Gaussian 09 GINC-KIMIK2026 CBGUSER 000145281 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.17749999999995 0 1 AuxInfo=1/0/N:13,14,10,11,12,8,5,6,9,7,4,2,3,1/E:(1,2)(12,13)/CRV:12.1,13.1/rA:31SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s4s6s8;s5;s6s10;s1s8;s7;s7;s5;s6;s8;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16937.inp" -scrdir="/scratch/" chk=000145281.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000145281 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 16 16 14 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 31.9720718 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 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 2 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 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 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 14 2 3 4 12 9 25 7 8 10 15 7 9 11 16 13 14 9 12 17 18 11 19 20 21 22 23 24 26 27 28 29 30 31 1.4431 1.4481 1.7135 1.7659 1.4721 1.0193 1.5794 1.561 1.5519 1.0943 1.5768 1.5667 1.55 1.0938 1.5325 1.5304 1.5871 1.5249 1.1131 1.116 1.5526 1.1013 1.1007 1.0999 1.1043 1.1097 1.1074 1.0966 1.0966 1.0931 1.0956 1.0953 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 13 5 5 5 9 9 12 4 4 4 6 6 8 5 5 5 11 11 19 6 6 6 10 10 21 1 1 1 8 8 23 7 7 7 26 26 27 7 7 7 29 29 30 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 12 4 12 12 9 25 25 8 10 15 10 15 15 9 11 16 11 16 16 6 13 14 13 14 14 9 12 17 12 17 17 6 8 18 8 18 18 11 19 20 19 20 20 10 21 22 21 22 22 8 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 118.4828 110.5099 109.816 107.2332 110.568 98.3259 112.5368 122.0812 115.6716 101.6975 101.8567 115.3433 109.3745 113.3608 113.9685 101.2574 102.1814 115.8571 109.0712 113.2799 113.9311 92.4775 114.5212 114.0449 114.6182 114.0436 106.9545 102.6301 116.1322 108.6648 111.257 109.2189 108.6771 114.4229 109.5189 110.1778 102.9496 109.1174 110.4324 103.5603 113.0466 111.0811 111.5614 111.7946 105.9533 103.5415 111.294 112.2819 111.9932 111.8291 106.0548 107.7444 111.7888 111.5761 110.9137 110.9576 103.8935 110.8141 110.7157 114.2272 107.2373 106.6585 106.8389 111.0943 113.2616 111.0045 106.8452 107.6903 106.6482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 1 1 1 25 25 25 8 8 8 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 8 8 8 15 15 15 9 9 9 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 9 9 9 16 16 16 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 13 13 13 5 5 5 12 12 12 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 9 25 9 25 9 25 8 23 24 8 23 24 8 23 24 6 8 18 6 8 18 6 13 14 6 13 14 6 13 14 9 12 17 9 12 17 9 12 17 11 19 20 11 19 20 11 19 20 5 13 14 5 13 14 5 13 14 4 8 18 4 8 18 4 8 18 10 21 22 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 6 18 4 6 18 4 6 18 1 23 24 1 23 24 1 23 24 6 21 22 6 21 22 6 21 22 -108.4189 107.124 121.1044 -23.3526 6.45 -138.007 107.8031 -14.3068 -130.1656 -119.6156 118.2745 2.4157 -7.6087 -129.7187 114.4225 111.8907 -3.0764 -124.7363 -101.2356 143.7972 22.1373 -57.4974 61.0596 -175.2638 55.4341 173.9911 -62.3322 179.402 -62.041 61.6356 36.5168 158.1027 -79.0626 -70.6544 50.9316 173.7663 160.9593 -77.4547 45.3799 -36.1699 -157.063 83.9823 70.8934 -49.9996 -168.9543 -161.0585 78.0485 -40.9062 57.3227 -61.1526 175.0902 -55.2462 -173.7216 62.5212 -179.702 61.8227 -61.9345 -155.6245 -36.8772 80.434 -48.3796 70.3676 -172.3212 79.6436 -161.6092 -44.298 35.4653 -85.0191 156.264 -71.1499 168.3658 49.6489 161.1932 40.7089 -78.008 70.1956 -170.9428 -50.2927 175.3423 -65.796 54.854 -57.1963 61.6654 -177.6846 -66.4657 53.7932 173.7331 -170.9957 -50.7367 69.2032 61.2059 -178.5352 -58.5953 122.3263 0.2101 -116.167 -2.5278 -124.644 118.979 -122.4952 115.3886 -0.9885 -110.1698 12.4796 127.4169 6.7139 129.3633 -115.6993 127.0019 -110.3487 4.5887 0.4856 120.4941 -120.6191 122.3771 -117.6144 1.2724 -119.1796 0.8289 119.7158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 36929 LenC2= 7146 LenP2D= 24383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.26D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00297 0.00357 0.00487 0.00858 0.01156 0.02184 0.02463 0.02724 0.02901 0.03058 0.03450 0.03783 0.03944 0.04194 0.04526 0.04772 0.04794 0.04872 0.05035 0.05121 0.05129 0.05280 0.05413 0.05618 0.05652 0.05770 0.05886 0.06130 0.06586 0.06718 0.06774 0.07022 0.07227 0.07661 0.07892 0.08095 0.08521 0.08956 0.09499 0.10604 0.11163 0.11292 0.12037 0.12602 0.12678 0.15066 0.15916 0.16007 0.16012 0.16040 0.16059 0.16249 0.16491 0.19905 0.20931 0.21884 0.23085 0.23744 0.24272 0.25841 0.26250 0.27334 0.27707 0.29289 0.29511 0.29874 0.32145 0.32414 0.32668 0.32895 0.33261 0.33621 0.33664 0.33775 0.34064 0.34092 0.34157 0.34196 0.34298 0.34374 0.34385 0.34780 0.36068 0.45224 0.55159 0.97287 RFO step: Lambda=-5.82365431D-07. 1 2 0.00097706 0.00000084 0.00000338 0.00000329 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 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.06176 3.07853 3.55576 3.73401 2.78684 1.95489 2.98163 2.95069 2.94640 2.08657 2.97385 2.95541 2.93412 2.08413 2.93294 2.92508 3.07500 2.87282 2.08515 2.08931 2.97268 2.08583 2.08539 2.08442 2.08233 2.07687 2.07865 2.09090 2.09028 2.08495 2.09124 2.08049 2.09038 2.08037 1.93425 1.91050 1.88460 1.96736 1.63507 1.94652 1.81258 2.00357 1.77858 1.79072 2.00746 1.90457 1.96719 1.99548 1.78729 1.80113 2.01769 1.88739 1.95523 1.99647 1.61553 2.00812 1.98497 2.00640 1.98688 1.86031 1.77945 2.04174 1.91864 1.97897 1.86627 1.87158 1.99636 1.97619 1.88583 1.78129 1.92452 1.89675 1.80169 1.97762 1.93050 1.94146 1.95604 1.85898 1.79674 1.93855 1.94193 1.95337 1.95831 1.87592 1.86494 1.80743 1.77560 2.02512 1.99929 1.95852 1.92343 1.91869 2.00073 1.87307 1.87321 1.86964 1.92377 1.98032 1.92232 1.88020 1.87553 1.87803 -1.81115 2.30489 2.16416 -0.00299 0.15130 -2.01585 1.79376 -0.35313 -2.38769 -2.13071 2.00558 -0.02898 -0.18919 -2.33607 1.91255 1.95951 -0.07152 -2.17325 -2.26837 1.98378 -0.11796 -1.01594 1.06373 -3.06657 0.95572 3.03539 -1.09491 3.13332 -1.07020 1.08269 0.65966 2.82859 -1.31544 -1.22537 0.94356 3.08272 2.82097 -1.29328 0.84587 -0.62084 -2.72272 1.47452 1.25596 -0.84592 -2.93187 -2.80630 1.37500 -0.71094 1.00036 -1.08074 3.04937 -0.95914 -3.04025 1.08987 3.13119 1.05009 -1.10298 -2.76227 -0.62149 1.39152 -0.86780 1.27297 -2.99721 1.34810 -2.79432 -0.78131 0.61713 -1.47618 2.71792 -1.26780 2.92207 0.83298 2.82358 0.73027 -1.35882 1.17409 -3.04800 -0.94107 3.02041 -1.20169 0.90525 -1.04370 1.01739 3.12432 -1.20355 0.90670 3.01309 -3.02461 -0.91437 1.19203 1.02795 3.13819 -1.03860 2.13015 -0.02430 -2.05751 -0.08023 -2.23468 2.01529 -2.13923 1.98951 -0.04371 -1.88358 0.12128 2.44763 0.18041 2.18527 -1.77156 2.23632 -2.04200 0.28435 0.00424 2.08730 -2.08525 2.13065 -2.06948 0.04116 -2.07351 0.00954 2.12018 0.00028 0.00012 -0.00011 -0.00010 0.00014 0.00004 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00001 0.00005 -0.00001 0.00004 0.00003 -0.00005 -0.00005 -0.00005 0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00004 0.00002 0.00003 0.00007 -0.00007 0.00000 0.00000 -0.00009 0.00007 -0.00004 0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00007 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00001 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0.00028 0.00005 0.00005 -0.00002 0.00046 0.00046 0.00040 0.00085 0.00070 0.00066 0.00101 0.00087 0.00082 0.00110 0.00096 0.00091 0.00162 0.00161 0.00171 0.00190 0.00189 0.00198 0.00178 0.00177 0.00187 -0.00035 0.00003 -0.00039 0.00018 0.00056 0.00014 -0.00003 0.00034 -0.00007 -0.00022 -0.00029 -0.00091 -0.00070 -0.00077 -0.00139 -0.00051 -0.00057 -0.00119 -0.00028 -0.00016 -0.00016 -0.00025 -0.00013 -0.00014 -0.00012 0.00000 -0.00001 0.00051 0.00032 0.00085 -0.00030 0.00053 0.00023 0.00007 -0.00021 0.00010 0.00001 -0.00008 0.00024 -0.00002 0.00000 0.00001 -0.00003 0.00040 -0.00018 -0.00008 -0.00014 -0.00016 0.00007 -0.00001 0.00007 0.00000 0.00006 -0.00002 0.00005 0.00006 -0.00003 0.00007 0.00000 0.00004 0.00049 -0.00038 0.00027 0.00000 -0.00086 0.00045 -0.00072 -0.00154 -0.00147 0.00058 0.00008 0.00000 -0.00059 0.00004 -0.00008 0.00041 -0.00013 0.00006 -0.00028 -0.00025 0.00020 -0.00012 0.00053 -0.00033 0.00011 0.00010 -0.00024 -0.00016 -0.00035 0.00027 0.00001 -0.00008 0.00032 -0.00051 0.00037 -0.00021 -0.00007 0.00036 0.00011 -0.00004 -0.00003 -0.00017 0.00019 0.00010 -0.00005 0.00000 0.00012 -0.00013 -0.00006 0.00014 -0.00007 0.00008 -0.00003 0.00009 -0.00043 0.00060 -0.00027 0.00027 -0.00016 0.00019 -0.00015 -0.00009 -0.00009 -0.00004 -0.00002 0.00021 0.00002 -0.00011 -0.00006 -0.00122 0.00196 -0.00156 0.00162 -0.00081 0.00236 0.00056 0.00104 0.00132 0.00072 0.00120 0.00147 0.00073 0.00121 0.00148 0.00043 0.00062 0.00039 -0.00310 -0.00292 -0.00314 0.00034 0.00057 0.00039 -0.00007 0.00015 -0.00002 -0.00011 0.00011 -0.00006 -0.00014 -0.00046 -0.00007 -0.00028 -0.00060 -0.00022 0.00026 -0.00006 0.00033 0.00046 0.00027 0.00047 0.00094 0.00075 0.00096 0.00045 0.00026 0.00046 -0.00053 -0.00110 -0.00094 -0.00033 -0.00090 -0.00074 -0.00052 -0.00109 -0.00093 0.00009 0.00022 0.00045 0.00002 0.00015 0.00039 -0.00011 0.00001 0.00025 0.00067 0.00068 0.00077 0.00037 0.00037 0.00047 0.00078 0.00078 0.00088 0.00021 0.00009 -0.00002 0.00045 0.00033 0.00022 0.00047 0.00034 0.00024 0.00174 0.00172 0.00178 0.00202 0.00200 0.00206 0.00200 0.00198 0.00204 -0.00051 -0.00005 -0.00047 0.00003 0.00050 0.00007 -0.00031 0.00015 -0.00027 -0.00009 -0.00032 -0.00056 -0.00057 -0.00080 -0.00103 -0.00045 -0.00069 -0.00092 -0.00066 -0.00054 -0.00058 -0.00062 -0.00050 -0.00054 -0.00049 -0.00037 -0.00040 3.06227 3.07885 3.55662 3.73371 2.78737 1.95512 2.98170 2.95048 2.94650 2.08658 2.97377 2.95565 2.93409 2.08414 2.93295 2.92504 3.07540 2.87264 2.08507 2.08917 2.97252 2.08590 2.08538 2.08449 2.08233 2.07693 2.07863 2.09095 2.09034 2.08492 2.09131 2.08050 2.09042 2.08086 1.93387 1.91077 1.88460 1.96650 1.63552 1.94580 1.81104 2.00211 1.77917 1.79080 2.00746 1.90399 1.96723 1.99540 1.78771 1.80101 2.01775 1.88711 1.95497 1.99667 1.61541 2.00864 1.98464 2.00651 1.98697 1.86007 1.77929 2.04139 1.91891 1.97898 1.86619 1.87189 1.99584 1.97656 1.88562 1.78122 1.92488 1.89685 1.80165 1.97759 1.93033 1.94165 1.95614 1.85893 1.79674 1.93867 1.94179 1.95332 1.95845 1.87585 1.86502 1.80740 1.77570 2.02469 1.99990 1.95825 1.92370 1.91852 2.00092 1.87292 1.87313 1.86956 1.92373 1.98030 1.92252 1.88022 1.87542 1.87798 -1.81236 2.30685 2.16260 -0.00137 0.15049 -2.01348 1.79432 -0.35209 -2.38638 -2.13000 2.00678 -0.02751 -0.18846 -2.33487 1.91403 1.95995 -0.07090 -2.17286 -2.27148 1.98086 -0.12110 -1.01560 1.06429 -3.06618 0.95565 3.03554 -1.09494 3.13321 -1.07009 1.08262 0.65952 2.82813 -1.31551 -1.22565 0.94296 3.08250 2.82123 -1.29334 0.84620 -0.62038 -2.72245 1.47499 1.25690 -0.84517 -2.93091 -2.80585 1.37526 -0.71048 0.99983 -1.08184 3.04843 -0.95947 -3.04114 1.08913 3.13067 1.04900 -1.10391 -2.76218 -0.62128 1.39197 -0.86778 1.27312 -2.99682 1.34798 -2.79430 -0.78106 0.61780 -1.47550 2.71870 -1.26744 2.92244 0.83345 2.82436 0.73105 -1.35793 1.17431 -3.04791 -0.94109 3.02086 -1.20135 0.90547 -1.04324 1.01773 3.12455 -1.20180 0.90841 3.01487 -3.02258 -0.91237 1.19409 1.02995 3.14017 -1.03656 2.12964 -0.02434 -2.05798 -0.08020 -2.23418 2.01536 -2.13954 1.98966 -0.04398 -1.88367 0.12095 2.44708 0.17984 2.18447 -1.77260 2.23587 -2.04269 0.28343 0.00358 2.08676 -2.08582 2.13003 -2.06998 0.04062 -2.07400 0.00917 2.11978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000035 0.003815 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.417120e-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 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 14 2 3 4 12 9 25 7 8 10 15 7 9 11 16 13 14 9 12 17 18 11 19 20 21 22 23 24 26 27 28 29 30 31 1.6202 1.6291 1.8816 1.976 1.4747 1.0345 1.5778 1.5614 1.5592 1.1042 1.5737 1.5639 1.5527 1.1029 1.552 1.5479 1.6272 1.5202 1.1034 1.1056 1.5731 1.1038 1.1035 1.103 1.1019 1.099 1.1 1.1065 1.1061 1.1033 1.1066 1.1009 1.1062 -DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 9 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 13 5 5 5 9 9 12 4 4 4 6 6 8 5 5 5 11 11 19 6 6 6 10 10 21 1 1 1 8 8 23 7 7 7 26 26 27 7 7 7 29 29 30 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 12 4 12 12 9 25 25 8 10 15 10 15 15 9 11 16 11 16 16 6 13 14 13 14 14 9 12 17 12 17 17 6 8 18 8 18 18 11 19 20 19 20 20 10 21 22 21 22 22 8 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 119.1965 110.8243 109.4635 107.9798 112.7213 93.6826 111.5275 103.8531 114.7963 101.9054 102.6009 115.0189 109.1241 112.7118 114.3323 102.4043 103.1974 115.605 108.1392 112.0263 114.3893 92.5633 115.0567 113.7304 114.9585 113.8396 106.5879 101.9551 116.983 109.9298 113.3865 106.9292 107.2336 114.3828 113.2272 108.0499 102.0602 110.2667 108.6757 103.2294 113.3095 110.6096 111.2372 112.0729 106.5118 102.9454 111.0709 111.2642 111.9201 112.2031 107.4823 106.8534 103.5582 101.7346 116.031 114.5511 112.2151 110.2044 109.9326 114.6332 107.3192 107.3272 107.1227 110.224 113.464 110.1407 107.7276 107.46 107.6033 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 1 1 1 25 25 25 8 8 8 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 8 8 8 15 15 15 9 9 9 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 9 9 9 16 16 16 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 13 13 13 5 5 5 12 12 12 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 9 25 9 25 9 25 8 23 24 8 23 24 8 23 24 6 8 18 6 8 18 6 13 14 6 13 14 6 13 14 9 12 17 9 12 17 9 12 17 11 19 20 11 19 20 11 19 20 5 13 14 5 13 14 5 13 14 4 8 18 4 8 18 4 8 18 10 21 22 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 6 18 4 6 18 4 6 18 1 23 24 1 23 24 1 23 24 6 21 22 6 21 22 6 21 -103.771 132.0606 123.9974 -0.1711 8.6689 -115.4996 102.7747 -20.2329 -136.8047 -122.0809 114.9115 -1.6603 -10.8396 -133.8472 109.5811 112.2719 -4.0975 -124.5183 -129.9683 113.6623 -6.7585 -58.2092 60.9472 -175.7015 54.7585 173.9148 -62.7338 179.5257 -61.318 62.0334 37.7957 162.0663 -75.3693 -70.2083 54.0623 176.6267 161.6297 -74.0997 48.4647 -35.5714 -156.0002 84.4838 71.9612 -48.4676 -167.9836 -160.7893 78.7819 -40.7341 57.3164 -61.9219 174.716 -54.9549 -174.1932 62.4447 179.4041 60.1658 -63.1962 -158.2662 -35.6089 79.728 -49.7215 72.9358 -171.7273 77.2402 -160.1025 -44.7656 35.359 -84.5787 155.7254 -72.6399 167.4223 47.7265 161.7793 41.8415 -77.8544 67.2707 -174.6376 -53.9193 173.0568 -68.8515 51.8668 -59.7999 58.2919 179.0102 -68.9581 51.9499 172.6374 -173.2973 -52.3893 68.2982 58.8973 179.8053 -59.5072 122.0488 -1.3921 -117.8867 -4.5969 -128.0378 115.4676 -122.5688 113.9903 -2.5043 -107.9214 6.9487 140.239 10.3365 125.2066 -101.5031 128.1317 -116.9982 16.2921 0.2432 119.5934 -119.476 122.0774 -118.5724 2.3582 -118.8035 0.5466 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.17749999999995 AuxInfo=1/0/N:13,14,10,11,12,8,5,6,9,7,4,2,3,1/E:(1,2)(12,13)/CRV:12.1,13.1/rA:31SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s4s6s8;s5;s6s10;s1s8;s7;s7;s5;s6;s8;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443150 0.000000 1.448081 2.484522 0.000000 1.713538 2.598412 2.550177 0.000000 3.739592 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0.000000 4.593061 5.044607 5.813678 2.988665 3.332712 1.102876 2.278808 3.465270 2.226199 3.443346 2.245291 4.654151 2.982428 2.980671 4.338560 0.000000 3.606176 4.748746 4.473531 3.300388 2.197766 3.153278 2.787820 1.103412 2.216084 3.505929 3.976623 2.126629 2.704353 4.246877 2.510017 3.994669 0.000000 3.541615 4.727728 4.317717 2.099435 3.199819 2.205942 2.844372 2.241073 1.105618 3.988480 3.491135 3.313829 2.786833 4.300264 4.062586 2.487435 2.303027 0.000000 3.105964 2.649109 4.685966 3.571357 2.238593 3.222975 3.424427 2.740131 3.350288 1.103776 2.225036 2.643086 4.767485 4.065552 2.765817 4.229501 3.766109 4.414830 0.000000 4.706785 4.298488 6.316947 4.651860 2.204567 3.206533 2.895617 3.503095 4.007875 1.103543 2.235412 4.007776 4.356658 2.840599 2.505297 4.083931 4.354429 4.953418 1.768759 0.000000 4.691266 4.324737 6.239850 3.877644 3.219969 2.204293 2.904840 4.025683 3.491269 2.233101 1.103027 4.790652 4.362823 2.855541 4.090165 2.512017 4.936760 4.347277 2.966353 2.399566 0.000000 3.067804 2.704796 4.563594 2.454939 3.220793 2.205900 3.407909 3.349078 2.675775 2.235815 1.101921 3.698490 4.739674 4.065327 4.233196 2.725163 4.388152 3.683191 2.389689 2.992709 1.777968 0.000000 2.475978 2.846828 3.598304 3.604221 2.744616 4.169603 4.210038 2.232808 3.452655 2.832845 3.850722 1.099032 5.029796 5.306771 2.938545 5.226531 2.908118 4.266890 2.157589 3.607553 4.834975 3.858846 0.000000 2.449168 3.660244 2.860982 3.380259 3.505827 4.525927 4.646136 2.216002 3.272421 4.125149 4.759782 1.099976 4.971062 6.038833 3.761424 5.440880 2.323094 3.671220 3.715328 5.056895 5.846046 4.703396 1.825365 0.000000 2.354317 3.557914 2.688049 1.034485 4.447563 3.339708 4.545715 3.278617 2.127120 4.596014 3.892087 3.419495 4.948336 5.903001 5.406961 3.558384 3.743357 2.256990 4.570233 5.674112 4.804306 3.404468 4.325875 3.703427 0.000000 6.249471 7.028995 7.367807 5.377957 2.957496 3.578509 2.195282 3.493004 3.905244 4.322784 4.636928 4.907688 1.106454 2.715685 2.887517 4.012817 3.078698 3.762701 5.181670 4.597834 5.050932 5.555176 5.333760 5.341700 5.910324 0.000000 6.257227 7.052522 7.340021 4.916281 3.581922 2.961573 2.191551 3.900399 3.530464 4.632333 4.320506 5.418386 1.106128 2.698566 4.009386 2.894518 3.688173 3.174962 5.575190 5.032468 4.598446 5.155533 6.023165 5.927937 5.326027 1.782258 0.000000 5.124348 6.184691 6.027809 4.058814 2.922926 2.904303 2.248022 2.638466 2.647030 4.274838 4.265710 4.065172 1.103310 3.493248 3.311282 3.274610 2.093120 2.162203 4.967941 4.934514 4.929370 4.923665 4.808252 4.365056 4.386946 1.780081 1.777479 0.000000 6.677304 6.895408 8.126711 5.919498 2.944287 3.564564 2.192007 4.297449 4.629957 3.523944 3.904243 5.558286 2.707149 1.106637 2.873360 4.008841 4.490425 4.980992 4.559075 3.219858 3.838070 5.001599 5.604083 6.348773 6.727419 2.465527 3.022260 3.749105 0.000000 5.978550 5.871070 7.542594 5.215556 2.859867 2.862515 2.228256 4.231194 4.232845 2.608402 2.618436 5.318754 3.484036 1.100949 3.248089 3.271948 4.821123 4.861720 3.670029 2.197841 2.221425 3.687335 5.284268 6.296625 6.124948 3.745461 3.732375 4.408465 1.782888 0.000000 6.665741 6.902135 8.080601 5.485690 3.565532 2.936543 2.190601 4.621887 4.304000 3.891408 3.515006 5.998349 2.710917 1.106182 3.997313 2.883262 4.916679 4.539347 4.992017 3.815325 3.218414 4.541730 6.249750 6.832666 6.201468 3.051618 2.451352 3.743483 1.784058 1.781107 0.000000 1.3625473 0.4356780 0.4080721 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 36929 LenC2= 7116 LenP2D= 24108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.30D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -992.827894728044 -992.848572209607 -0.020677481562 -993.262934010661 -0.414361801054 -993.286937394319 -0.024003383658 -993.410658818023 -0.123721423704 -993.415904557921 -0.005245739898 -993.417979443579 -0.002074885658 -993.418202463317 -0.000223019738 -993.418211118758 -0.000008655441 -993.418521469262 -0.000310350504 -993.418521909237 -0.000000439975 -993.418522060868 -0.000000151631 -993.418522181273 -0.000000120405 -993.418522222263 -0.000000040989 -993.418522223396 -0.000000001133 -993.418522223463 -0.000000000067 -993.418522223487 -0.000000000024 -993.418522223480 0.000000000006 -993.418522223 18 9.910123579383e+02 -4.696773167778e+03 1.530340449324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21713962e+00 1.02654220e+00 2.94967179e-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 16 8 8 7 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 0.093174773 0.054956282 -0.007321187 -0.023651333 -0.189729102 0.009490885 -0.155998434 0.107573164 -0.015314148 0.046107459 0.017665350 -0.017405228 0.001952138 -0.001400785 -0.006589987 0.002004288 0.000333735 0.008232770 -0.005400608 -0.000978586 -0.000246226 0.013200469 0.008151197 0.005164346 0.007630982 -0.002458779 -0.011331755 -0.001762655 -0.002153011 0.006876931 -0.005747286 -0.002716191 -0.008854346 0.039557581 0.019922986 0.058104414 0.000123965 0.004546663 -0.000017933 0.000181836 -0.007056414 0.000047133 0.002121812 0.001795106 0.005650633 0.002125066 0.001662145 -0.005499464 -0.002756388 -0.005911822 -0.002596703 -0.004025456 -0.005516653 0.001325184 -0.001370358 -0.000996676 0.000399652 0.001668848 -0.000390286 0.001572408 0.002802322 -0.000540507 -0.000889136 0.000199717 0.002725196 -0.000009822 -0.004459728 -0.002821990 -0.010620103 -0.006023210 -0.001208662 -0.012103189 -0.011706120 -0.002371725 0.001807876 0.004248666 0.000427269 0.005063563 0.003774883 0.000295778 -0.005200770 -0.004421560 0.004794052 -0.000238783 0.003898619 0.002787094 0.005645146 -0.001103474 -0.004092233 0.000041895 0.003653186 0.002707404 -0.005184058 0.189729102 0.031859419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.495348655101 -993.495368367216 -0.000019712114 -993.495356841334 0.000011525882 -993.495370118314 -0.000013276980 -993.495370453783 -0.000000335469 -993.495370534951 -0.000000081168 -993.495370551111 -0.000000016159 -993.495370551973 -0.000000000862 -993.495370552018 -0.000000000045 -993.495370552011 0.000000000007 -993.495370552 10 9.894697585681e+02 -4.620309269464e+03 1.493377126777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -88.292434 -18.765359 -18.764613 -14.033020 -9.962995 -9.957717 -9.942022 -9.925634 -9.918034 -9.909872 -9.897707 -9.895690 -9.891029 -9.887923 -7.884009 -5.903795 -5.902467 -5.900871 -0.973665 -0.878553 -0.854078 -0.799355 -0.737570 -0.694031 -0.677582 -0.653061 -0.621630 -0.599670 -0.564145 -0.555949 -0.498661 -0.489113 -0.484951 -0.454237 -0.440102 -0.429234 -0.422120 -0.415682 -0.401109 -0.390558 -0.383138 -0.365106 -0.363663 -0.347800 -0.340317 -0.335914 -0.332736 -0.309207 -0.296730 -0.294440 -0.289297 -0.278984 -0.268225 -0.256440 -0.244496 -0.240541 -0.237292 -0.217257 -0.086663 -0.056482 -0.012224 0.008482 0.038297 0.059839 0.075486 0.081581 0.086141 0.094808 0.104398 0.111324 0.111732 0.120922 0.132484 0.135746 0.145429 0.146863 0.150745 0.154785 0.162858 0.168059 0.173718 0.183734 0.191866 0.203637 0.215229 0.228623 0.232666 0.240304 0.242278 0.259461 0.271732 0.277204 0.281495 0.288656 0.302517 0.310872 0.327332 0.337171 0.357246 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-0.05724 -0.00558 0.01479 0.03949 0.01759 -0.12838 -0.00340 -0.05811 0.04224 0.00632 -0.00680 0.00422 0.00360 -0.00566 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74109 1.22729 0.97844 1.00511 1.15832 0.56175 1.79658 1.79655 1.79670 0.20909 0.20828 0.21041 0.69482 0.70262 0.68376 0.39548 0.29557 0.53742 1.13287 0.85890 0.98004 1.01881 1.23254 0.81875 1.21000 0.49328 0.28097 0.49406 1.13288 0.85889 0.98045 1.01438 0.95652 1.10143 1.19863 0.35248 0.44601 0.50558 1.15968 0.83055 0.84776 0.89699 0.88672 1.11491 0.94238 0.16216 0.38640 0.30008 1.17439 0.81402 0.72149 0.62584 0.84033 0.85337 0.90065 0.07318 0.00471 0.23460 1.17439 0.81401 0.72381 0.59580 0.83898 0.85684 0.90206 0.05760 0.00585 0.21378 1.17443 0.81400 0.72229 0.49635 0.85958 0.85442 0.83631 -0.08435 -0.06597 0.00238 1.17436 0.81406 0.72166 0.57670 0.85247 0.92201 0.83156 -0.00378 0.14968 0.08195 1.17444 0.81403 0.72843 0.61059 0.79896 0.91966 0.83824 0.01324 0.20806 0.14182 1.17429 0.81419 0.71874 0.65677 0.92980 0.86452 0.86115 0.25126 0.11814 0.13024 1.17428 0.81420 0.71984 0.65483 0.94468 0.86758 0.84754 0.25336 0.12159 0.10853 1.17439 0.81396 0.72376 0.81885 0.85769 0.93717 0.82765 0.11799 0.30183 0.16336 1.17424 0.81426 0.72198 0.72363 0.91354 0.87526 0.92087 0.22792 0.15679 0.24547 1.17424 0.81425 0.72223 0.72462 0.88093 0.91279 0.91789 0.17528 0.21848 0.23127 0.51839 0.22320 0.51819 0.22944 0.51762 0.20668 0.51900 0.20195 0.51509 0.23637 0.51654 0.24743 0.51693 0.24745 0.50961 0.21339 0.50451 0.18986 0.50750 0.19608 0.49176 0.19117 0.50981 0.27300 0.50977 0.27046 0.51678 0.26284 0.51030 0.27944 0.51457 0.24242 0.51034 0.27637 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 S O O N 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 1.000698 -0.520223 -0.547237 -0.527619 -0.242569 -0.183136 0.390572 -0.120667 -0.247471 -0.519091 -0.506420 -0.736645 -0.773949 -0.771967 0.258402 0.252371 0.275702 0.279046 0.248537 0.236029 0.235623 0.276993 0.305625 0.296421 0.317070 0.217190 0.219770 0.220375 0.210266 0.243011 0.213294 0.00000 2.36522921e+00 1.32735700e+00 5.27034757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0118 3.3738 1.3396 7.0227 -115.0417 -94.8299 -87.9649 -4.9544 -2.7805 -1.5787 -15.7629 4.4489 11.3140 -4.9544 -2.7805 -1.5787 144.3159 14.5796 4.5747 27.3137 3.1799 6.3572 5.4104 8.2735 -1.2198 1.1430 -3148.4585 -728.0969 -501.0333 15.6846 -36.8262 -58.9275 3.8767 -15.3825 -9.0575 -624.8389 -500.6420 -195.2287 4.4108 -2.2735 -15.7082 0 -993.4953706 5.093E-9 7.094E-5 -11.7193299,3.3076718,8.411658,-3.6834475,-2.0672645,-1.17374 C01 [X(C10H17N1O2S1)] 2.3652292 1.327357 0.5270348 @ 0.000204994 0.000267969 -0.000012580 0.000018303 -0.000269521 -0.000013213 -0.000065864 0.000145338 0.000033890 -0.000154164 -0.000220154 -0.000030886 0.000000214 0.000017936 -0.000045023 0.000010069 -0.000014563 0.000026700 0.000003287 -0.000028010 -0.000034613 0.000040377 -0.000038138 0.000120880 0.000147479 0.000176507 0.000050411 -0.000070044 -0.000022428 -0.000068899 0.000022238 0.000024200 0.000058982 -0.000125386 0.000043956 -0.000148918 0.000004718 -0.000019898 0.000002508 -0.000057694 -0.000015672 -0.000022276 0.000013179 -0.000019281 0.000011033 -0.000006892 0.000039004 -0.000014047 -0.000018482 -0.000046840 0.000005565 -0.000070646 -0.000031007 -0.000003677 -0.000028814 -0.000001931 0.000018224 -0.000001752 0.000005577 0.000000355 0.000022921 -0.000024509 -0.000012263 0.000007933 0.000031195 -0.000030031 0.000025698 -0.000023910 0.000010496 -0.000022949 -0.000049503 0.000063472 -0.000028606 0.000089064 0.000045628 0.000032750 0.000005581 0.000023731 0.000032464 -0.000000468 -0.000011890 0.000036004 0.000010001 0.000007704 0.000020322 -0.000003444 0.000020449 -0.000024862 -0.000026320 -0.000032810 0.000033205 -0.000000730 -0.000018903 198.17749999999995 AuxInfo=1/0/N:13,14,10,11,12,8,5,6,9,7,4,2,3,1/E:(1,2)(12,13)/CRV:12.1,13.1/rA:31SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s4s6s8;s5;s6s10;s1s8;s7;s7;s5;s6;s8;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000145281 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:13,14,10,11,12,8,5,6,9,7,4,2,3,1/E:(1,2)(12,13)/CRV:12.1,13.1/rA:31SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s4s6s8;s5;s6s10;s1s8;s7;s7;s5;s6;s8;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8571.inp" -scrdir="/scratch/" chk=000145281-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145281 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 16 16 14 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 31.9720718 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 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 2 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 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| 0.000314 0.000105 0.031153 0.007165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.875565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.9669968020 182 416 182 58 58 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 31 31 31 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 0 198.17749999999995 AuxInfo=1/0/N:13,14,10,11,12,8,5,6,9,7,4,2,3,1/E:(1,2)(12,13)/CRV:12.1,13.1/rA:31SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s4s6s8;s5;s6s10;s1s8;s7;s7;s5;s6;s8;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620212 0.000000 1.629087 2.802518 0.000000 1.881628 2.886731 2.843744 0.000000 3.870475 4.276861 5.294127 3.574836 0.000000 3.857919 4.307283 5.213351 2.554413 2.277736 0.000000 4.736619 5.224916 6.105622 3.782310 1.577808 1.573693 0.000000 2.820868 3.764929 3.996860 2.591424 1.561437 2.481368 2.438041 0.000000 2.784214 3.762579 3.901242 1.474734 2.477611 1.563934 2.445353 1.627220 0.000000 3.666851 3.465773 5.273820 3.577758 1.559168 2.445336 2.448235 2.542494 2.986803 0.000000 3.656227 3.492020 5.215310 2.910972 2.455233 1.552666 2.450098 3.005102 2.523616 1.573076 0.000000 1.975953 2.943293 3.007488 2.814699 2.627402 3.668294 3.852021 1.520229 2.631114 3.048203 3.716025 0.000000 5.534640 6.352492 6.650682 4.445513 2.640558 2.635636 1.552044 2.960447 2.977693 3.895984 3.894824 4.468802 0.000000 6.008492 6.193442 7.480549 5.086993 2.617466 2.615631 1.547885 3.876181 3.882249 2.967105 2.971763 5.170557 2.485254 0.000000 4.627579 5.004568 5.968555 4.576792 1.104164 3.330533 2.276452 2.233514 3.471900 2.251412 3.450114 3.047259 2.988117 2.965785 0.000000 4.593062 5.044608 5.813678 2.988665 3.332712 1.102877 2.278808 3.465270 2.226199 3.443346 2.245290 4.654151 2.982427 2.980670 4.338559 0.000000 3.606176 4.748747 4.473531 3.300388 2.197766 3.153277 2.787820 1.103411 2.216083 3.505929 3.976622 2.126630 2.704353 4.246876 2.510016 3.994668 0.000000 3.541616 4.727728 4.317717 2.099436 3.199818 2.205942 2.844371 2.241073 1.105618 3.988479 3.491135 3.313829 2.786833 4.300262 4.062585 2.487435 2.303027 0.000000 3.105965 2.649109 4.685967 3.571357 2.238593 3.222974 3.424426 2.740132 3.350288 1.103776 2.225037 2.643087 4.767485 4.065552 2.765817 4.229501 3.766109 4.414830 0.000000 4.706785 4.298488 6.316947 4.651860 2.204567 3.206532 2.895617 3.503095 4.007875 1.103543 2.235413 4.007776 4.356659 2.840599 2.505298 4.083931 4.354429 4.953417 1.768759 0.000000 4.691266 4.324736 6.239851 3.877644 3.219969 2.204293 2.904840 4.025683 3.491269 2.233102 1.103027 4.790652 4.362823 2.855541 4.090165 2.512017 4.936760 4.347277 2.966353 2.399565 0.000000 3.067803 2.704796 4.563594 2.454939 3.220793 2.205900 3.407909 3.349078 2.675775 2.235815 1.101921 3.698489 4.739674 4.065327 4.233196 2.725163 4.388151 3.683191 2.389689 2.992709 1.777968 0.000000 2.475978 2.846828 3.598304 3.604221 2.744615 4.169602 4.210038 2.232808 3.452655 2.832844 3.850722 1.099032 5.029795 5.306771 2.938545 5.226530 2.908118 4.266889 2.157588 3.607553 4.834975 3.858845 0.000000 2.449169 3.660245 2.860983 3.380259 3.505827 4.525927 4.646136 2.216002 3.272421 4.125149 4.759782 1.099976 4.971062 6.038833 3.761424 5.440880 2.323094 3.671219 3.715328 5.056895 5.846046 4.703396 1.825366 0.000000 2.354317 3.557915 2.688049 1.034485 4.447563 3.339708 4.545716 3.278618 2.127121 4.596014 3.892086 3.419496 4.948337 5.903001 5.406961 3.558384 3.743357 2.256991 4.570234 5.674112 4.804306 3.404468 4.325875 3.703427 0.000000 6.249472 7.028995 7.367808 5.377957 2.957495 3.578510 2.195282 3.493004 3.905244 4.322784 4.636928 4.907688 1.106455 2.715685 2.887516 4.012817 3.078698 3.762701 5.181670 4.597835 5.050932 5.555176 5.333760 5.341700 5.910324 0.000000 6.257227 7.052522 7.340022 4.916281 3.581921 2.961573 2.191551 3.900399 3.530463 4.632333 4.320505 5.418386 1.106128 2.698565 4.009385 2.894517 3.688173 3.174961 5.575190 5.032468 4.598446 5.155533 6.023165 5.927937 5.326027 1.782259 0.000000 5.124348 6.184692 6.027810 4.058815 2.922926 2.904304 2.248022 2.638466 2.647031 4.274838 4.265710 4.065173 1.103310 3.493248 3.311281 3.274609 2.093120 2.162203 4.967942 4.934514 4.929370 4.923665 4.808252 4.365056 4.386947 1.780081 1.777479 0.000000 6.677304 6.895407 8.126711 5.919498 2.944286 3.564564 2.192006 4.297448 4.629956 3.523944 3.904242 5.558286 2.707149 1.106637 2.873359 4.008841 4.490425 4.980991 4.559074 3.219858 3.838070 5.001599 5.604083 6.348773 6.727419 2.465526 3.022260 3.749105 0.000000 5.978550 5.871070 7.542595 5.215556 2.859867 2.862515 2.228256 4.231194 4.232845 2.608402 2.618436 5.318754 3.484036 1.100949 3.248089 3.271947 4.821123 4.861720 3.670029 2.197841 2.221425 3.687336 5.284268 6.296626 6.124948 3.745461 3.732375 4.408466 1.782888 0.000000 6.665742 6.902135 8.080601 5.485690 3.565532 2.936543 2.190601 4.621887 4.303999 3.891408 3.515006 5.998350 2.710917 1.106182 3.997312 2.883261 4.916679 4.539347 4.992016 3.815325 3.218414 4.541730 6.249749 6.832666 6.201468 3.051618 2.451352 3.743483 1.784058 1.781107 0.000000 C10H17NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:13,14,10,11,12,8,5,6,9,7,4,2,3,1/E:(1,2)(12,13)/CRV:12.1,13.1/rA:31SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s4s6s8;s5;s6s10;s1s8;s7;s7;s5;s6;s8;s9;s10;s10;s11;s11;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3625473 0.4356780 0.4080721 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= 7503 NPrTT= 36929 LenC2= 7116 LenP2D= 24108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.30D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -992.863401191530 -993.036827327263 -0.173426135733 -992.799444510187 0.237382817076 -992.421194652249 0.378249857938 -992.421754581662 -0.000559929413 -992.233142327658 0.188612254004 -992.521226157968 -0.288083830310 -991.612063697398 0.909162460570 -993.428592580517 -1.816528883120 -993.434166422389 -0.005573841871 -993.487482517866 -0.053316095477 -993.494542859846 -0.007060341980 -993.495363531376 -0.000820671529 -993.495396641845 -0.000033110470 -993.495401951245 -0.000005309399 -993.495402132496 -0.000000181252 -993.495402154469 -0.000000021973 -993.495402158040 -0.000000003571 -993.495402158232 -0.000000000191 -993.495402158268 -0.000000000036 -993.495402158252 0.000000000016 -993.495402158 21 9.894695552039e+02 -4.620308882647e+03 1.493376928483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742769. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.49D-15 1.04D-09 XBig12= 2.46D+02 6.93D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.49D-15 1.04D-09 XBig12= 2.00D+02 4.34D+00. 93 vectors produced by pass 2 Test12= 7.49D-15 1.04D-09 XBig12= 8.71D-01 1.96D-01. 93 vectors produced by pass 3 Test12= 7.49D-15 1.04D-09 XBig12= 6.11D-04 2.13D-03. 56 vectors produced by pass 4 Test12= 7.49D-15 1.04D-09 XBig12= 5.60D-08 1.96D-05. 5 vectors produced by pass 5 Test12= 7.49D-15 1.04D-09 XBig12= 3.19D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.04D-09 XBig12= 1.12D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.885 -0.614 126.739 0.248 1.087 115.008 294.631 -6.302 276.763 0.917 6.372 224.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1992.400S Mon Oct 2 22:06:23 2017 -88.29244 -18.76536 -18.76463 -14.03302 -9.96300 -9.95772 -9.94203 -9.92563 -9.91803 -9.90988 -9.89771 -9.89568 -9.89103 -9.88792 -7.88402 -5.90380 -5.90247 -5.90088 -0.97367 -0.87856 -0.85408 -0.79935 -0.73757 -0.69403 -0.67758 -0.65306 -0.62163 -0.59967 -0.56415 -0.55595 -0.49866 -0.48911 -0.48495 -0.45423 -0.44010 -0.42924 -0.42213 -0.41569 -0.40111 -0.39056 -0.38314 -0.36510 -0.36366 -0.34780 -0.34032 -0.33591 -0.33274 -0.30920 -0.29673 -0.29444 -0.28930 -0.27898 -0.26822 -0.25645 -0.24450 -0.24055 -0.23730 -0.21726 -0.08667 -0.05649 -0.01224 0.00846 0.03828 0.05984 0.07548 0.08158 0.08614 0.09480 0.10440 0.11132 0.11173 0.12092 0.13249 0.13575 0.14543 0.14686 0.15074 0.15478 0.16285 0.16806 0.17372 0.18373 0.19187 0.20363 0.21523 0.22861 0.23267 0.24031 0.24228 0.25946 0.27173 0.27720 0.28150 0.28866 0.30251 0.31087 0.32732 0.33718 0.35725 0.36207 0.36862 0.37552 0.38531 0.39326 0.40781 0.41673 0.43038 0.43781 0.45120 0.45466 0.45936 0.47997 0.48269 0.49546 0.50040 0.52760 0.53214 0.55662 0.56417 0.57878 0.58889 0.62998 0.63453 0.64709 0.66679 0.69549 0.71044 0.73838 0.75130 0.78649 0.79031 0.80461 0.82548 0.86345 0.88501 0.92049 0.92920 0.95840 0.96819 1.00188 1.01695 1.03148 1.04076 1.05257 1.08396 1.08999 1.10798 1.12537 1.14145 1.14949 1.16977 1.19925 1.20723 1.24598 1.25023 1.25957 1.29589 1.31786 1.35974 1.39865 1.42192 1.46039 1.53341 1.56636 5.07689 5.09338 5.09730 7.29115 22.42947 22.53636 22.58675 22.61630 22.64116 22.65148 22.65768 22.66202 22.67801 22.69086 31.47883 41.42494 41.43843 191.51251 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 S O O N 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 1.000566 -0.520162 -0.547224 -0.527504 -0.242729 -0.182750 0.390518 -0.120643 -0.247759 -0.518696 -0.506831 -0.736745 -0.774047 -0.771928 0.258424 0.252313 0.275722 0.279136 0.248488 0.235952 0.235723 0.277035 0.305661 0.296460 0.317065 0.217200 0.219780 0.220391 0.210251 0.243020 0.213312 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 S O O N C C C C C C C C C C 1.000566 -0.520162 -0.547224 -0.210439 0.015695 0.069563 0.390518 0.155079 0.031377 -0.034256 0.005928 -0.134624 -0.116676 -0.105345 0.00000 -2.39763704e+00 -1.24874256e+00 5.70021440e-01 1.66885446e+02 -6.14039012e-01 1.26739311e+02 2.48487445e-01 1.08731207e+00 1.15007929e+02 -0.0011 -0.0006 0.0007 11.5899 15.3545 25.3532 72.2206 97.1746 150.0129 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.1597 97.1536 149.9707 158.4301 195.3773 206.0649 219.0075 227.9524 268.8829 289.8018 322.9296 328.7136 346.9256 378.7581 386.8071 436.1215 451.0548 486.9853 511.3898 526.7661 548.1556 610.9693 637.5939 718.4558 739.8411 786.3031 813.4125 826.3900 832.3591 861.6782 868.4059 881.1859 919.8275 945.7790 946.8388 954.3468 974.9452 984.5305 1008.3245 1019.0779 1049.8692 1077.2897 1099.2937 1107.8763 1124.5572 1141.4847 1152.7837 1187.4170 1202.1633 1209.7829 1213.8953 1225.1316 1243.9384 1246.9055 1268.1575 1282.9447 1289.9002 1303.2001 1315.6887 1342.0187 1363.9018 1388.6572 1405.2402 1426.9012 1467.8271 1470.6500 1487.3289 1491.2166 1506.1752 1509.6212 2977.1572 2982.3042 3008.0841 3015.4566 3028.9015 3033.1578 3045.2743 3059.4180 3060.4491 3063.9843 3065.7458 3066.1443 3076.6337 3092.8072 3106.1727 3154.6876 3407.7267 6.1051 3.1915 2.5910 1.6011 3.7512 1.7279 3.7053 2.1453 3.2359 3.7986 2.8635 2.9157 1.8320 3.3621 5.1935 3.5071 2.9387 3.0589 4.6445 4.3772 4.9541 3.3606 3.7100 2.8692 2.3523 1.9735 2.3954 2.6263 8.0591 2.1478 2.1800 2.5952 2.0250 2.0051 1.4424 3.2860 2.0572 1.8364 2.5255 1.5942 1.7116 2.4429 1.1497 1.6702 1.4109 1.5456 1.9641 2.1604 1.2934 1.3287 1.7643 1.6466 1.4848 1.4970 1.4176 1.3526 1.5546 1.7979 1.4610 1.3286 1.2774 1.2029 1.1853 1.1092 1.0524 1.0526 1.0653 1.0615 1.0629 1.0779 1.0369 1.0385 1.0854 1.0618 1.0662 1.0809 1.0865 1.0990 1.0858 1.0726 1.0952 1.0943 1.0975 1.1032 1.0957 1.1115 1.0761 0.0187 0.0177 0.0343 0.0237 0.0844 0.0432 0.1047 0.0657 0.1378 0.1880 0.1759 0.1856 0.1299 0.2842 0.4578 0.3930 0.3523 0.4274 0.7156 0.7156 0.8770 0.7391 0.8886 0.8726 0.7586 0.7189 0.9338 1.0567 3.2897 0.9396 0.9686 1.1873 1.0095 1.0568 0.7619 1.7633 1.1521 1.0487 1.5129 0.9755 1.1115 1.6704 0.8186 1.2078 1.0512 1.1865 1.5379 1.7947 1.1013 1.1458 1.5318 1.4561 1.3537 1.3713 1.3433 1.3117 1.5240 1.7990 1.4900 1.4099 1.4000 1.3667 1.3790 1.3306 1.3360 1.3413 1.3884 1.3908 1.4207 1.4473 5.4151 5.4423 5.7865 5.6887 5.7633 5.8590 5.9365 6.0608 5.9918 5.9329 6.0650 6.0615 6.1206 6.2177 6.2285 6.5173 7.3625 4.5960 1.5718 0.3720 0.5835 0.8660 0.1010 4.2172 1.6634 0.6329 12.7773 11.6562 4.6837 0.1982 7.1602 60.9154 12.9370 2.5934 0.3080 23.4321 14.1096 16.3958 2.3135 25.0930 6.7298 6.0264 19.5099 5.4420 33.9480 82.5701 8.3713 2.8920 2.3150 4.9789 14.0437 5.0036 58.8131 5.7058 11.4549 4.4801 2.6407 2.8819 13.1264 9.9393 5.0672 6.0567 3.2254 3.0646 0.8764 0.9579 0.9994 1.7566 2.8318 0.5261 2.5599 3.8934 5.3761 5.6043 1.4355 17.0451 3.2495 4.0644 12.8543 19.7026 16.8602 4.5907 8.7139 8.8734 13.2715 8.3490 21.8202 25.3412 49.0570 13.7518 14.3281 20.5661 39.0528 45.3694 0.5198 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