000001459 -0.000008806 0.000007521 -0.000018809 0.000007218 0.000012336 0.000146342 -0.000024043 -0.000023986 -0.000105134 -0.000017055 -0.000026196 -0.000061893 -0.000002805 -0.000029659 0.000023411 -0.000019815 -0.000046654 -0.000010537 0.000008006 -0.000044479 0.000032886 0.000169101 0.000020513 -0.000006548 -0.000073496 0.000044039 -0.000050091 -0.000166166 0.000003562 -0.000017926 -0.000013879 0.000007457 -0.000004856 0.000023355 -0.000020313 0.000003872 0.000014095 0.000002346 0.000000415 0.000002344 -0.000015963 -0.000001866 0.000000162 -0.000061002 -0.000028305 -0.000049734 0.000000409 -0.000024033 -0.000016517 -0.000004592 -0.000019910 -0.000036849 -0.000001949 -0.000006672 0.000004691 0.000039052 0.000022655 -0.000007680 0.000001280 0.000012292 -0.000002364 0.000016293 0.000001673 0.000011545 0.000028338 -0.000000144 0.000005214 -0.000005282 -0.000000072 0.000005820 -0.000016164 -0.000005874 0.000009722 0.000004515 -0.000003695 -0.000007956 0.000000927 0.000005987 -0.000000784 0.000002637 0.000006265 0.000009549 0.000008810 0.000007094 0.000010005 0.000006194 0.000009661 0.000007493 0.000004538 0.000006543 0.000005331 326.19569999999976 AuxInfo=1/0/N:25,20,21,16,22,23,11,15,9,13,18,12,24,8,10,19,17,14,7,4,5,3,2,6,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1OO1ONC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;;s10s12;s1s2s7;s9;s11s12;s3s12;s17;s4s5s15;s18;s18;s20;s21;s6s22s23;s6;s9;s9;s11;s13;s15;s15;s16;s20;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000053533 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H15NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.19569999999976 0 1 AuxInfo=1/0/N:25,20,21,16,22,23,11,15,9,13,18,12,24,8,10,19,17,14,7,4,5,3,2,6,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1OO1ONC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;;s10s12;s1s2s7;s9;s11s12;s3s12;s17;s4s5s15;s18;s18;s20;s21;s6s22s23;s6;s9;s9;s11;s13;s15;s15;s16;s20;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6727.inp" -scrdir="/scratch/" chk=000053533-Freq.chk nprocshared=8 mem=31GB #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 000053533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000239 0.000055 0.075344 0.027318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.915160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.5053554099 280 660 280 89 89 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 0 326.19569999999976 AuxInfo=1/0/N:25,20,21,16,22,23,11,15,9,13,18,12,24,8,10,19,17,14,7,4,5,3,2,6,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1OO1ONC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;;s10s12;s1s2s7;s9;s11s12;s3s12;s17;s4s5s15;s18;s18;s20;s21;s6s22s23;s6;s9;s9;s11;s13;s15;s15;s16;s20;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379401 0.000000 6.092006 8.214310 0.000000 6.825287 5.730527 9.987445 0.000000 6.540451 5.451522 9.419671 2.323796 0.000000 8.356837 10.610818 6.437516 13.671337 13.888542 0.000000 2.290203 2.392895 6.405564 4.892322 4.301044 10.013166 0.000000 2.315489 3.521829 5.008921 5.703175 5.148489 8.941677 1.407408 0.000000 3.701789 2.988721 7.410241 3.756582 2.860274 11.390860 1.468078 2.575199 0.000000 1.417772 3.496731 4.759572 6.814203 6.436157 7.816949 2.263983 1.418289 3.697532 0.000000 3.646042 4.879960 4.229240 5.924744 5.261509 9.023376 2.580065 1.407659 3.254658 2.455332 0.000000 3.763135 5.878806 2.400510 8.103653 7.683695 6.656055 4.187462 2.811429 5.356230 2.402208 2.483158 0.000000 2.520510 4.813703 3.655375 7.948897 7.611117 6.579769 3.602171 2.470673 4.981664 1.392534 2.895490 1.427174 0.000000 1.449651 1.239145 6.992155 5.668202 5.300608 9.740686 1.408544 2.314476 2.519261 2.304950 3.701572 4.658530 3.665676 0.000000 4.493246 3.698123 8.023284 2.402719 2.472797 11.712199 2.492201 3.378294 1.545001 4.467505 3.866851 5.968734 5.673942 3.371931 0.000000 4.174707 5.886100 2.839034 7.192011 6.631844 7.950426 3.778424 2.404084 4.639104 2.772579 1.411289 1.424805 2.472315 4.652961 5.196946 0.000000 5.078571 7.304080 1.274787 9.477723 9.080203 5.729507 5.691542 4.314055 6.844636 3.807789 3.826859 1.505784 2.568221 6.103693 7.420896 2.505288 0.000000 5.521398 7.863938 2.403900 10.415495 10.225843 4.234987 6.585384 5.291342 7.857195 4.472286 5.058087 2.608257 3.098674 6.741223 8.354274 3.839103 1.495718 0.000000 5.945678 4.899237 9.113064 1.397542 1.251035 13.141598 3.824446 4.689804 2.526075 5.891715 4.930777 7.229805 7.073757 4.740139 1.516116 6.282001 8.645605 9.675390 0.000000 6.750766 9.117847 2.850874 11.797780 11.522927 3.749688 7.886806 6.586606 9.160337 5.751622 6.292697 3.847724 4.360858 8.014067 9.726033 5.002998 2.500436 1.420126 11.026623 0.000000 5.216476 7.512593 3.672390 10.155269 10.249777 3.676280 6.508897 5.351913 7.826161 4.385022 5.369790 3.111129 3.139600 6.481120 8.153980 4.369064 2.573360 1.425825 9.548871 2.444101 0.000000 7.555852 9.929884 4.239642 12.811303 12.680988 2.494158 8.921691 7.683754 10.250164 6.715908 7.515170 5.046775 5.337059 8.898061 10.755312 6.274314 3.809568 2.465825 12.108364 1.406328 2.832580 0.000000 6.217001 8.473049 4.826798 11.301308 11.525116 2.377956 7.721857 6.646834 9.068251 5.582602 6.751529 4.502131 4.388800 7.539570 9.344623 5.772142 3.851363 2.460694 10.766764 2.820681 1.403356 2.461622 0.000000 7.318327 9.635349 5.058209 12.582753 12.680757 1.395816 8.846420 7.707380 10.206958 6.640552 7.711020 5.309168 5.344818 8.684023 10.582028 6.596224 4.336090 2.842440 11.988708 2.439235 2.443570 1.421011 1.419600 0.000000 9.586179 11.877241 7.114830 15.013119 15.131142 1.468052 11.241566 10.125102 12.625402 9.009754 10.132670 7.695091 7.717657 10.991586 13.019418 8.977687 6.604392 5.151009 14.436374 4.300080 4.896963 2.894941 3.727859 2.455092 0.000000 4.353906 3.938832 7.141675 4.069068 2.645874 11.700502 2.107449 2.769437 1.102912 4.069001 3.013443 5.334328 5.210703 3.350184 2.191437 4.404975 6.758358 7.924455 2.717287 9.167023 8.079569 10.350451 9.392572 10.450073 12.871876 0.000000 3.989143 2.646910 8.276112 4.046520 2.985813 12.074301 2.087643 3.393275 1.102788 4.306075 4.226782 6.189669 5.656347 2.620120 2.183351 5.580236 7.683261 8.649651 2.839181 9.926885 8.594673 10.986576 9.791740 10.923378 13.305091 1.779093 0.000000 4.508091 5.338460 4.888268 5.380635 4.548224 10.007762 2.945651 2.192898 3.104089 3.458100 1.094085 3.474271 3.989544 4.268861 3.587749 2.186151 4.691174 5.995536 4.362678 7.188518 6.352340 8.447236 7.737977 8.686606 11.102422 2.579381 4.117780 0.000000 2.828571 5.207733 4.010805 8.842969 8.578884 5.793169 4.429598 3.459861 5.867413 2.170211 3.987273 2.208444 1.092367 4.191845 6.560938 3.472908 2.828431 2.839952 8.004799 3.967928 2.692115 4.739812 3.732784 4.637935 6.924626 6.179720 6.441728 5.081269 0.000000 4.558354 4.304648 7.359940 2.715286 3.103906 11.078569 2.715002 3.144440 2.198392 4.253910 3.361535 5.400721 5.283746 3.725296 1.107321 4.572666 6.780935 7.707903 2.135421 9.088435 7.500354 10.114912 8.700754 9.940209 12.385355 2.606864 3.104033 3.073137 6.213757 0.000000 4.394672 3.297387 8.588072 2.566081 3.228838 11.688022 2.813676 3.833912 2.198372 4.651318 4.572261 6.395279 5.897160 3.241339 1.104245 5.824635 7.852182 8.628068 2.147953 10.024664 8.256238 10.951134 9.345495 10.642607 13.043361 3.109097 2.501569 4.485155 6.661430 1.771396 0.000000 5.268492 6.923295 2.501659 7.668432 7.061680 8.225796 4.725508 3.407820 5.404246 3.865862 2.179590 2.159479 3.444412 5.699323 5.874638 1.094336 2.648580 4.068378 6.797390 5.059103 4.793544 6.383724 6.166093 6.854457 9.156477 5.010580 6.380794 2.528006 4.355726 5.168912 6.596707 0.000000 7.241476 9.574085 2.526487 12.140003 11.685334 4.660635 8.200316 6.865375 9.408954 6.161817 6.425346 4.100691 4.806593 8.438326 10.065196 5.085387 2.662478 2.162993 11.295506 1.095072 3.428848 2.176881 3.915382 3.438284 4.973359 9.292513 10.176632 7.241343 4.549090 9.441923 10.464688 4.978458 0.000000 4.499071 6.693453 4.010932 9.161813 9.381882 4.535765 5.703074 4.624501 6.990462 3.706459 4.751624 2.824261 2.669080 5.678108 7.206675 3.954016 2.815224 2.189802 8.614743 3.440962 1.094624 3.926687 2.158351 3.430234 5.851817 7.324986 7.771450 5.725549 2.418629 6.545086 7.254406 4.521365 4.337106 0.000000 8.536041 10.913536 4.889172 13.851680 13.655166 2.787343 9.907851 8.658729 11.231857 7.701774 8.445720 5.981876 6.317425 9.886612 11.783935 7.168373 4.667151 3.450073 13.121782 2.166896 3.926406 1.093893 3.459526 2.196076 2.593109 11.288707 11.956273 9.353342 5.709210 11.148843 12.005424 7.196531 2.502510 5.020511 0.000000 6.380365 8.502966 5.795021 11.323379 11.740897 2.556515 7.965329 7.015100 9.299233 5.924385 7.250949 5.188080 4.892455 7.669147 9.454064 6.411440 4.752535 3.460552 10.893814 3.914134 2.184246 3.442253 1.093912 2.167430 4.022102 9.733189 9.990599 8.231856 4.216457 8.822094 9.334159 6.882788 5.008800 2.506553 4.351870 0.000000 7.741363 6.562818 10.731279 0.996066 2.407968 14.613814 5.729570 6.542117 4.484221 7.710991 6.672673 8.936103 8.843489 6.543998 3.273967 7.946371 10.293709 11.285730 1.969731 12.653221 11.075552 13.698979 12.241342 13.508213 15.944242 4.644447 4.682294 6.021717 9.763337 3.604233 3.508057 8.347709 12.952567 10.096126 14.728414 12.282771 0.000000 10.078312 12.405406 6.933384 15.214797 15.315658 2.134026 11.573670 10.381240 12.912417 9.367224 10.239341 7.812267 8.031588 11.451107 13.275936 9.005256 6.590974 5.209495 14.646427 4.230149 5.130774 2.886676 4.096070 2.781281 1.106669 13.085602 13.654618 11.152328 7.347341 12.578488 13.370927 9.052119 4.769797 6.119939 2.396494 4.511953 16.120288 0.000000 9.506329 11.807368 7.071945 15.244655 15.212749 2.134103 11.225263 10.121183 12.633891 8.965176 10.165895 7.695064 7.666916 10.935949 13.153737 9.015456 6.600430 5.202459 14.580053 4.226462 5.130068 2.879594 4.101894 2.779626 1.106688 12.852600 13.261332 11.157066 6.821616 12.583550 13.202305 9.221185 4.772375 6.131654 2.383605 4.529560 16.174530 1.810939 0.000000 10.287185 12.520367 8.164934 15.709915 15.932437 2.048910 12.019486 10.956299 13.412420 9.804075 11.030249 8.624575 8.559742 11.694187 13.753860 9.918900 7.601028 6.125037 15.188237 5.363415 5.710932 3.965087 4.426249 3.325716 1.099344 13.717797 14.070689 12.011008 7.727118 13.125916 13.710151 10.134476 6.068174 6.584376 3.687323 4.478009 16.654673 1.804790 1.804689 0.000000 C18H15NO6 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 0 326.19569999999976 AuxInfo=1/0/N:25,20,21,16,22,23,11,15,9,13,18,12,24,8,10,19,17,14,7,4,5,3,2,6,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1OO1ONC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;;s10s12;s1s2s7;s9;s11s12;s3s12;s17;s4s5s15;s18;s18;s20;s21;s6s22s23;s6;s9;s9;s11;s13;s15;s15;s16;s20;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5302909 0.0724377 0.0688609 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= 16290 NPrTT= 84825 LenC2= 12340 LenP2D= 38714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.79D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 254 254 254 254 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1199.06112673743 -1198.39671891116 0.664407826272 -1199.10760294457 -0.710884033407 -1199.47295540209 -0.365352457528 -1199.48407222051 -0.011116818413 -1199.54514163600 -0.061069415492 -1199.54764637187 -0.002504735872 -1199.54800618214 -0.000359810268 -1199.54808122123 -0.000075039086 -1199.54810097226 -0.000019751039 -1199.54818918970 -0.000088217439 -1199.54818340294 0.000005786764 -1199.54819007010 -0.000006667156 -1199.54819012479 -0.000000054695 -1199.54819020176 -0.000000076966 -1199.54819020826 -0.000000006499 -1199.54819020851 -0.000000000253 -1199.54819020862 -0.000000000111 -1199.54819020863 -0.000000000011 -1199.54819021 19 1.194047325129e+03 -6.735033222133e+03 2.374932351386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189560. IVT= 258210 IEndB= 258210 NGot= 4160749568 MDV= 3386653889 LenX= 3386653889 LenY= 3386575048 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= 39340 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= 4160748884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943489. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 8.36D+02 1.97D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.16D+02 2.81D+00. 120 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.11D+00 1.15D-01. 120 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 7.66D-04 2.55D-03. 101 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.43D-07 2.46D-05. 19 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.71D-11 3.49D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.85D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.336 0.516 211.337 9.853 -14.322 134.968 617.763 7.023 504.693 25.431 -57.639 247.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2863.100S 2017-05-25T12:28:03.000+02:00 -18.84095 -18.83042 -18.81055 -18.78886 -18.77528 -18.75053 -14.08587 -10.06788 -10.06148 -9.99046 -9.98920 -9.98441 -9.98272 -9.97288 -9.96387 -9.94524 -9.93938 -9.93788 -9.93577 -9.92867 -9.92535 -9.92302 -9.92239 -9.92194 -9.91819 -1.05248 -1.03787 -0.98656 -0.97333 -0.95827 -0.94454 -0.91170 -0.80682 -0.79211 -0.75490 -0.72055 -0.70610 -0.70342 -0.69391 -0.66751 -0.65358 -0.61228 -0.58899 -0.58108 -0.56927 -0.56594 -0.55186 -0.52714 -0.50367 -0.49677 -0.48032 -0.46642 -0.45801 -0.45434 -0.45204 -0.44074 -0.43229 -0.42723 -0.42537 -0.42020 -0.41283 -0.39997 -0.39598 -0.39127 -0.38838 -0.38706 -0.38552 -0.37034 -0.36524 -0.35840 -0.35468 -0.35296 -0.34894 -0.34075 -0.33865 -0.32821 -0.32244 -0.32148 -0.29662 -0.29492 -0.29241 -0.28211 -0.26049 -0.25553 -0.24526 -0.24258 -0.21803 -0.21161 -0.20188 -0.10343 -0.07262 -0.06626 -0.05187 -0.04771 -0.02758 0.00562 0.02267 0.03020 0.03181 0.05902 0.07414 0.07671 0.07998 0.08464 0.08700 0.10153 0.10428 0.11045 0.11711 0.12467 0.12975 0.13529 0.14069 0.14312 0.14830 0.15200 0.15450 0.15704 0.16677 0.17146 0.17592 0.17849 0.18651 0.18939 0.20042 0.20737 0.21004 0.21687 0.21946 0.22557 0.23349 0.24379 0.24879 0.25461 0.26090 0.26810 0.27121 0.27857 0.28141 0.28555 0.28604 0.29023 0.30066 0.30805 0.31595 0.31982 0.32470 0.33079 0.33213 0.34234 0.34918 0.35366 0.35552 0.35660 0.36179 0.36610 0.36940 0.37408 0.38007 0.38316 0.39202 0.39336 0.39659 0.39969 0.40846 0.41342 0.41938 0.42574 0.42938 0.44159 0.45227 0.46016 0.46473 0.46966 0.47421 0.48075 0.49426 0.49941 0.50872 0.51995 0.53021 0.55135 0.55232 0.57737 0.59035 0.59390 0.59784 0.60772 0.62141 0.62412 0.62908 0.63928 0.64721 0.65396 0.66333 0.67426 0.69486 0.70033 0.73742 0.73900 0.74378 0.75503 0.77009 0.78221 0.78288 0.79716 0.80017 0.81575 0.82548 0.83311 0.85243 0.85392 0.85554 0.87869 0.88590 0.89488 0.91396 0.92460 0.93304 0.94704 0.95450 0.95887 0.97897 0.99626 1.00191 1.01030 1.02769 1.03300 1.03736 1.05400 1.06781 1.07216 1.08770 1.10706 1.11283 1.12397 1.13343 1.14678 1.16985 1.19536 1.20144 1.22055 1.28086 1.33756 1.35937 1.37428 1.43468 1.47110 1.49390 1.54652 1.64118 1.65776 1.66599 1.73319 1.76929 22.24062 22.35040 22.37811 22.39386 22.49615 22.50043 22.51421 22.53933 22.55737 22.56888 22.59201 22.61571 22.63057 22.67317 22.70880 22.71258 22.76265 22.77089 31.48822 41.43110 41.49910 41.50263 41.52262 41.53989 41.55046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.239752 -0.193040 -0.233821 -0.406175 -0.232974 -0.257099 -0.251610 0.292214 -0.402188 0.173945 -0.336800 0.344068 -0.475293 0.174511 -0.480177 -0.373993 -0.001208 0.294030 0.199766 -0.362500 -0.335907 -0.358727 -0.364746 0.323858 -0.536516 0.257234 0.273616 0.250460 0.297927 0.268532 0.286947 0.276364 0.272010 0.265961 0.246216 0.257088 0.384097 0.227067 0.226376 0.250236 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N C C C C C C C C C C C C C C C C C C -0.239752 -0.193040 -0.233821 -0.022077 -0.232974 -0.257099 -0.251610 0.292214 0.128663 0.173945 -0.086340 0.344068 -0.177366 0.174511 0.075302 -0.097629 -0.001208 0.294030 0.199766 -0.090490 -0.069946 -0.112511 -0.107658 0.323858 0.167163 0.00000 8.96370281e-01 4.25538240e-01 1.03097772e+00 3.89335590e+02 5.15643731e-01 2.11337101e+02 9.85345909e+00 -1.43216699e+01 1.34967978e+02 -13.2830 -4.8553 -4.4449 -0.0006 0.0008 0.0010 9.8171 13.7034 18.4964 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 7.7656 13.4914 18.4858 32.6298 53.4789 59.4136 65.1104 82.9667 105.2176 137.6056 145.3543 157.6570 163.9457 183.6128 215.1056 245.3300 261.2279 287.2015 294.2570 302.3289 327.4593 343.1446 373.2407 417.0716 430.8270 447.1386 457.5622 496.3253 508.9036 529.1566 536.5838 555.3049 583.6652 590.1704 605.5055 627.4215 644.1319 657.7109 681.5612 685.3459 699.0221 730.2986 738.0980 767.5281 772.2925 776.6343 826.6493 832.1065 850.5859 857.5806 879.2312 891.8823 906.4985 944.9894 964.6671 970.7980 980.1019 982.3684 982.6725 1001.7776 1028.4443 1062.2207 1083.5235 1096.4652 1110.5757 1116.0911 1131.6178 1156.1115 1160.4735 1176.7090 1201.1229 1230.5519 1240.9275 1247.6823 1273.6255 1294.5182 1305.7292 1308.5096 1337.0462 1356.4126 1369.5471 1384.8149 1395.1597 1426.8888 1435.8170 1443.4751 1448.1240 1464.8913 1467.8483 1470.5449 1488.0565 1498.3974 1526.5177 1572.3153 1604.0537 1616.1601 1628.7530 1661.8337 1735.6305 2967.8243 3005.3491 3038.2099 3059.6369 3067.5416 3104.6475 3132.4417 3147.4582 3148.9685 3152.1147 3168.6540 3171.5644 3173.0432 3181.7270 3513.7259 6.2070 7.3770 12.7454 4.9436 5.0325 4.3174 2.7601 4.3541 6.5580 6.4706 5.4592 5.8481 5.8953 5.1217 1.2610 3.4531 4.0342 4.5866 5.3911 5.6971 10.4607 6.6199 7.7741 3.0391 3.3891 4.3156 4.8187 3.8493 1.9280 4.3158 6.5747 4.6891 6.0911 4.9414 5.4815 7.0229 1.3516 5.7994 10.3409 8.1542 3.9794 5.9371 4.8736 3.4086 4.6364 1.6313 1.2958 1.4472 2.2032 4.3398 4.7812 3.9474 1.4864 3.9634 1.3760 1.4230 1.7627 2.9234 4.0432 2.5464 3.6696 3.5221 2.5065 2.0740 1.2591 1.3411 1.9860 1.3338 1.4201 1.2421 2.2018 1.6688 3.2217 1.4865 1.6499 2.2007 1.5075 1.5562 1.8217 4.2024 5.1555 2.1290 2.4786 3.8730 1.2190 1.0994 4.7477 1.1166 1.0504 1.0728 3.4704 2.5973 11.1658 7.2927 8.1696 6.4032 8.2178 8.3692 12.1663 1.0326 1.0635 1.0603 1.1044 1.0977 1.1051 1.1000 1.0883 1.0878 1.0889 1.0956 1.0963 1.0967 1.0934 1.0640 0.0002 0.0008 0.0026 0.0031 0.0085 0.0090 0.0069 0.0177 0.0428 0.0722 0.0680 0.0856 0.0934 0.1017 0.0344 0.1225 0.1622 0.2229 0.2750 0.3068 0.6609 0.4593 0.6381 0.3115 0.3706 0.5084 0.5944 0.5587 0.2942 0.7120 1.1153 0.8519 1.2226 1.0140 1.1841 1.6289 0.3304 1.4781 2.8302 2.2566 1.1456 1.8656 1.5643 1.1831 1.6293 0.5797 0.5217 0.5904 0.9391 1.8805 2.1777 1.8500 0.7197 2.0853 0.7544 0.7901 0.9976 1.6622 2.3003 1.5056 2.2868 2.3415 1.7338 1.4691 0.9150 0.9842 1.4984 1.0504 1.1268 1.0133 1.8715 1.4889 2.9230 1.3634 1.5769 2.1729 1.5143 1.5698 1.9187 4.5554 5.6973 2.4055 2.8426 4.6460 1.4806 1.3497 5.8660 1.4117 1.3334 1.3669 4.5276 3.4358 15.3300 10.6223 12.3848 9.8541 12.8445 13.6179 21.5935 5.3588 5.6593 5.7668 6.0913 6.0855 6.2757 6.3591 6.3519 6.3551 6.3746 6.4812 6.4972 6.5055 6.5215 7.7400 0.2194 1.1162 0.8294 2.3872 0.8519 2.5878 0.5838 1.5755 6.7504 2.3543 5.9108 2.4245 1.2940 1.2765 0.9512 0.1596 1.4709 7.2827 0.4443 3.8967 2.2448 1.6994 3.3671 2.7510 15.0816 6.9030 9.3901 1.0602 35.1746 5.6702 56.8596 37.7874 16.9240 31.1965 3.1060 2.4260 121.6890 20.5071 11.5964 5.9879 17.7075 19.1953 1.7917 53.6401 1.7940 37.2073 10.4365 12.4519 93.0355 101.0163 12.6072 5.7945 14.2390 10.8984 2.8523 9.1566 6.0577 41.7619 24.1713 3.9153 140.7281 58.7673 97.7246 56.8590 0.1718 11.8542 13.2382 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