Gaussian 09 GINC-KIMIK2022 CBGUSER 000066258 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,9,10,12,13,11,7,6,5,14,4,2,8,3,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3,13.3,15.1/rA:35O1CCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s2;s4s6;s3s4;s3;s3;s8;s11;s12;s1s13;s14;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15908.inp" -scrdir="/scratch/" chk=000066258.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 000066258 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 14 3 5 6 16 8 9 10 5 7 8 17 18 19 7 20 21 22 23 11 24 25 26 27 28 29 12 30 13 31 14 32 15 33 34 35 1.2289 1.5656 1.5374 1.5458 1.093 1.5253 1.5399 1.535 1.5274 1.5378 1.5172 1.0894 1.0947 1.096 1.5401 1.0973 1.0921 1.0953 1.0959 1.3376 1.0958 1.095 1.0968 1.0958 1.0959 1.0949 1.4453 1.0869 1.3398 1.0838 1.4894 1.085 1.5061 1.0928 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 8 8 9 5 5 5 7 7 8 2 2 2 4 4 18 2 2 2 7 7 20 4 4 4 6 6 22 3 3 4 3 3 3 24 24 25 3 3 3 27 27 28 8 8 12 11 11 13 12 12 14 1 1 13 14 14 14 33 33 34 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 6 16 6 16 16 8 9 10 9 10 10 7 8 17 8 17 17 4 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 4 11 11 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 13 31 31 14 32 32 13 15 15 33 34 35 34 35 35 102.4977 112.1976 113.6844 99.7154 114.5075 112.9969 99.1436 110.8894 113.4085 111.946 112.744 108.5454 101.8736 100.5393 113.0207 107.8273 114.2195 117.4506 93.6146 113.9488 113.0689 113.7306 113.1115 108.8481 103.0186 109.8622 114.77 109.3955 112.9801 106.7586 102.9154 112.7203 111.0531 111.9584 110.0125 108.1448 107.563 127.2848 125.1268 110.9187 113.0045 110.8527 108.4701 107.3925 105.9255 110.6081 111.5465 112.1517 107.6974 107.48 107.1362 123.3751 119.2547 117.3665 122.6417 118.5961 118.7584 120.5274 121.8083 117.6637 122.2137 121.0745 116.7002 109.3079 111.2943 109.1314 109.3403 109.9361 107.8117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 5 5 5 16 16 16 2 2 9 9 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 7 7 17 17 2 2 2 20 20 20 21 21 21 3 3 4 4 8 8 30 30 11 11 31 31 12 12 32 32 1 1 1 13 13 13 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 8 9 10 8 9 10 8 9 10 4 18 19 4 18 19 4 18 19 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 18 19 2 18 19 2 18 19 6 22 23 6 22 23 6 22 23 3 11 3 11 3 11 4 22 23 4 22 23 4 22 23 12 30 12 30 13 31 13 31 14 32 14 32 1 15 1 15 33 34 35 33 34 35 -36.7883 -154.6024 82.9732 69.3007 -48.5134 -170.9378 -160.9261 81.2598 -41.1646 57.1827 -60.805 174.2086 -58.3198 -176.3075 58.7061 -179.228 62.7843 -62.2022 -68.5057 175.0113 54.7242 39.3719 -77.1111 162.6018 161.3669 44.8839 -75.4031 1.4373 179.6663 118.4523 -63.3187 -118.8144 59.4146 -52.4255 69.6308 -171.6373 -162.1293 -40.0729 78.6589 72.7835 -165.1601 -46.4283 61.1379 -179.0174 -58.8337 172.807 -67.3483 52.8353 -62.5768 57.2679 177.4515 56.4612 174.6297 -60.529 -54.475 63.6935 -171.4652 179.473 -62.3585 62.4828 -33.1833 -153.9761 84.4939 72.1214 -48.6713 -170.2014 -155.3755 83.8318 -37.6983 34.3269 -143.9503 -71.9137 109.809 157.3441 -20.9331 -3.9927 117.3199 -122.4016 112.8219 -125.8654 -5.587 -128.4053 -7.0926 113.1858 -177.9297 1.3533 0.0058 179.2888 179.997 -0.7269 0.7014 179.9775 -179.938 -0.2179 0.787 -179.493 -1.2512 179.9711 179.0174 0.2397 -77.8749 161.2491 42.3868 100.9177 -19.9584 -138.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7804 LenP2D= 26011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00278 0.00304 0.00340 0.00775 0.00832 0.01373 0.01456 0.01691 0.01927 0.02172 0.02225 0.02282 0.02673 0.02866 0.02952 0.03670 0.03833 0.04051 0.04278 0.04532 0.04888 0.05079 0.05260 0.05332 0.05374 0.05444 0.05533 0.05555 0.05614 0.05836 0.06355 0.06704 0.06741 0.06816 0.06979 0.07429 0.07629 0.08037 0.08916 0.09959 0.10541 0.11913 0.12523 0.15359 0.15664 0.15802 0.15998 0.16000 0.16006 0.16009 0.16026 0.16126 0.16163 0.16282 0.16523 0.17581 0.21622 0.21699 0.22448 0.23421 0.23887 0.24202 0.24901 0.25236 0.25604 0.26435 0.26618 0.27432 0.28837 0.29012 0.29594 0.30637 0.31952 0.33257 0.33999 0.34049 0.34117 0.34140 0.34152 0.34158 0.34186 0.34252 0.34297 0.34304 0.34383 0.34415 0.34492 0.34682 0.34737 0.34922 0.35157 0.35371 0.35513 0.36073 0.39307 0.57087 0.59712 0.83910 RFO step: Lambda=-1.81606730D-08. 1 2 3 0.00078152 0.00000124 0.00000000 0.00000120 0.00000012 0.00000012 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 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.40448 2.98073 2.94578 2.94719 2.08448 2.92763 2.93099 2.94582 2.94864 2.97564 2.87915 2.07862 2.08338 2.08800 2.97397 2.08862 2.08333 2.08549 2.08826 2.59425 2.09101 2.08469 2.08942 2.09110 2.08868 2.08524 2.73811 2.07994 2.60180 2.07798 2.80223 2.07682 2.88673 2.09181 2.09177 2.08006 1.77830 1.93107 1.96344 1.75105 2.02994 1.98937 1.75607 1.99619 1.92542 1.96580 1.93589 1.88322 1.75638 1.77020 2.03952 1.86239 1.98396 2.01975 1.64618 1.99958 1.96761 1.98244 1.95996 1.89978 1.79955 1.91630 1.97433 1.93614 1.96887 1.86931 1.80066 1.95018 1.91334 1.97210 1.94697 1.88047 1.86684 2.18174 2.23437 1.92670 1.96153 1.92805 1.89171 1.87870 1.87439 1.91833 1.92981 1.96175 1.88583 1.88822 1.87764 2.17885 2.06820 2.03613 2.18389 2.07335 2.02595 2.12384 2.10468 2.05466 2.13677 2.11288 2.03353 1.92896 1.92895 1.92024 1.86856 1.90803 1.90828 -0.64331 -2.75481 1.40182 1.20616 -0.90533 -3.03189 -2.82963 1.34206 -0.78450 0.97135 -1.09524 3.00242 -1.01594 -3.08253 1.01514 3.11292 1.04633 -1.13919 -1.20354 3.01540 0.92843 0.66402 -1.40023 2.79599 2.84633 0.78208 -1.30489 0.04435 -3.07564 2.17733 -0.94266 -1.99304 1.17015 -0.97465 1.13958 -3.05052 -2.96571 -0.85148 1.24160 1.17486 -2.99410 -0.90102 1.20637 -2.99631 -0.89771 3.13668 -1.06599 1.03261 -0.98568 1.09483 -3.08976 0.98414 3.06465 -1.05329 -0.92970 1.15081 -2.96713 3.14086 -1.06181 1.10344 -0.59228 -2.71600 1.48374 1.24857 -0.87514 -2.95859 -2.78694 1.37253 -0.71092 0.56696 -2.59709 -1.26397 1.85517 2.79247 -0.37158 -0.04270 2.06615 -2.09523 2.00763 -2.16670 -0.04490 -2.17833 -0.06948 2.05232 3.13934 0.00043 0.02397 -3.11494 -3.13971 0.00104 -0.00075 3.14000 -3.13879 0.00102 0.00363 -3.13975 -0.00493 3.13594 3.13839 -0.00392 -2.10694 2.11096 0.00186 1.03536 -1.02992 -3.13903 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00007 -0.00011 -0.00003 -0.00009 0.00013 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00005 0.00004 0.00004 0.00006 0.00005 0.00002 0.00005 0.00004 0.00002 0.00004 0.00003 -0.00004 -0.00004 -0.00002 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00013 0.00016 0.00014 0.00016 0.00019 0.00017 0.00014 0.00016 0.00014 0.00017 0.00019 0.00020 0.00019 0.00020 0.00022 0.00017 0.00019 0.00020 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00007 0.00006 0.00007 0.00007 0.00005 0.00006 0.00007 0.00005 0.00003 0.00008 0.00004 0.00010 0.00030 0.00020 0.00025 0.00015 0.00011 0.00007 0.00021 0.00017 0.00008 0.00002 0.00012 0.00006 -0.00026 -0.00013 -0.00007 -0.00020 -0.00006 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00010 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00011 -0.00014 0.00020 -0.00030 -0.00004 -0.00023 0.00038 0.00000 0.00003 0.00006 0.00007 0.00002 0.00005 0.00005 0.00003 0.00006 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 -0.00003 -0.00006 -0.00008 -0.00005 -0.00002 0.00007 -0.00006 0.00003 -0.00006 0.00003 0.00022 0.00024 0.00022 0.00025 0.00027 0.00026 0.00023 0.00026 0.00024 0.00008 0.00009 0.00010 0.00010 0.00011 0.00012 0.00009 0.00010 0.00011 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 0.00003 0.00001 0.00001 0.00001 -0.00008 0.00004 -0.00006 -0.00002 -0.00012 0.00005 0.00007 0.00006 0.00007 0.00009 0.00008 0.00006 0.00008 0.00007 0.00000 0.00004 0.00011 0.00016 0.00030 0.00021 0.00025 0.00016 0.00010 0.00006 0.00019 0.00015 0.00006 -0.00013 0.00010 -0.00010 -0.00401 -0.00366 -0.00344 -0.00382 -0.00347 -0.00325 2.40451 2.98074 2.94578 2.94716 2.08448 2.92763 2.93100 2.94578 2.94861 2.97560 2.87915 2.07862 2.08338 2.08799 2.97397 2.08862 2.08333 2.08547 2.08826 2.59424 2.09101 2.08468 2.08943 2.09110 2.08868 2.08524 2.73812 2.07993 2.60179 2.07796 2.80224 2.07685 2.88663 2.09179 2.09181 2.08004 1.77830 1.93106 1.96347 1.75103 2.02993 1.98937 1.75606 1.99617 1.92545 1.96579 1.93591 1.88321 1.75635 1.77020 2.03947 1.86243 1.98396 2.01978 1.64620 1.99957 1.96762 1.98243 1.95997 1.89978 1.79955 1.91631 1.97431 1.93616 1.96889 1.86928 1.80067 1.95019 1.91333 1.97210 1.94696 1.88047 1.86685 2.18177 2.23433 1.92671 1.96155 1.92806 1.89171 1.87869 1.87436 1.91833 1.92982 1.96176 1.88583 1.88820 1.87765 2.17882 2.06821 2.03615 2.18390 2.07335 2.02594 2.12387 2.10466 2.05465 2.13681 2.11299 2.03338 1.92915 1.92865 1.92020 1.86833 1.90841 1.90828 -0.64328 -2.75475 1.40189 1.20618 -0.90529 -3.03184 -2.82961 1.34211 -0.78444 0.97133 -1.09524 3.00243 -1.01595 -3.08252 1.01515 3.11293 1.04635 -1.13916 -1.20357 3.01534 0.92841 0.66398 -1.40030 2.79596 2.84626 0.78199 -1.30494 0.04433 -3.07558 2.17727 -0.94263 -1.99310 1.17018 -0.97443 1.13982 -3.05030 -2.96546 -0.85121 1.24186 1.17509 -2.99385 -0.90078 1.20645 -2.99622 -0.89761 3.13678 -1.06588 1.03272 -0.98558 1.09494 -3.08964 0.98417 3.06468 -1.05327 -0.92970 1.15081 -2.96714 3.14085 -1.06183 1.10341 -0.59233 -2.71606 1.48367 1.24852 -0.87522 -2.95867 -2.78692 1.37254 -0.71091 0.56697 -2.59717 -1.26393 1.85511 2.79245 -0.37170 -0.04265 2.06622 -2.09516 2.00770 -2.16662 -0.04482 -2.17827 -0.06940 2.05239 3.13934 0.00047 0.02408 -3.11478 -3.13941 0.00125 -0.00050 3.14016 -3.13869 0.00108 0.00382 -3.13959 -0.00487 3.13581 3.13849 -0.00402 -2.11095 2.10730 -0.00158 1.03154 -1.03339 3.14091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.006051 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.869698e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 14 3 5 6 16 8 9 10 5 7 8 17 18 19 7 20 21 22 23 11 24 25 26 27 28 29 12 30 13 31 14 32 15 33 34 35 1.2724 1.5773 1.5588 1.5596 1.1031 1.5492 1.551 1.5589 1.5604 1.5746 1.5236 1.1 1.1025 1.1049 1.5738 1.1052 1.1025 1.1036 1.1051 1.3728 1.1065 1.1032 1.1057 1.1066 1.1053 1.1035 1.4489 1.1007 1.3768 1.0996 1.4829 1.099 1.5276 1.1069 1.1069 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 2 2 2 8 8 9 5 5 5 7 7 8 2 2 2 4 4 18 2 2 2 7 7 20 4 4 4 6 6 22 3 3 4 3 3 3 24 24 25 3 3 3 27 27 28 8 8 12 11 11 13 12 12 14 1 1 13 14 14 14 33 33 34 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 6 16 6 16 16 8 9 10 9 10 10 7 8 17 8 17 17 4 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 4 11 11 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 13 31 31 14 32 32 13 15 15 33 34 35 34 35 35 101.8889 110.6422 112.4971 100.3276 116.3068 113.9826 100.6152 114.3735 110.3183 112.6322 110.9182 107.9007 100.6334 101.4252 116.8556 106.707 113.6723 115.723 94.3193 114.5675 112.7359 113.5856 112.2972 108.8494 103.1064 109.7961 113.1206 110.9327 112.808 107.1035 103.1701 111.7371 109.6261 112.9929 111.5534 107.7432 106.9621 125.0047 128.0199 110.392 112.3872 110.4693 108.387 107.6416 107.3946 109.9121 110.5699 112.4002 108.05 108.187 107.5811 124.8389 118.4994 116.6616 125.1276 118.7942 116.0782 121.6872 120.5892 117.7235 122.4281 121.0593 116.5126 110.521 110.5207 110.0217 107.0604 109.3222 109.3364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 5 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 5 5 5 16 16 16 2 2 9 9 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 7 7 17 17 2 2 2 20 20 20 21 21 21 3 3 4 4 8 8 30 30 11 11 31 31 12 12 32 32 1 1 1 13 13 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 8 9 10 8 9 10 8 9 10 4 18 19 4 18 19 4 18 19 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 18 19 2 18 19 2 18 19 6 22 23 6 22 23 6 22 23 3 11 3 11 3 11 4 22 23 4 22 23 4 22 23 12 30 12 30 13 31 13 31 14 32 14 32 1 15 1 15 33 34 35 33 34 -36.859 -157.8388 80.3185 69.108 -51.8717 -173.7144 -162.1261 76.8941 -44.9486 55.6542 -62.7524 172.0263 -58.2091 -176.6157 58.163 178.357 59.9503 -65.271 -68.9576 172.7696 53.1953 38.0454 -80.2274 160.1983 163.0826 44.8097 -74.7645 2.5411 -176.2214 124.752 -54.0105 -114.1926 67.0449 -55.8434 65.2929 -174.7822 -169.9226 -48.7863 71.1386 67.3142 -171.5495 -51.6246 69.1199 -171.6756 -51.4349 179.7187 -61.0768 59.1639 -56.4751 62.7293 -177.0299 56.387 175.5916 -60.3489 -53.268 65.9366 -170.0039 179.9583 -60.8371 63.2224 -33.9353 -155.6151 85.012 71.5377 -50.1421 -169.5149 -159.6799 78.6403 -40.7326 32.4844 -148.8022 -72.4201 106.2932 159.9968 -21.2898 -2.4465 118.3819 -120.0477 115.0287 -124.1429 -2.5725 -124.8093 -3.9809 117.5896 179.8711 0.0246 1.3736 -178.4729 -179.8919 0.0596 -0.0429 179.9086 -179.8395 0.0585 0.2078 -179.8943 -0.2825 179.6764 179.8167 -0.2244 -120.7186 120.9492 0.1065 59.322 -59.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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8.459813 2.856899 2.196823 4.420037 4.292815 3.314010 4.309137 3.529251 1.106516 2.815156 4.233897 5.628268 6.578893 7.984041 9.048582 2.882164 5.473117 4.696977 5.087037 4.109407 2.810046 4.391225 5.321688 0.000000 7.149962 2.958896 2.219454 3.631898 4.120071 2.776442 3.238013 2.784671 1.103170 3.498330 3.308603 4.494733 5.431449 6.735380 7.830848 3.548315 4.581519 4.760041 4.899146 3.780041 2.147042 2.943041 4.287674 1.792050 0.000000 7.230967 3.578046 2.197180 4.266130 4.610319 4.084644 4.480860 2.929230 1.105675 2.684514 3.045496 4.405973 5.120977 6.573910 7.492089 4.001607 5.132884 4.865924 5.599921 5.107042 3.708715 4.302500 5.584642 1.785625 1.780109 0.000000 8.456747 2.888058 2.197613 4.388795 3.730728 4.265451 5.060147 3.518838 2.717463 1.106564 4.251649 5.636388 6.603615 7.998199 9.074579 2.637961 5.279120 3.491590 4.627574 4.939587 4.418734 5.516588 5.983589 2.562659 3.778738 2.942145 0.000000 7.085319 3.537302 2.205092 4.082046 3.975122 4.774193 5.047420 2.822795 2.779397 1.105284 3.003961 4.308919 5.074082 6.485265 7.445737 3.812677 4.755304 3.632819 5.050097 5.673850 4.949441 5.289506 6.037945 3.228064 3.758530 2.489264 1.789990 0.000000 7.317744 2.780888 2.226806 3.468426 2.787509 4.275650 4.607251 2.834602 3.501286 1.103460 3.568187 4.715686 5.749715 7.002783 8.166620 2.917312 4.104410 2.141583 3.738305 4.941865 4.800287 5.200693 5.401864 3.812951 4.392037 3.737282 1.790066 1.782154 0.000000 4.946691 4.236033 2.802988 3.569700 4.439334 4.784828 4.363068 2.130262 2.985862 3.153792 1.100655 2.177637 2.738755 4.215587 5.164894 5.037839 3.950711 4.483214 5.487896 5.863921 4.841159 4.110916 5.351085 4.009259 3.280045 2.489009 4.059774 2.599107 3.698164 0.000000 2.520894 4.908688 4.315326 2.824254 4.230210 4.988139 3.697021 2.767654 5.089755 5.068212 2.200788 1.099622 2.106151 2.653337 4.162731 5.968114 2.238570 4.429587 4.873100 5.820517 5.463610 3.490647 4.131213 6.147098 4.953527 5.158667 6.134537 4.995981 5.048181 3.147231 0.000000 3.369404 6.523227 5.255281 5.167372 6.361951 6.844903 5.965356 4.149094 5.429547 5.565462 2.780090 2.154865 1.099008 2.218787 2.704914 7.435680 5.029737 6.352196 7.291127 7.888507 6.940434 5.484088 6.728642 6.481520 5.455679 4.855377 6.526616 4.889082 5.872582 2.553759 3.097287 0.000000 3.167470 8.901950 7.778899 7.228573 8.611624 8.942881 7.806427 6.524444 7.863676 8.246371 5.233063 4.153307 2.841770 2.178159 1.106938 9.896886 6.837138 8.693495 9.398031 9.924810 9.004745 7.140813 8.350497 8.934265 7.653062 7.327115 9.219646 7.606212 8.507489 5.189738 4.608029 2.718226 0.000000 3.168683 8.916050 7.772604 7.230355 8.443671 9.231500 8.131435 6.518269 8.115624 7.945351 5.226997 4.148762 2.839494 2.178138 1.106916 9.855469 6.752027 8.302803 9.255501 10.203179 9.449595 7.677598 8.683124 9.170956 8.128130 7.554518 8.953879 7.243923 8.024117 5.183933 4.604271 2.716760 1.780316 0.000000 2.561519 9.516984 8.563950 7.579550 8.938487 9.583005 8.287964 7.157410 8.926521 8.991237 5.976463 4.656322 3.487305 2.167139 1.100719 10.541056 6.947464 8.943336 9.605933 10.476211 9.825769 7.753969 8.653149 10.023504 8.748418 8.514301 10.041327 8.438950 9.045349 6.177320 4.765578 3.779346 1.800888 1.801028 0.000000 1.2091816 0.2697322 0.2460397 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7771 LenP2D= 25843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.19D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.447043326746 -619.581455714294 -0.134412387548 -619.726347258320 -0.144891544026 -617.159237857995 2.567109400325 -619.514455170699 -2.355217312704 -619.801090387006 -0.286635216307 -619.819318185329 -0.018227798323 -619.822602460949 -0.003284275620 -619.822881515363 -0.000279054414 -619.822891801200 -0.000010285837 -619.823141465694 -0.000249664494 -619.823141800988 -0.000000335294 -619.823141818031 -0.000000017043 -619.823141973499 -0.000000155468 -619.823142012424 -0.000000038925 -619.823142013545 -0.000000001121 -619.823142013641 -0.000000000096 -619.823142013612 0.000000000029 -619.823142013629 -0.000000000017 -619.823142014 19 6.175199483368e+02 -3.424246772084e+03 1.195255323768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20396870e+00 9.57148520e-01 -2.12262386e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000892201 -0.057789332 0.013129335 0.015337643 0.002817240 0.007285078 0.006080254 -0.007148603 -0.013168761 -0.010616875 -0.002674764 0.008883332 0.007443946 0.000904246 0.007953629 0.009571143 0.001741043 -0.002885624 -0.003526240 -0.007597867 -0.009524249 0.012284111 -0.015006175 0.007284575 -0.003976725 0.005926470 -0.003906783 0.001251570 -0.001533687 0.006091550 -0.020085893 0.007433825 -0.002192640 0.027669211 0.002264479 -0.001742277 -0.034328785 0.001793082 -0.001200651 0.008053961 0.048399065 -0.011701822 -0.002008637 0.006978456 0.006562817 0.006459853 0.004782357 0.000313050 -0.008974144 -0.000980037 -0.001148889 -0.001333888 0.002223382 0.004980029 0.002369604 -0.004959382 0.001474293 0.005959474 -0.001381387 0.001824983 0.002168753 0.004124902 -0.004788456 -0.005203722 -0.000339284 -0.003451349 -0.003408546 -0.005918675 0.000599023 0.006663267 0.001187117 -0.000458188 -0.000271017 -0.004971375 -0.003017718 -0.003049549 0.005915473 -0.000057883 0.006469896 0.002565910 -0.001158889 -0.004409175 0.003568972 -0.002316146 -0.001111644 -0.002219864 0.006124898 -0.002038883 0.008693228 -0.002131276 -0.001999241 -0.008537571 0.002147817 0.000138638 0.008107571 -0.001812949 -0.005300686 -0.001317951 -0.006395298 -0.000501214 0.007168060 -0.002329304 -0.006668663 -0.004218925 0.000734742 0.057789332 0.010379942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -619.836958808544 -619.837223125531 -0.000264316986 -619.837221564745 0.000001560785 -619.837406122717 -0.000184557972 -619.837406552803 -0.000000430086 -619.837406222074 0.000000330729 -619.837406748205 -0.000000526130 -619.837406752709 -0.000000004504 -619.837406754739 -0.000000002030 -619.837406755064 -0.000000000325 -619.837406755074 -0.000000000010 -619.837406755079 -0.000000000005 -619.837406755 12 6.165260551583e+02 -3.394135185645e+03 1.180791507989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 -18.731905 -9.971870 -9.922940 -9.920024 -9.915136 -9.911686 -9.906133 -9.904602 -9.899492 -9.899393 -9.897691 -9.895370 -9.890507 -9.889767 -9.887246 -0.923669 -0.809175 -0.734540 -0.714756 -0.685830 -0.659403 -0.645779 -0.623609 -0.616705 -0.579667 -0.537835 -0.516907 -0.494089 -0.470746 -0.449591 -0.442873 -0.436756 -0.404119 -0.401927 -0.393897 -0.381847 -0.381228 -0.376551 -0.353623 -0.345937 -0.345331 -0.340538 -0.327029 -0.323408 -0.314437 -0.311607 -0.309513 -0.306883 -0.298030 -0.293069 -0.283114 -0.271173 -0.269498 -0.263252 -0.196024 -0.184377 -0.093846 -0.010652 0.040263 0.068937 0.083310 0.089890 0.096345 0.098490 0.105069 0.107764 0.114147 0.125244 0.128253 0.132538 0.134578 0.142030 0.147093 0.151480 0.155239 0.157568 0.169870 0.172143 0.174789 0.186154 0.190362 0.191817 0.197199 0.200669 0.209176 0.221516 0.224069 0.240310 0.242792 0.254375 0.257346 0.260223 0.270079 0.273865 0.278839 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0.00031 0.02613 0.03020 -0.01365 1 O 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13254 0.85918 0.97539 0.86773 1.34482 1.04414 0.97418 0.46649 0.23238 0.35393 1.17439 0.81405 0.72311 0.60259 0.89773 0.85414 0.84223 0.22416 0.04478 0.03179 1.17439 0.81390 0.72106 0.54732 0.84630 0.86100 0.85940 0.06266 -0.03661 -0.04247 1.17434 0.81403 0.72163 0.66004 0.89531 0.86910 0.85345 0.17928 0.08993 0.08742 1.17433 0.81413 0.72234 0.65297 0.84696 0.90784 0.89236 0.11422 0.27469 0.15105 1.17431 0.81420 0.72099 0.64470 0.86886 0.88075 0.90032 0.14398 0.15537 0.17036 1.17434 0.81421 0.72409 0.63642 0.86000 0.90061 0.87719 0.11979 0.21143 0.15451 1.17453 0.81374 0.75877 0.42886 0.92495 0.87903 0.71866 -0.13717 -0.22336 0.15191 1.17426 0.81423 0.72444 0.72022 0.91904 0.91118 0.87468 0.23258 0.22532 0.15741 1.17427 0.81422 0.72494 0.71290 0.92034 0.88165 0.89635 0.22623 0.19069 0.19510 1.17432 0.81395 0.74233 0.60337 0.91706 0.91465 0.80531 0.05320 0.17970 0.25758 1.17447 0.81392 0.76624 0.51849 0.92941 0.93545 0.71659 0.00533 0.08799 0.18969 1.17439 0.81403 0.75161 0.53835 0.90912 0.90651 0.79609 0.02010 0.14134 0.27075 1.17466 0.81395 0.79070 0.34489 0.92880 0.83936 0.68311 0.06558 0.02395 0.16355 1.17422 0.81426 0.72739 0.71668 0.89242 0.92373 0.91492 0.18770 0.22565 0.20969 0.51850 0.24278 0.51797 0.22190 0.51629 0.24205 0.51424 0.25668 0.51566 0.26226 0.51736 0.25900 0.51507 0.25474 0.51548 0.24760 0.51011 0.27359 0.51258 0.25969 0.51136 0.27863 0.51059 0.27524 0.51140 0.27071 0.51305 0.25793 0.51504 0.25351 0.51073 0.22911 0.51430 0.26464 0.50490 0.26379 0.50492 0.26364 0.50660 0.24130 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250780 -0.208972 0.193067 -0.344526 -0.550902 -0.473832 -0.472588 0.510073 -0.753359 -0.736702 -0.461461 -0.137578 -0.322305 0.171451 -0.786653 0.238716 0.260128 0.241661 0.229085 0.222084 0.223643 0.230188 0.236918 0.216304 0.227729 0.210009 0.214171 0.217890 0.229025 0.231447 0.260154 0.221062 0.231308 0.231446 0.252101 0.00000 1.42107103e+00 1.00444057e+00 -3.06123752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6120 2.5530 -0.7781 4.4911 -94.3164 -91.0214 -92.5640 -13.0419 4.2258 -0.4065 -1.6824 1.6125 0.0699 -13.0419 4.2258 -0.4065 9.4897 -4.7423 2.1900 12.9761 51.7988 -15.7104 -2.1348 -4.2426 -1.5258 -3.6157 -4729.9172 -940.4629 -459.2039 -180.2225 60.0505 -2.5813 5.2718 -10.0208 14.7841 -1006.8014 -885.5835 -243.6677 18.0957 5.5054 11.0512 0 -619.8374068 2.399E-9 9.988E-6 -1.2508489,1.1988464,0.0520025,-9.6963148,3.1417549,-0.3022107 C01 [X(C14H20O1)] 1.421071 1.0044406 -0.3061238 @ 0.000007566 -0.000041574 0.000014154 0.000000646 -0.000002520 -0.000005772 0.000001037 0.000014113 0.000014290 -0.000004382 0.000003250 -0.000015094 -0.000001672 -0.000005492 -0.000004975 -0.000001621 0.000000077 0.000014711 -0.000006164 0.000006661 0.000012249 -0.000001415 0.000004528 0.000002031 0.000004123 -0.000010118 0.000001829 -0.000004536 0.000001154 -0.000016293 0.000005087 0.000003075 0.000000223 -0.000006821 -0.000003460 0.000004083 -0.000004464 -0.000013099 -0.000006641 -0.000038484 0.000035628 -0.000000121 -0.000002392 -0.000031637 -0.000011394 -0.000000993 -0.000001824 0.000003054 0.000004144 -0.000001333 0.000006338 -0.000000985 0.000001796 -0.000001506 -0.000001063 0.000003415 0.000005477 0.000001669 0.000000316 0.000002036 0.000003019 -0.000002615 0.000004559 0.000003360 -0.000004271 0.000007402 0.000001782 -0.000000596 0.000006941 -0.000001984 -0.000002671 -0.000002796 -0.000000768 0.000002054 -0.000000654 0.000000482 -0.000000716 -0.000006063 -0.000003097 0.000000212 -0.000001457 0.000001072 0.000000518 -0.000002741 0.000001116 0.000005246 -0.000002151 0.000001690 -0.000003424 -0.000002119 -0.000001178 0.000007543 -0.000003009 0.000000635 0.000008444 -0.000009873 0.000014770 0.000024820 0.000003422 0.000012601 0.000014758 -0.000015416 0.000017220 -0.000012259 0.000005277 184.14919999999995 AuxInfo=1/0/N:15,9,10,12,13,11,7,6,5,14,4,2,8,3,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3,13.3,15.1/rA:35O1CCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s2;s4s6;s3s4;s3;s3;s8;s11;s12;s1s13;s14;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000066258 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,9,10,12,13,11,7,6,5,14,4,2,8,3,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3,13.3,15.1/rA:35O1CCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s2;s4s6;s3s4;s3;s3;s8;s11;s12;s1s13;s14;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26645.inp" -scrdir="/scratch/" chk=000066258-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 000066258 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000667 0.000098 0.043228 0.013109 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.919071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.9802103748 190 440 190 56 56 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 35 35 35 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 0 184.14919999999995 AuxInfo=1/0/N:15,9,10,12,13,11,7,6,5,14,4,2,8,3,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3,13.3,15.1/rA:35O1CCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s2;s4s6;s3s4;s3;s3;s8;s11;s12;s1s13;s14;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.429206 0.000000 6.754432 1.577332 0.000000 5.303328 2.287151 2.469548 0.000000 6.683276 1.558841 2.435378 1.560351 0.000000 7.415808 1.559583 2.579672 2.466867 2.394572 0.000000 6.015451 2.454003 3.002783 1.574640 2.412662 1.573755 0.000000 5.228934 2.405910 1.549234 1.523583 2.387015 2.946852 2.485994 0.000000 7.364590 2.629232 1.551015 3.641794 3.841716 3.039293 3.655079 2.579749 0.000000 7.370398 2.574025 1.558859 3.533724 3.109073 3.953346 4.422881 2.560209 2.514359 0.000000 4.338665 3.748309 2.593228 2.604327 3.675802 4.186278 3.510289 1.372819 3.166689 3.237096 0.000000 2.890054 4.872362 3.947964 3.139136 4.460538 5.100395 4.032550 2.501348 4.540922 4.578774 1.448944 0.000000 2.416913 6.173727 5.101248 4.515863 5.814498 6.399631 5.336564 3.772043 5.487272 5.569229 2.508151 1.376816 0.000000 1.272396 7.350273 6.431383 5.436920 6.799343 7.453407 6.200603 4.998273 6.882995 6.935942 3.863167 2.497882 1.482874 0.000000 2.440929 8.710367 7.659767 6.903880 8.240281 8.844378 7.644890 6.317991 7.961702 8.047069 5.067484 3.845068 2.560238 1.527592 0.000000 8.487644 1.103060 2.244149 3.341042 2.273941 2.246668 3.451547 3.395791 3.057525 2.742619 4.689685 5.888175 7.159835 8.377255 9.709650 0.000000 4.542595 3.340522 3.457536 1.099958 2.279316 3.449374 2.253940 2.232922 4.631125 4.337030 2.873560 2.888691 4.204560 4.874471 6.386673 4.349406 0.000000 6.784527 2.252665 2.730635 2.242044 1.102478 3.421444 3.433282 2.706599 4.266291 2.823364 3.810713 4.583720 5.857486 6.847227 8.234579 2.696391 2.694331 0.000000 7.226499 2.232082 3.446190 2.227958 1.104919 2.622098 2.651086 3.389253 4.741261 4.132800 4.658339 5.284843 6.651188 7.503767 8.989647 2.701380 2.690177 1.795390 0.000000 8.208932 2.195778 3.536347 3.189428 2.791223 1.105250 2.222870 3.943133 4.028107 4.752594 5.221807 6.057618 7.383578 8.359870 9.789595 2.507029 4.040332 3.819347 2.576218 0.000000 7.816670 2.235616 2.812230 3.275899 3.386376 1.102451 2.244376 3.367167 2.659742 4.239395 4.429716 5.424120 6.618938 7.736425 9.040641 2.732091 4.271942 4.340610 3.714499 1.775862 0.000000 5.623004 3.220067 3.347170 2.232612 3.380094 2.247544 1.103592 2.669425 3.618210 4.848842 3.334779 3.728371 4.895145 5.733446 7.105041 4.229895 2.745814 4.320198 3.739646 3.005590 2.433220 0.000000 6.252779 3.220499 4.022666 2.206707 2.854324 2.230613 1.105058 3.447091 4.736667 5.361351 4.416622 4.697733 5.979864 6.644210 8.126219 4.100032 2.491791 3.876247 2.666267 2.375047 2.974998 1.783923 0.000000 8.459813 2.856899 2.196823 4.420037 4.292815 3.314010 4.309137 3.529251 1.106516 2.815156 4.233897 5.628268 6.578893 7.984041 9.048583 2.882164 5.473117 4.696978 5.087038 4.109407 2.810046 4.391225 5.321688 0.000000 7.149962 2.958896 2.219454 3.631898 4.120070 2.776442 3.238013 2.784671 1.103170 3.498329 3.308603 4.494733 5.431449 6.735380 7.830849 3.548316 4.581519 4.760041 4.899147 3.780041 2.147042 2.943041 4.287675 1.792050 0.000000 7.230966 3.578047 2.197181 4.266131 4.610319 4.084645 4.480861 2.929231 1.105675 2.684515 3.045496 4.405974 5.120977 6.573910 7.492090 4.001608 5.132884 4.865924 5.599922 5.107042 3.708715 4.302500 5.584642 1.785625 1.780109 0.000000 8.456747 2.888058 2.197613 4.388795 3.730728 4.265451 5.060147 3.518838 2.717463 1.106564 4.251650 5.636389 6.603615 7.998200 9.074580 2.637960 5.279120 3.491590 4.627575 4.939587 4.418734 5.516588 5.983589 2.562659 3.778738 2.942146 0.000000 7.085319 3.537302 2.205093 4.082046 3.975122 4.774192 5.047421 2.822795 2.779397 1.105284 3.003962 4.308919 5.074082 6.485266 7.445738 3.812677 4.755303 3.632819 5.050098 5.673850 4.949441 5.289506 6.037945 3.228064 3.758529 2.489264 1.789990 0.000000 7.317745 2.780888 2.226806 3.468426 2.787510 4.275650 4.607252 2.834602 3.501286 1.103460 3.568187 4.715687 5.749716 7.002784 8.166621 2.917312 4.104410 2.141583 3.738305 4.941865 4.800287 5.200693 5.401864 3.812952 4.392038 3.737283 1.790066 1.782154 0.000000 4.946691 4.236033 2.802988 3.569701 4.439334 4.784827 4.363068 2.130262 2.985862 3.153792 1.100655 2.177638 2.738755 4.215588 5.164894 5.037839 3.950710 4.483214 5.487896 5.863921 4.841159 4.110915 5.351085 4.009259 3.280044 2.489009 4.059774 2.599108 3.698165 0.000000 2.520894 4.908688 4.315326 2.824254 4.230210 4.988138 3.697021 2.767654 5.089755 5.068212 2.200788 1.099622 2.106151 2.653338 4.162732 5.968114 2.238570 4.429587 4.873099 5.820516 5.463610 3.490647 4.131212 6.147098 4.953526 5.158668 6.134537 4.995981 5.048181 3.147232 0.000000 3.369404 6.523227 5.255281 5.167373 6.361952 6.844902 5.965356 4.149094 5.429547 5.565462 2.780090 2.154865 1.099008 2.218788 2.704915 7.435680 5.029737 6.352196 7.291127 7.888507 6.940434 5.484088 6.728642 6.481520 5.455679 4.855377 6.526617 4.889083 5.872583 2.553759 3.097288 0.000000 3.167470 8.901949 7.778899 7.228573 8.611624 8.942880 7.806427 6.524444 7.863675 8.246371 5.233063 4.153307 2.841770 2.178158 1.106938 9.896885 6.837138 8.693494 9.398030 9.924810 9.004745 7.140813 8.350497 8.934264 7.653061 7.327114 9.219646 7.606212 8.507489 5.189738 4.608029 2.718226 0.000000 3.168682 8.916050 7.772604 7.230355 8.443671 9.231499 8.131436 6.518268 8.115624 7.945351 5.226997 4.148762 2.839493 2.178137 1.106915 9.855469 6.752027 8.302803 9.255501 10.203179 9.449595 7.677597 8.683124 9.170956 8.128130 7.554517 8.953880 7.243923 8.024117 5.183933 4.604271 2.716760 1.780316 0.000000 2.561519 9.516984 8.563950 7.579550 8.938487 9.583004 8.287964 7.157410 8.926522 8.991237 5.976463 4.656322 3.487305 2.167138 1.100719 10.541057 6.947464 8.943336 9.605932 10.476211 9.825770 7.753969 8.653149 10.023504 8.748419 8.514301 10.041328 8.438951 9.045349 6.177320 4.765578 3.779347 1.800889 1.801029 0.000000 C14H20O 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 0 184.14919999999995 AuxInfo=1/0/N:15,9,10,12,13,11,7,6,5,14,4,2,8,3,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3,13.3,15.1/rA:35O1CCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s2;s4s6;s3s4;s3;s3;s8;s11;s12;s1s13;s14;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2091817 0.2697322 0.2460396 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= 8515 NPrTT= 42570 LenC2= 7771 LenP2D= 25843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.19D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.486102800710 -619.608098583087 -0.121995782377 -619.706619142145 -0.098520559058 -617.218680970127 2.487938172018 -619.572553406248 -2.353872436121 -619.807105186646 -0.234551780398 -619.826643141326 -0.019537954680 -619.836675166862 -0.010032025536 -619.837196466286 -0.000521299424 -619.837204758132 -0.000008291847 -619.837213542157 -0.000008784024 -619.837340794017 -0.000127251860 -619.837341347797 -0.000000553780 -619.837341194160 0.000000153637 -619.837341378450 -0.000000184291 -619.837341388209 -0.000000009759 -619.837341388411 -0.000000000202 -619.837341388603 -0.000000000192 -619.837341388590 0.000000000014 -619.837341388598 -0.000000000009 -619.837341389 20 6.165263599191e+02 -3.394135517262e+03 1.180791605580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243325. IVT= 129900 IEndB= 129900 NGot= 4160749568 MDV= 3995990084 LenX= 3995990084 LenY= 3995953543 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123642. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 8.01D+02 2.62D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 2.63D+02 2.78D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 7.72D-01 9.72D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 3.00D-04 1.63D-03. 51 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 2.69D-08 3.07D-05. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 1.14D-12 1.12D-07. 1 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 4.40D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.293 3.338 143.545 3.657 4.006 110.958 482.130 2.519 257.049 11.913 16.054 182.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1499.200S 2017-05-31T00:31:26.000+02:00 -18.73190 -9.97187 -9.92294 -9.92002 -9.91513 -9.91169 -9.90612 -9.90460 -9.89949 -9.89939 -9.89769 -9.89536 -9.89050 -9.88977 -9.88724 -0.92367 -0.80917 -0.73454 -0.71476 -0.68583 -0.65940 -0.64578 -0.62361 -0.61671 -0.57967 -0.53783 -0.51691 -0.49409 -0.47074 -0.44959 -0.44287 -0.43675 -0.40412 -0.40192 -0.39390 -0.38185 -0.38123 -0.37655 -0.35362 -0.34593 -0.34533 -0.34054 -0.32703 -0.32341 -0.31444 -0.31161 -0.30951 -0.30688 -0.29803 -0.29307 -0.28311 -0.27117 -0.26950 -0.26325 -0.19602 -0.18438 -0.09384 -0.01065 0.04027 0.06894 0.08332 0.08989 0.09635 0.09850 0.10507 0.10776 0.11415 0.12524 0.12825 0.13253 0.13458 0.14203 0.14709 0.15148 0.15524 0.15757 0.16987 0.17214 0.17479 0.18615 0.19036 0.19182 0.19720 0.20067 0.20918 0.22152 0.22407 0.24031 0.24279 0.25437 0.25735 0.26022 0.27009 0.27387 0.27884 0.28224 0.28650 0.30598 0.30619 0.31314 0.31827 0.32500 0.33466 0.35510 0.35733 0.36131 0.36949 0.37240 0.38205 0.39489 0.40252 0.40969 0.41368 0.41453 0.42856 0.44115 0.44790 0.45937 0.46977 0.48806 0.49443 0.50523 0.50901 0.51837 0.52268 0.54572 0.54718 0.56971 0.57580 0.58117 0.61646 0.62241 0.65682 0.66720 0.70867 0.75754 0.76335 0.76622 0.79719 0.82201 0.85814 0.88432 0.90433 0.93007 0.93735 0.94728 0.95771 0.97101 1.00143 1.01049 1.03556 1.04408 1.05727 1.08364 1.08917 1.09766 1.10392 1.11434 1.14048 1.15084 1.16806 1.18169 1.18951 1.22603 1.24350 1.26075 1.27403 1.29836 1.31995 1.35573 1.36454 1.42921 1.44943 1.47701 1.65454 22.36866 22.46847 22.52241 22.56732 22.58856 22.62251 22.62703 22.64350 22.65138 22.66747 22.68030 22.71711 22.74013 22.79267 41.55125 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250783 -0.208906 0.193079 -0.344485 -0.550872 -0.473692 -0.472745 0.510025 -0.753417 -0.736651 -0.461372 -0.137527 -0.322330 0.171464 -0.786662 0.238682 0.260144 0.241651 0.229082 0.222045 0.223572 0.230214 0.236941 0.216300 0.227702 0.210017 0.214150 0.217884 0.229020 0.231433 0.260123 0.221062 0.231309 0.231443 0.252099 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 O C C C C C C C C C C C C C C -0.250783 0.029776 0.193079 -0.084341 -0.080139 -0.028076 -0.005589 0.510025 -0.099398 -0.075597 -0.229939 0.122596 -0.101268 0.171464 -0.071811 0.00000 -1.40379291e+00 1.04283947e+00 2.53666090e-01 2.61292756e+02 3.33764159e+00 1.43544942e+02 3.65713584e+00 4.00610043e+00 1.10957886e+02 -15.9302 -10.4540 -0.0003 0.0001 0.0007 4.9313 37.9444 49.0623 63.2454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4745 48.9924 63.1977 81.8713 90.6791 156.7203 167.6798 197.7292 214.7700 217.6997 236.0072 251.8005 298.8582 327.4446 341.1190 372.4352 401.8738 432.5321 460.2064 495.6908 533.2937 574.3454 601.6385 637.7648 693.5731 736.3837 773.1702 812.2519 822.9799 844.0333 876.4321 881.7105 909.8779 912.8286 925.8909 932.3340 943.3184 949.0189 956.8101 967.3959 998.3813 999.4682 1012.1664 1025.2901 1036.4519 1052.8395 1100.9220 1125.7219 1142.5262 1154.2221 1159.6436 1177.3723 1197.8033 1211.8290 1218.7359 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