Gaussian 09 GINC-KIMIK2028 CBGUSER 000023157 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2181999999998 0 1 AuxInfo=1/0/N:21,22,23,24,19,8,17,15,18,20,9,11,12,10,14,16,7,13,3,5,4,6,1,2/E:(1,2)(23,24)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:44O1O1NNN2NC3CCC3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;;s3s8;s7;s4s8;s7;s5s10;s5s12;s10;s6s13;s12;s14;s15;s16s19;s4;s4;s17;s18s23;s8;s8;s9;s9;s11;s11;s3;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9826.inp" -scrdir="/scratch/" chk=000023157.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 000023157 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 6 6 7 9 31 11 21 22 13 14 16 10 12 9 11 25 26 27 28 13 15 29 30 14 17 16 18 19 32 20 23 33 24 34 20 35 36 37 38 39 40 41 42 24 43 44 1.2521 1.2522 1.4212 1.4244 1.0114 1.4578 1.464 1.464 1.347 1.3471 1.4254 1.3985 1.3986 1.5282 1.5319 1.0962 1.099 1.0963 1.0931 1.4052 1.4058 1.0983 1.0973 1.4051 1.4058 1.3924 1.3923 1.3916 1.0853 1.3971 1.3918 1.0701 1.3972 1.0885 1.389 1.0858 1.0871 1.0961 1.0941 1.0968 1.0961 1.0957 1.0959 1.3891 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 7 7 9 11 11 21 13 1 1 2 3 3 10 9 9 9 11 11 25 3 3 3 8 8 27 7 7 13 4 4 4 8 8 29 7 7 14 5 5 10 5 5 12 10 10 19 6 6 13 12 12 23 14 14 24 15 15 20 16 16 19 4 4 4 37 37 38 4 4 4 40 40 41 17 17 24 18 18 23 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 9 31 31 21 22 22 14 2 16 16 10 12 12 11 25 26 25 26 26 8 27 28 27 28 28 13 15 15 8 29 30 29 30 30 14 17 17 10 16 16 12 18 18 19 32 32 13 20 20 23 33 33 24 34 34 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 24 43 43 23 44 44 122.5347 118.9154 118.4934 110.6261 110.6333 110.2705 120.0939 122.4636 118.7656 118.7709 119.7173 119.7072 120.5755 114.5937 109.8224 108.404 111.318 107.1123 105.0727 110.7157 110.5479 114.2268 104.2328 101.1139 115.0679 117.774 121.7839 120.4421 111.9548 111.1039 109.7781 108.9208 108.6481 106.2437 117.7718 121.7779 120.4503 121.8914 120.067 118.0416 121.8935 120.0601 118.0464 120.3864 122.9769 116.6319 120.4309 117.9066 121.6625 120.3833 130.2927 107.4268 121.6586 119.7632 118.5779 119.5055 120.2275 120.2667 119.9619 122.4354 117.6027 112.3266 112.171 110.2193 108.8975 107.7228 105.1661 112.177 110.6007 110.5439 108.4052 108.4024 106.5119 119.4976 120.5371 119.8863 119.9637 119.9205 120.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 31 31 7 7 7 31 31 31 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 14 14 13 13 1 1 2 2 3 3 12 12 3 3 10 10 11 11 11 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 7 7 15 15 7 7 13 13 7 7 17 17 7 7 14 14 5 5 10 10 5 5 12 12 10 10 32 32 6 6 13 13 12 12 33 33 14 14 34 34 15 15 35 35 17 17 43 43 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 5 5 5 5 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 13 13 14 14 16 16 16 16 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 10 12 10 12 8 27 28 8 27 28 8 29 30 8 29 30 37 38 39 37 38 39 40 41 42 40 41 42 10 16 12 18 13 20 13 20 13 15 13 15 14 17 14 17 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 5 16 5 16 19 32 19 32 5 18 5 18 23 33 23 33 6 20 6 20 24 34 24 34 20 35 20 35 19 36 19 36 24 43 24 43 23 44 23 44 16 36 16 36 18 44 18 44 -159.9754 20.0084 22.8028 -157.2134 146.7351 -98.274 33.3967 -36.0318 78.959 -149.3703 -62.6962 59.3315 176.5518 174.805 -63.1673 54.0529 -54.7998 68.2541 -174.9288 67.9105 -169.0356 -52.2184 61.5585 -177.2787 -59.5608 -61.1477 60.0151 177.733 0.0094 -179.9786 -0.0279 179.9558 179.9878 0.0227 -0.0546 179.9802 179.9645 -0.0585 -0.0192 179.9578 -179.9815 0.0393 0.0022 -179.9771 -57.7043 -176.5897 63.7213 176.1401 57.2546 -62.4344 61.856 -57.0295 -176.7184 -57.9795 178.7517 63.4259 67.3969 -55.8719 -171.1977 -178.2586 58.4726 -56.8532 0.014 -179.9978 -179.9634 0.0248 -179.9854 0.8386 -0.0089 -179.1849 0.022 -179.9621 -179.9985 0.0174 179.954 17.7325 -0.0246 -162.2462 -0.0052 179.9587 -179.9936 -0.0298 -179.9739 -0.1579 0.0105 179.8265 -0.0029 -179.8091 179.2238 -0.5824 179.9833 -0.0745 0.0186 179.9608 0.0036 -176.761 165.8749 -10.8897 -0.0315 179.2292 -179.8496 -0.5889 -0.0017 -179.9467 179.8044 -0.1406 0.024 -179.2353 176.81 -2.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14766 LenP2D= 46423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00370 0.00390 0.00429 0.00723 0.00845 0.00934 0.01377 0.01730 0.01864 0.01923 0.01969 0.02026 0.02069 0.02093 0.02096 0.02139 0.02152 0.02163 0.02164 0.02176 0.02186 0.02192 0.02205 0.02218 0.02226 0.02281 0.02357 0.02390 0.02637 0.03546 0.04492 0.04630 0.04847 0.05536 0.05773 0.07056 0.07068 0.07461 0.07523 0.08268 0.09123 0.09368 0.09525 0.12153 0.12638 0.12849 0.14555 0.15638 0.15921 0.15944 0.15992 0.15997 0.15998 0.16000 0.16003 0.16019 0.16027 0.16044 0.16106 0.16206 0.17920 0.18282 0.21382 0.21846 0.21982 0.22077 0.22122 0.22554 0.23096 0.23805 0.24369 0.24668 0.24956 0.24983 0.25025 0.26023 0.26821 0.29219 0.29560 0.33624 0.33797 0.33984 0.34004 0.34041 0.34088 0.34116 0.34142 0.34161 0.34168 0.34373 0.34503 0.34986 0.35051 0.35228 0.35284 0.35299 0.35393 0.36026 0.36428 0.36541 0.37139 0.37412 0.38593 0.40224 0.40750 0.41221 0.41995 0.42195 0.43078 0.43770 0.44653 0.45157 0.45605 0.45647 0.46674 0.46768 0.47029 0.47223 0.48691 0.52499 0.54463 0.57918 0.77970 0.82071 0.85409 RFO step: Lambda=-5.13912555D-08. 1 2 0.00180939 0.00000099 0.00000053 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.45204 2.42706 2.62325 2.79890 1.93049 2.79811 2.79122 2.79424 2.56903 2.59355 2.79777 2.74132 2.72223 2.91981 2.92483 2.09132 2.09873 2.09538 2.08402 2.76111 2.70849 2.11719 2.09185 2.75556 2.71882 2.73732 2.71702 2.63887 2.07282 2.63004 2.63343 2.06426 2.63012 2.06732 2.69302 2.06755 2.06689 2.11607 2.08614 2.08684 2.11464 2.08731 2.08673 2.71025 2.06983 2.07016 2.23172 2.02284 1.98407 1.97821 1.97084 1.95376 2.05068 2.17076 2.03947 2.07212 2.07946 2.14122 2.06248 1.96151 1.88812 1.92995 1.92611 1.90621 1.84860 1.92984 1.93479 1.90017 1.91659 1.87815 1.90315 2.05810 2.14758 2.07671 1.96095 1.95604 1.87631 1.90375 1.90050 1.86282 2.05846 2.16368 2.06023 2.16391 2.08021 2.03753 2.16395 2.04028 2.07833 2.12532 2.10671 2.05102 2.10107 2.03816 2.14395 2.11533 2.09144 2.07554 2.11120 2.03718 2.13424 2.09590 2.10016 2.08713 2.08452 2.08380 2.11486 1.97175 1.93144 1.91067 1.88396 1.88575 1.87733 1.98027 1.91146 1.91628 1.88253 1.88873 1.88181 2.10149 2.09207 2.08953 2.09484 2.09823 2.08963 -2.51710 0.63143 0.28559 -2.84906 2.23700 -1.91632 0.17715 -0.57194 1.55792 -2.63179 -1.29760 0.85328 2.89492 2.74048 -1.39183 0.64981 -1.11668 0.99803 3.06428 1.13717 -3.03130 -0.96506 1.13623 -3.04263 -0.97953 -1.12148 0.98285 3.04595 0.09784 -3.10521 -0.00001 3.10300 -2.37948 0.76747 0.80416 -2.33208 3.12347 0.02504 -0.02474 -3.12317 -3.03727 0.14858 0.11120 -2.98614 -1.20733 2.93534 0.86593 2.94494 0.80443 -1.26498 0.92784 -1.21267 3.00111 -1.02277 3.08051 1.05378 1.08645 -1.09346 -3.12019 3.11187 0.93196 -1.09477 -0.08599 3.11567 3.01424 -0.06728 3.12524 0.00092 0.02725 -3.09707 -0.10510 3.07587 2.99491 -0.10732 -3.11074 0.07616 0.07515 -3.02113 0.14126 -3.00602 -3.05738 0.07852 -3.04182 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0.00000 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00066 -0.00072 -0.00047 -0.00053 0.00100 0.00097 0.00104 0.00081 0.00078 0.00085 0.00030 0.00014 0.00016 0.00019 0.00003 0.00005 0.00011 0.00007 0.00008 0.00021 0.00017 0.00018 -0.00003 -0.00003 -0.00004 -0.00008 -0.00009 -0.00009 -0.00011 -0.00014 0.00001 -0.00008 0.00076 0.00076 0.00070 0.00070 -0.00002 -0.00007 0.00005 -0.00001 -0.00007 -0.00009 -0.00013 -0.00015 -0.00006 -0.00010 -0.00010 -0.00004 -0.00008 -0.00008 -0.00001 -0.00005 -0.00005 -0.00011 0.00003 0.00002 -0.00014 0.00000 0.00000 -0.00015 -0.00001 -0.00002 0.00008 0.00011 0.00013 0.00016 0.00005 -0.00004 0.00000 -0.00010 0.00011 0.00020 0.00013 0.00023 -0.00018 -0.00025 -0.00020 -0.00028 -0.00017 -0.00017 -0.00020 -0.00020 0.00001 0.00005 -0.00008 -0.00004 -0.00014 -0.00012 -0.00005 -0.00002 0.00006 0.00007 0.00006 0.00007 0.00003 0.00002 0.00011 0.00009 -0.00009 -0.00002 -0.00014 -0.00006 0.00011 0.00010 0.00009 0.00008 0.00012 0.00005 0.00013 0.00006 0.00006 0.00004 -0.00002 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00009 -0.00005 -0.00021 0.00007 0.00004 -0.00011 -0.00006 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00011 -0.00002 0.00005 -0.00007 0.00001 0.00001 0.00004 0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00000 0.00028 -0.00017 -0.00017 0.00000 0.00007 0.00012 0.00007 -0.00010 0.00002 0.00008 -0.00013 0.00013 0.00000 0.00013 -0.00008 -0.00009 -0.00007 0.00009 0.00000 -0.00010 0.00002 0.00001 -0.00008 0.00011 0.00004 0.00002 0.00003 -0.00004 -0.00004 -0.00007 0.00005 -0.00009 0.00021 -0.00005 -0.00003 0.00011 -0.00008 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00011 -0.00017 0.00010 -0.00009 -0.00001 0.00008 0.00002 -0.00009 0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00089 -0.00088 -0.00119 -0.00118 0.00201 0.00186 0.00193 0.00231 0.00215 0.00222 0.00037 0.00017 0.00010 0.00014 -0.00007 -0.00013 0.00058 0.00057 0.00055 0.00078 0.00078 0.00076 -0.00005 -0.00004 -0.00007 -0.00022 -0.00021 -0.00024 -0.00016 -0.00017 -0.00002 -0.00003 0.00024 0.00028 0.00016 0.00019 0.00001 0.00000 0.00000 -0.00001 -0.00018 -0.00025 -0.00017 -0.00024 0.00019 0.00027 0.00021 0.00024 0.00033 0.00027 0.00033 0.00042 0.00035 -0.00006 0.00012 0.00012 -0.00012 0.00006 0.00006 -0.00010 0.00008 0.00007 0.00017 0.00018 0.00019 0.00020 -0.00016 -0.00037 -0.00017 -0.00038 0.00019 0.00020 0.00026 0.00027 -0.00011 -0.00019 -0.00018 -0.00026 0.00000 -0.00004 -0.00001 -0.00005 -0.00014 -0.00013 -0.00015 -0.00013 0.00000 -0.00010 0.00021 0.00010 -0.00015 -0.00013 -0.00012 -0.00009 -0.00003 -0.00006 0.00006 0.00002 -0.00005 -0.00001 -0.00007 -0.00002 0.00015 0.00012 0.00025 0.00022 0.00014 0.00010 0.00018 0.00013 2.45209 2.42710 2.62323 2.79894 1.93049 2.79809 2.79120 2.79424 2.56894 2.59350 2.79756 2.74139 2.72227 2.91970 2.92477 2.09133 2.09871 2.09540 2.08403 2.76114 2.70845 2.11720 2.09186 2.75566 2.71880 2.73737 2.71695 2.63888 2.07283 2.63008 2.63345 2.06423 2.63013 2.06733 2.69298 2.06754 2.06689 2.11606 2.08616 2.08683 2.11464 2.08731 2.08674 2.71017 2.06982 2.07016 2.23200 2.02266 1.98390 1.97821 1.97092 1.95388 2.05074 2.17066 2.03949 2.07220 2.07933 2.14135 2.06248 1.96163 1.88805 1.92987 1.92604 1.90630 1.84860 1.92974 1.93481 1.90018 1.91651 1.87826 1.90319 2.05812 2.14761 2.07667 1.96091 1.95597 1.87636 1.90365 1.90071 1.86277 2.05843 2.16379 2.06016 2.16390 2.08022 2.03754 2.16395 2.04027 2.07833 2.12539 2.10682 2.05085 2.10117 2.03807 2.14393 2.11541 2.09146 2.07545 2.11125 2.03717 2.13420 2.09588 2.10013 2.08717 2.08453 2.08375 2.11491 1.97179 1.93143 1.91067 1.88394 1.88575 1.87732 1.98033 1.91147 1.91628 1.88250 1.88871 1.88178 2.10148 2.09204 2.08958 2.09483 2.09820 2.08968 -2.51799 0.63055 0.28441 -2.85024 2.23901 -1.91446 0.17908 -0.56963 1.56008 -2.62957 -1.29723 0.85345 2.89502 2.74062 -1.39189 0.64968 -1.11611 0.99860 3.06483 1.13795 -3.03053 -0.96430 1.13618 -3.04267 -0.97960 -1.12170 0.98264 3.04571 0.09767 -3.10538 -0.00003 3.10297 -2.37924 0.76774 0.80432 -2.33188 3.12348 0.02505 -0.02474 -3.12318 -3.03745 0.14833 0.11103 -2.98638 -1.20715 2.93561 0.86614 2.94518 0.80476 -1.26471 0.92817 -1.21225 3.00146 -1.02283 3.08063 1.05389 1.08633 -1.09340 -3.12014 3.11176 0.93204 -1.09470 -0.08582 3.11585 3.01442 -0.06709 3.12508 0.00055 0.02708 -3.09745 -0.10491 3.07606 2.99517 -0.10705 -3.11085 0.07597 0.07498 -3.02139 0.14126 -3.00606 -3.05740 0.07847 -3.04197 0.06427 0.06302 -3.11394 0.00766 -3.13258 3.13272 -0.00753 3.09010 -0.04816 -0.04596 3.09896 0.00361 -3.12317 3.10039 -0.02639 0.01659 3.12465 -3.08765 0.02042 0.00088 3.13909 3.14114 -0.00384 -0.05111 3.12384 3.07569 -0.03254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.006621 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148315e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 6 6 7 9 31 11 21 22 13 14 16 10 12 9 11 25 26 27 28 13 15 29 30 14 17 16 18 19 32 20 23 33 24 34 20 35 36 37 38 39 40 41 42 24 43 44 1.2976 1.2843 1.3882 1.4811 1.0216 1.4807 1.477 1.4786 1.3595 1.3724 1.4805 1.4506 1.4405 1.5451 1.5478 1.1067 1.1106 1.1088 1.1028 1.4611 1.4333 1.1204 1.107 1.4582 1.4387 1.4485 1.4378 1.3964 1.0969 1.3918 1.3935 1.0924 1.3918 1.094 1.4251 1.0941 1.0938 1.1198 1.1039 1.1043 1.119 1.1046 1.1043 1.4342 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 7 7 9 11 11 21 13 1 1 2 3 3 10 9 9 9 11 11 25 3 3 3 8 8 27 7 7 13 4 4 4 8 8 29 7 7 14 5 5 10 5 5 12 10 10 19 6 6 13 12 12 23 14 14 24 15 15 20 16 16 19 4 4 4 37 37 38 4 4 4 40 40 41 17 17 24 18 18 23 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 9 31 31 21 22 22 14 2 16 16 10 12 12 11 25 26 25 26 26 8 27 28 27 28 28 13 15 15 8 29 30 29 30 30 14 17 17 10 16 16 12 18 18 19 32 32 13 20 20 23 33 33 24 34 34 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 24 43 43 23 44 44 127.868 115.9001 113.6791 113.3433 112.9209 111.9424 117.4951 124.3751 116.8531 118.7237 119.1445 122.6827 118.1717 112.3861 108.1815 110.5782 110.3581 109.2178 105.9168 110.5717 110.8551 108.8715 109.8126 107.6101 109.0426 117.9207 123.0474 118.9867 112.3543 112.0726 107.5048 109.0766 108.8906 106.7317 117.9411 123.9697 118.0426 123.9831 119.1875 116.7417 123.985 116.8994 119.0795 121.7721 120.7058 117.515 120.3824 116.7777 122.8392 121.1995 119.8309 118.9198 120.9629 116.7218 122.2828 120.0862 120.3301 119.5837 119.4344 119.3928 121.1726 112.9732 110.6636 109.4736 107.9429 108.0453 107.5631 113.4613 109.5185 109.7945 107.8608 108.2162 107.82 120.4066 119.8669 119.721 120.0255 120.2199 119.7267 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 31 31 7 7 7 31 31 31 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 14 14 13 13 1 1 2 2 3 3 12 12 3 3 10 10 11 11 11 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 7 7 15 15 7 7 13 13 7 7 17 17 7 7 14 14 5 5 10 10 5 5 12 12 10 10 32 32 6 6 13 13 12 12 33 33 14 14 34 34 15 15 35 35 17 17 43 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 5 5 5 5 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 13 13 14 14 16 16 16 16 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 10 12 10 12 8 27 28 8 27 28 8 29 30 8 29 30 37 38 39 37 38 39 40 41 42 40 41 42 10 16 12 18 13 20 13 20 13 15 13 15 14 17 14 17 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 5 16 5 16 19 32 19 32 5 18 5 18 23 33 23 33 6 20 6 20 24 34 24 34 20 35 20 35 19 36 19 36 24 43 24 43 23 44 23 44 16 36 16 36 18 44 18 -144.2192 36.1783 16.3632 -163.2393 128.1708 -109.7972 10.1501 -32.7696 89.2624 -150.7903 -74.3469 48.8894 165.8666 157.0177 -79.7459 37.2312 -63.9813 57.1829 175.5701 65.1549 -173.6809 -55.2937 65.101 -174.3297 -56.1227 -64.2561 56.3132 174.5203 5.6056 -177.9151 -0.0006 177.7889 -136.3339 43.9727 46.0752 -133.6182 178.9617 1.4349 -1.4178 -178.9446 -174.0227 8.5133 6.3711 -171.0929 -69.1751 168.1826 49.6143 168.7325 46.0902 -72.4781 53.1613 -69.481 171.9508 -58.6003 176.5 60.3771 62.2488 -62.6508 -178.7738 178.2968 53.3971 -62.7259 -4.9269 178.5148 172.7031 -3.8551 179.0631 0.0529 1.5614 -177.4488 -6.0216 176.2341 171.5956 -6.1487 -178.2323 4.3634 4.306 -173.0982 8.0936 -172.2321 -175.1751 4.4991 -174.2836 3.6895 3.6192 -178.4078 0.4391 -179.4778 179.4796 -0.4373 177.0587 -2.7523 -2.6265 177.5625 0.2085 -178.941 177.6359 -1.5136 0.9533 179.0297 -176.9052 1.1713 0.0422 179.8497 179.9597 -0.2327 -2.9366 178.9774 176.2141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:21,22,23,24,19,8,17,15,18,20,9,11,12,10,14,16,7,13,3,5,4,6,1,2/E:(1,2)(23,24)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:44O1O1NNN2NC3CCC3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;;s3s8;s7;s4s8;s7;s5s10;s5s12;s10;s6s13;s12;s14;s15;s16s19;s4;s4;s17;s18s23;s8;s8;s9;s9;s11;s11;s3;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195257 0.000000 7.142694 6.383257 0.000000 8.911235 8.207752 3.518316 0.000000 4.040882 2.431316 4.191262 6.228284 0.000000 1.252126 1.252234 6.123250 7.983006 2.789914 0.000000 5.942930 4.999730 1.421172 4.171411 2.770090 4.845913 0.000000 9.350339 8.615159 2.429897 2.478261 6.385399 8.363255 3.713751 0.000000 8.394277 7.433930 1.424376 3.021062 5.100539 7.317276 2.495183 1.528250 0.000000 4.704488 4.137586 2.438451 4.876990 2.405998 3.714541 1.398502 4.716170 3.735649 0.000000 9.036541 8.510430 2.976424 1.457825 6.489919 8.148831 4.025166 1.531876 2.575038 4.709624 0.000000 6.250844 4.836806 2.438410 4.668527 2.406062 5.038142 1.398600 4.349385 2.910758 2.429355 4.823597 0.000000 3.571002 2.735294 3.707287 5.874165 1.346950 2.445616 2.400403 5.980963 4.878167 1.405214 5.937730 2.765018 0.000000 5.387989 3.675866 3.707135 5.709211 1.347133 4.136803 2.400344 5.707565 4.304388 2.764956 6.025023 1.405079 2.334248 0.000000 4.901193 4.945318 2.843714 5.052453 3.681364 4.196901 2.450091 4.827658 4.225733 1.405753 4.610938 3.725614 2.439773 4.170129 0.000000 2.305940 2.306094 4.836816 6.827362 2.373249 1.425401 3.665355 7.067228 6.102036 2.398548 6.853693 4.157368 1.392392 3.608077 2.772096 0.000000 7.628433 6.092170 2.843484 4.637855 3.681547 6.401749 2.450132 4.073936 2.607092 3.725581 4.842398 1.405784 4.170227 2.439784 4.900021 5.562616 0.000000 6.197968 4.192560 4.836660 6.536983 2.373263 4.966430 3.665302 6.591710 5.150070 4.157236 7.007153 2.398433 3.607922 1.392322 5.562447 4.746284 2.772221 0.000000 4.074190 4.715884 4.235310 6.154187 4.168428 3.697595 3.716186 6.144688 5.612347 2.427333 5.768250 4.856447 2.821686 4.996202 1.391648 2.412312 6.133822 6.354990 0.000000 2.685317 3.554199 5.058549 6.958427 3.659002 2.418172 4.185058 7.147401 6.417776 2.786803 6.792432 5.026961 2.435710 4.769854 2.402072 1.397051 6.409074 6.012421 1.388978 0.000000 10.193744 9.305974 4.505108 1.463961 7.225709 9.208401 5.213854 2.931454 3.591652 6.115998 2.402510 5.437054 7.060790 6.505337 6.422216 8.110573 5.041733 7.103855 7.576733 8.347498 0.000000 8.812866 8.349529 4.526085 1.464009 6.682618 8.022621 4.974782 3.775904 4.341887 5.337774 2.402654 5.571629 6.208854 6.403386 5.318399 6.930396 5.781561 7.281790 6.166128 6.920689 2.402411 0.000000 8.209154 6.407408 4.235223 5.648853 4.168753 6.957481 3.716365 5.271437 3.880915 4.856562 6.044035 2.427445 4.996407 2.821829 6.133958 6.355304 1.391790 2.412568 7.283178 7.376161 5.821699 6.758074 0.000000 7.580056 5.589702 5.058432 6.521181 3.659197 6.341046 4.185129 6.420674 4.992723 5.026969 7.026003 2.786776 4.769894 2.435751 6.409077 6.012603 2.402183 1.397222 7.376024 7.205281 6.813626 7.448059 1.389077 0.000000 10.324265 9.463197 3.370263 2.817365 7.164585 9.297774 4.580075 1.096240 2.161831 5.692296 2.183894 4.981507 6.896258 6.345699 5.900594 8.043331 4.417162 7.062182 7.227297 8.196587 2.687505 4.180243 5.430279 6.684631 0.000000 9.603821 9.028881 2.685483 3.395895 6.860919 8.676581 4.097707 1.099038 2.145690 4.969812 2.131973 4.910196 6.321025 6.275988 4.855053 7.321167 4.730886 7.242107 6.126698 7.250024 3.912404 4.529529 5.980754 7.128501 1.742479 0.000000 8.995946 7.950055 2.080096 4.006410 5.576198 7.895445 3.076698 2.088343 1.096269 4.365642 3.457621 3.281537 5.456885 4.670143 4.893044 6.713530 2.686865 5.373271 6.279893 7.071323 4.345760 5.379587 3.818612 5.041127 2.390400 2.368662 0.000000 8.443564 7.313914 2.121650 2.602540 4.962540 7.322768 2.718446 2.043117 1.093060 3.988597 2.723119 2.751259 4.939634 4.048069 4.677907 6.214144 2.249456 4.724868 6.021931 6.680360 2.986486 3.950197 3.355944 4.460434 2.375963 2.970237 1.847159 0.000000 9.942123 9.532783 3.962383 2.117632 7.564779 9.112339 5.083925 2.154963 3.502531 5.702035 1.098252 5.912464 6.955946 7.122768 5.438827 7.797427 5.874205 8.098145 6.507327 7.613745 2.665886 2.696769 7.047869 8.076118 2.481927 2.435490 4.236520 3.695843 0.000000 8.219766 7.900251 2.681163 2.100454 6.039045 7.411473 3.630714 2.150739 2.839636 4.029391 1.097299 4.675054 5.297923 5.785176 3.694178 6.072337 4.997978 6.917877 4.769974 5.862780 3.356492 2.604134 6.293016 7.144604 3.070278 2.420126 3.769419 3.167503 1.756250 0.000000 7.242139 6.765906 1.011366 3.914275 4.763385 6.335850 2.105359 2.601608 2.103847 2.656026 3.043762 3.319564 4.037853 4.484724 2.553795 4.966611 3.810321 5.693134 3.889925 4.919845 4.991354 4.786968 5.197894 5.996935 3.637171 2.464135 2.597295 2.975959 3.867276 2.511936 0.000000 5.948933 6.019455 2.560489 4.658130 4.592534 5.280500 2.747296 4.171058 3.853540 2.194316 3.947507 4.138926 3.440704 4.865302 1.085344 3.856392 5.100785 6.239563 2.113946 3.363490 6.015541 4.984844 6.433591 6.916645 5.266246 4.037020 4.509659 4.466767 4.659599 2.974260 1.950164 0.000000 8.477132 7.055418 2.732522 4.496290 4.629275 7.274963 2.874851 3.465580 2.072668 4.257016 4.504251 2.251027 4.945422 3.451409 5.241930 6.323842 1.070125 3.805699 6.566076 7.025796 4.741200 5.802001 1.993577 3.261955 3.660411 4.060779 1.827195 1.900374 5.447581 4.802045 3.622763 5.228681 0.000000 5.929076 3.781191 5.808045 7.442612 2.616834 4.765174 4.547587 7.635209 6.208264 4.796806 7.970415 3.391129 3.960649 2.151333 6.173940 4.865374 3.860542 1.088545 6.781378 6.223184 8.035366 8.068535 3.388770 2.142954 8.127392 8.281381 6.450839 5.774984 9.063878 7.825684 6.618757 6.961588 4.889660 0.000000 4.723707 5.670532 4.878858 6.588180 5.254182 4.568195 4.599509 6.539981 6.222074 3.412469 6.062228 5.828136 3.907467 6.059385 2.153374 3.398851 7.047042 7.427161 1.085785 2.151386 8.034094 6.484083 8.252353 8.416313 7.634395 6.392257 6.885695 6.713843 6.652958 4.994848 4.351326 2.425014 7.385634 7.866997 0.000000 2.401314 3.916017 6.113528 7.880267 4.552756 2.669266 5.271907 8.146095 7.478471 3.873507 7.712481 6.092492 3.430842 5.746259 3.372689 2.182358 7.482017 6.925859 2.123745 1.087101 9.292030 7.714670 8.414912 8.171407 9.206942 8.209774 8.135908 7.745517 8.475245 6.741181 5.912853 4.231464 8.111189 7.027333 2.440072 0.000000 11.044498 10.275403 5.206508 2.136332 8.217704 10.104417 6.072988 3.271711 4.279192 6.929834 2.650578 6.415027 7.958745 7.532729 7.071469 8.955290 6.011943 8.172145 8.194508 9.069588 1.096140 2.750891 6.823091 7.867100 2.875611 4.063671 4.948336 3.863081 2.441497 3.653373 5.536563 6.535143 5.605485 9.115722 8.535156 9.980711 0.000000 10.399197 9.345554 4.295560 2.132850 7.121639 9.339192 5.045653 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6.190137 6.724715 7.121423 2.671491 1.104559 6.222557 6.460411 4.892516 5.506318 5.731764 4.032547 3.910076 3.557951 5.696021 5.963243 5.855269 6.726748 7.288248 7.925834 3.125110 3.659516 2.405680 1.797346 0.000000 6.645772 7.138179 4.081063 2.124066 4.899490 6.317215 3.923727 3.968485 4.125072 4.005144 2.694644 4.430663 4.552727 4.818464 4.243890 5.263552 5.200199 5.739832 4.960448 5.436020 3.401813 1.104252 6.064375 6.288147 4.643593 4.662130 5.214064 3.683854 3.312098 2.290870 4.411978 4.313969 5.452813 6.280812 5.503674 6.248729 3.820040 4.235664 3.653283 1.801148 1.784924 0.000000 9.230562 7.824773 5.058411 6.331026 5.307466 8.143483 4.697113 6.218606 4.791892 5.927852 6.841374 3.458255 6.107678 3.943545 7.213898 7.523100 2.159141 3.434075 8.399062 8.538550 6.819033 6.993877 1.095305 2.194141 6.382690 6.966751 4.572340 4.178564 7.911323 6.959759 6.034992 7.431868 2.467383 4.360164 9.359171 9.568859 7.935812 6.526868 6.648103 8.101528 6.810401 6.839669 0.000000 8.123417 6.637740 6.288333 7.353839 4.553573 7.146556 5.398950 7.810011 6.418201 6.182903 8.038563 3.960078 5.758135 3.456564 7.609817 6.972071 3.439902 2.161481 8.510035 8.231191 8.044087 7.535731 2.194349 1.095482 8.179384 8.585451 6.527414 5.693347 9.142932 7.908074 7.243160 8.153370 4.331575 2.527637 9.576525 9.121434 9.129084 8.064658 7.703438 8.637545 7.166970 7.169601 2.520632 0.000000 0.3127487 0.1646103 0.1296171 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= 269 269 269 269 269 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14758 LenP2D= 46168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.07D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 269 269 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1065.30687588045 -1065.44544208862 -0.138566208177 -1065.12644987083 0.318992217794 -1064.36964622376 0.756803647072 -1064.36949279857 0.000153425188 -1064.45778222240 -0.088289423835 -1064.81819005286 -0.360407830460 -1059.94542644063 4.872763612233 -1065.17925215519 -5.233825714562 -1065.61758525782 -0.438333102627 -1065.69091477771 -0.073329519888 -1065.79046281915 -0.099548041441 -1065.81062107947 -0.020158260315 -1065.81364576235 -0.003024682884 -1065.81403994018 -0.000394177831 -1065.81410092425 -0.000060984074 -1065.81410782668 -0.000006902429 -1065.81410912342 -0.000001296738 -1065.81410919762 -0.000000074197 -1065.81410921644 -0.000000018825 -1065.81410921797 -0.000000001524 -1065.81410921824 -0.000000000269 -1065.81410921828 -0.000000000040 -1065.81410921833 -0.000000000054 -1065.81410922 24 1.062853998256e+03 -6.567560945480e+03 2.397117459830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.21039965e+00 -1.05812286e+00 1.34760527e+00 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046864235 -0.045657525 -0.004112961 0.015461349 0.041866826 -0.017170027 0.042947454 0.015451690 -0.019083265 0.003311752 0.004659112 -0.005065542 0.013489195 0.011508763 -0.007992133 -0.010568252 0.011010023 0.000891164 -0.050258982 -0.019250128 0.027542890 -0.003045404 -0.018900265 0.013059111 -0.043318176 -0.025113666 0.001291896 -0.013530435 -0.021776460 0.014514396 0.005297018 0.007523751 0.008559707 -0.029368683 -0.008339898 0.007300968 -0.004165769 0.035065569 -0.007046064 0.006955345 -0.012473696 -0.004314043 0.003344716 -0.016171944 0.002391117 0.012093729 -0.037627422 0.006037849 -0.004882907 0.054503317 0.008797336 0.005717098 0.039596939 -0.012622358 -0.018133483 -0.006628822 0.008821118 0.016731380 0.001693762 -0.006250110 0.002849063 0.011356868 -0.008621792 0.010378428 0.003167583 -0.004657505 -0.010117806 -0.005267022 0.004774240 0.025261547 0.006242463 -0.014899684 -0.003685371 0.004244369 -0.001306241 -0.002600993 -0.005675422 0.007464916 -0.003166895 0.013493343 0.000175796 0.010562728 0.005594806 0.000686460 -0.012192704 -0.009632906 0.001835516 0.006595273 -0.002303815 -0.002035781 -0.000513376 -0.006684487 0.001489941 -0.007530103 -0.000272819 0.001687711 -0.002309201 -0.014661440 0.003521168 0.005469729 -0.003149194 -0.000590200 0.000034649 -0.005491272 0.001386870 0.007405063 0.004400861 -0.003926666 -0.012856315 -0.007473130 0.001864188 -0.000614449 0.003290565 0.006028366 0.001629010 -0.000211597 -0.005625708 -0.009804115 -0.010971345 -0.001967223 -0.000846327 0.003249988 -0.004783766 0.004595285 -0.002781884 0.002994074 -0.005635539 0.002516828 0.001624855 0.002151238 0.006078731 -0.002670585 0.054503317 0.015267476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.88197692196 -1065.88199338686 -0.000016464901 -1065.88199234131 0.000001045554 -1065.88199344209 -0.000001100783 -1065.88199351473 -0.000000072640 -1065.88199354661 -0.000000031883 -1065.88199355198 -0.000000005366 -1065.88199355240 -0.000000000420 -1065.88199355241 -0.000000000010 -1065.88199355237 0.000000000038 -1065.88199355 10 1.060727961739e+03 -6.495780354226e+03 2.362396582656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784110 -18.780750 -14.191982 -14.041600 -14.001749 -13.987849 -9.980351 -9.964160 -9.960645 -9.948233 -9.946392 -9.938373 -9.936121 -9.935461 -9.933312 -9.929745 -9.928491 -9.921261 -9.920536 -9.917218 -9.916593 -9.914349 -9.913600 -9.905407 -1.090447 -0.934419 -0.888381 -0.866246 -0.846392 -0.800306 -0.772060 -0.750727 -0.725889 -0.705507 -0.691915 -0.675291 -0.646674 -0.641955 -0.634112 -0.602169 -0.590427 -0.576353 -0.551974 -0.530435 -0.527160 -0.520307 -0.492300 -0.481869 -0.459411 -0.455779 -0.451725 -0.443241 -0.437458 -0.434451 -0.428583 -0.423151 -0.416051 -0.411784 -0.405734 -0.397389 -0.386234 -0.384249 -0.381236 -0.373410 -0.358336 -0.353956 -0.351852 -0.350463 -0.339518 -0.336789 -0.331706 -0.320807 -0.318750 -0.315881 -0.310545 -0.303174 -0.294054 -0.253948 -0.250192 -0.239916 -0.235267 -0.232222 -0.216319 -0.199401 -0.182552 -0.173138 -0.119825 -0.097002 -0.060142 -0.043075 -0.010745 0.004285 0.027692 0.061572 0.067489 0.073212 0.079880 0.080977 0.084642 0.092706 0.102950 0.104749 0.110215 0.118359 0.118767 0.121887 0.131056 0.132276 0.136187 0.145138 0.149623 0.151399 0.157696 0.161583 0.167545 0.170743 0.176676 0.179643 0.186560 0.193614 0.195913 0.199392 0.203631 0.209835 0.214359 0.218376 0.222623 0.230598 0.230966 0.233412 0.238832 0.248385 0.257457 0.262744 0.267416 0.270925 0.278008 0.281367 0.286444 0.288588 0.304171 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13277 0.85883 0.99093 0.93037 1.21717 1.09584 0.96906 0.39494 0.33155 0.29310 1.13279 0.85877 0.99592 0.92678 1.20714 0.92301 1.14683 0.37904 0.21660 0.38083 1.15909 0.83121 0.81271 0.75299 0.94713 1.06855 1.09892 0.10410 0.30524 0.33133 1.15938 0.83099 0.83069 0.72572 0.93974 1.16699 0.90588 0.08903 0.36760 0.08688 1.15972 0.83025 0.88226 0.78004 1.05536 0.92635 0.95175 0.19736 -0.03392 0.26312 1.15966 0.83051 0.89227 0.65663 0.99106 0.95216 0.96492 0.21049 0.11347 0.21689 1.17439 0.81379 0.76292 0.34320 0.85084 0.92482 0.78393 -0.01392 -0.07959 0.13073 1.17431 0.81415 0.72367 0.64767 0.90445 0.86782 0.88354 0.21268 0.10826 0.14302 1.17432 0.81423 0.73133 0.65420 0.75247 0.91222 0.96684 0.04110 0.12277 0.19456 1.17427 0.81381 0.74383 0.48271 0.89448 0.89701 0.83706 -0.11697 -0.14797 0.13122 1.17436 0.81420 0.73129 0.62212 0.93951 0.86990 0.81164 0.19548 0.14328 0.02708 1.17428 0.81382 0.74718 0.45384 0.88675 0.89074 0.84910 -0.02556 -0.10363 0.09024 1.17434 0.81373 0.76205 0.41569 0.89375 0.87610 0.81969 0.12066 0.12687 0.21392 1.17439 0.81378 0.76732 0.40841 0.85375 0.90293 0.81924 0.16359 0.01167 0.17034 1.17437 0.81399 0.75083 0.55812 0.91031 0.90439 0.79935 0.17717 0.05069 0.23105 1.17436 0.81380 0.76384 0.38368 0.80675 0.93358 0.83318 -0.03654 -0.14936 0.14405 1.17436 0.81399 0.75235 0.54704 0.87841 0.90711 0.83394 0.19500 -0.00963 0.21386 1.17440 0.81399 0.75644 0.55018 0.89971 0.89123 0.81822 0.14285 0.05534 0.21400 1.17437 0.81412 0.75020 0.54630 0.88260 0.92955 0.80570 0.02179 0.15462 0.19543 1.17438 0.81400 0.75547 0.58745 0.91953 0.90608 0.78860 0.14886 0.08925 0.19505 1.17429 0.81435 0.73381 0.68813 0.80268 0.93365 0.93901 0.09576 0.21614 0.21885 1.17430 0.81434 0.73487 0.68399 0.90185 0.91958 0.85063 0.18435 0.20282 0.14145 1.17439 0.81411 0.75102 0.55595 0.87172 0.91989 0.81821 0.12889 0.10474 0.15166 1.17442 0.81412 0.75625 0.54998 0.86390 0.92688 0.81075 0.03808 0.13599 0.15878 0.51296 0.26605 0.51207 0.28654 0.51588 0.27181 0.50680 0.21067 0.51140 0.29129 0.51605 0.27089 0.50182 0.20713 0.51914 0.28742 0.52012 0.22801 0.51127 0.21501 0.51482 0.24823 0.50881 0.21761 0.50829 0.29900 0.51553 0.26296 0.51274 0.25718 0.50917 0.29973 0.51267 0.26137 0.51291 0.25177 0.51606 0.25526 0.51530 0.25110 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214551 -0.167713 -0.411283 -0.102888 -0.012296 0.011956 0.308893 -0.479560 -0.364040 0.290543 -0.328876 0.223249 -0.216793 -0.085430 -0.370276 0.332643 -0.306419 -0.316368 -0.274681 -0.378686 -0.616661 -0.608169 -0.290597 -0.229160 0.220995 0.201392 0.212312 0.282532 0.197306 0.213064 0.291049 0.193437 0.251879 0.273718 0.236951 0.273571 0.192708 0.221513 0.230079 0.191100 0.225953 0.235320 0.228682 0.233604 0.00000 -3.89255541e+00 -9.41691101e-01 1.33259585e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8939 -2.3935 3.3871 10.7280 -155.2826 -124.5131 -139.6734 -1.2187 5.6172 -8.3512 -15.4595 15.3099 0.1496 -1.2187 5.6172 -8.3512 -124.8587 44.8725 5.2155 22.0341 -8.4584 52.2029 -4.3655 3.8713 7.9562 -23.2800 -7375.0766 -3077.7424 -1210.5697 9.2596 264.1610 -109.5075 -84.9389 53.1854 26.8957 -1680.8456 -1372.8340 -772.9732 -38.2960 11.0665 47.9443 0 -1065.8819936 3.799E-9 1.768E-5 -11.4937918,11.3825545,0.1112373,-0.9060849,4.1762877,-6.2089328 C01 [X(C18H20N4O2)] -3.8925554 -0.9416911 1.3325958 @ 0.000016571 -0.000013194 -0.000033568 0.000022185 0.000008749 -0.000008170 -0.000001114 0.000011744 -0.000022968 -0.000015519 -0.000019627 -0.000004299 -0.000018548 -0.000007796 0.000014445 -0.000084041 -0.000018862 0.000074775 -0.000016507 0.000017346 0.000035258 0.000025654 0.000005991 -0.000007942 -0.000015665 -0.000031240 0.000025214 0.000014988 -0.000022496 0.000000110 0.000007868 0.000014960 0.000024968 -0.000030120 -0.000012818 0.000009213 -0.000009943 0.000030209 -0.000014368 0.000025087 0.000011674 -0.000028680 0.000000576 0.000026555 -0.000005893 0.000076530 0.000022843 -0.000043147 0.000011583 0.000013117 -0.000000072 -0.000006613 -0.000010471 0.000007016 0.000012218 -0.000005820 -0.000003777 -0.000018142 -0.000013890 0.000023731 0.000013193 -0.000002106 0.000000682 0.000001649 0.000004416 0.000012414 0.000010068 0.000008624 -0.000014020 -0.000019341 -0.000002026 0.000005166 -0.000006921 0.000005699 0.000000670 -0.000001978 0.000008331 0.000001928 -0.000003277 0.000011785 -0.000000403 -0.000001805 -0.000009957 -0.000009538 0.000000907 0.000005076 0.000006320 -0.000000217 -0.000013330 -0.000004091 -0.000001402 -0.000008000 -0.000019261 0.000003450 -0.000003048 0.000003326 0.000003679 0.000004558 -0.000018890 -0.000000329 -0.000002961 -0.000006312 0.000001908 0.000005716 0.000010163 0.000003981 0.000007149 -0.000003618 -0.000000799 -0.000002175 0.000003726 -0.000001301 -0.000005595 0.000005572 -0.000000672 -0.000005096 0.000001242 0.000002771 -0.000001898 -0.000001994 -0.000000431 -0.000006046 -0.000002205 -0.000000318 -0.000002183 -0.000000976 -0.000003542 -0.000003275 -0.000005726 0.000003680 -0.000000632 -0.000006024 304.2181999999998 AuxInfo=1/0/N:21,22,23,24,19,8,17,15,18,20,9,11,12,10,14,16,7,13,3,5,4,6,1,2/E:(1,2)(23,24)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:44O1O1NNN2NC3CCC3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;;s3s8;s7;s4s8;s7;s5s10;s5s12;s10;s6s13;s12;s14;s15;s16s19;s4;s4;s17;s18s23;s8;s8;s9;s9;s11;s11;s3;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000023157 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:21,22,23,24,19,8,17,15,18,20,9,11,12,10,14,16,7,13,3,5,4,6,1,2/E:(1,2)(23,24)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:44O1O1NNN2NC3CCC3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;;s3s8;s7;s4s8;s7;s5s10;s5s12;s10;s6s13;s12;s14;s15;s16s19;s4;s4;s17;s18s23;s8;s8;s9;s9;s11;s11;s3;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26346.inp" -scrdir="/scratch/" chk=000023157-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 000023157 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000031 0.068043 0.019333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.975490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2006.7737794170 280 656 280 86 86 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:21,22,23,24,19,8,17,15,18,20,9,11,12,10,14,16,7,13,3,5,4,6,1,2/E:(1,2)(23,24)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:44O1O1NNN2NC3CCC3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;;s3s8;s7;s4s8;s7;s5s10;s5s12;s10;s6s13;s12;s14;s15;s16s19;s4;s4;s17;s18s23;s8;s8;s9;s9;s11;s11;s3;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283653 0.000000 7.213943 6.637877 0.000000 8.485552 8.627002 3.735494 0.000000 3.934640 2.873994 4.292712 6.061706 0.000000 1.297563 1.284345 6.266277 7.958645 2.866994 0.000000 6.037465 5.335362 1.388162 4.195243 2.906202 5.033444 0.000000 9.056934 8.856498 2.487823 2.516201 6.397626 8.304779 3.677641 0.000000 8.443956 7.905047 1.481112 3.027257 5.330276 7.540904 2.577760 1.545098 0.000000 4.785845 4.358004 2.448019 4.867022 2.490692 3.847710 1.450644 4.562365 3.794585 0.000000 8.424940 8.578808 3.099819 1.480696 6.195491 7.858846 3.894960 1.547756 2.569905 4.450004 0.000000 6.261330 5.223895 2.482291 4.664972 2.499445 5.189192 1.440540 4.512784 3.163140 2.480462 4.766276 0.000000 3.581941 2.981338 3.764000 5.785537 1.359472 2.541548 2.494831 5.881976 5.013845 1.461114 5.630643 2.815167 0.000000 5.298837 4.119111 3.778189 5.548461 1.372448 4.235249 2.483936 5.809122 4.559088 2.812297 5.810052 1.458179 2.335500 0.000000 5.006216 5.032648 2.908487 5.123904 3.761223 4.287503 2.535016 4.588802 4.244257 1.433270 4.366732 3.819494 2.493756 4.240000 0.000000 2.368777 2.380995 4.925297 6.768447 2.422201 1.480517 3.798379 6.922269 6.240023 2.477452 6.516715 4.262753 1.448527 3.666842 2.809069 0.000000 7.638943 6.451048 2.999257 4.906433 3.766527 6.547755 2.541895 4.593745 3.096198 3.828160 5.142365 1.438740 4.241181 2.483718 5.067746 5.686624 0.000000 6.052256 4.681331 4.971444 6.368804 2.395072 5.050114 3.796018 6.825923 5.503735 4.249958 6.860093 2.496287 3.635115 1.437785 5.676296 4.816017 2.836634 0.000000 4.233046 4.702578 4.304750 6.177032 4.232005 3.765194 3.812360 5.854537 5.624046 2.472244 5.446938 4.951311 2.878247 5.056996 1.396431 2.432536 6.290253 6.447790 0.000000 2.840678 3.488215 5.155468 6.936024 3.706952 2.446544 4.315788 6.923475 6.502372 2.865558 6.447330 5.135203 2.494334 4.828130 2.444608 1.391758 6.556402 6.085722 1.425087 0.000000 9.910708 10.029628 4.887900 1.477049 7.386979 9.395219 5.487371 3.144463 3.841381 6.292699 2.471302 5.807704 7.211213 6.738741 6.554962 8.231913 5.756509 7.386419 7.624665 8.411222 0.000000 7.736440 8.187555 4.517140 1.478648 5.824553 7.403439 4.600873 3.806642 4.191200 4.916700 2.466627 5.027325 5.561099 5.560413 5.144147 6.346728 5.543504 6.359655 5.943828 6.509001 2.449553 0.000000 8.139199 6.779975 4.387691 5.831962 4.215418 7.059264 3.806481 5.826164 4.369166 4.943074 6.304228 2.467622 5.034846 2.849258 6.278385 6.443824 1.393549 2.447797 7.409992 7.484829 6.528777 6.355259 0.000000 7.436462 6.011209 5.215472 6.489735 3.678146 6.412933 4.303703 6.835259 5.431687 5.117107 7.070378 2.864751 4.793285 2.462398 6.538509 6.079099 2.453990 1.391799 7.480878 7.284846 7.291181 6.710521 1.434203 0.000000 10.091112 9.847827 3.420567 2.803251 7.289879 9.333299 4.603177 1.106679 2.163138 5.603480 2.193638 5.243676 6.883824 6.572737 5.692928 7.976486 5.059373 7.450146 6.960313 8.019744 2.875735 4.242835 6.166032 7.279989 0.000000 9.241964 9.070557 2.703043 3.461076 6.826298 8.490004 4.013335 1.110601 2.197056 4.713552 2.181879 5.059580 6.133280 6.363731 4.457093 7.047703 5.245220 7.489586 5.659013 6.868365 4.098281 4.614785 6.555744 7.573308 1.769832 0.000000 9.256829 8.509609 2.143019 3.962956 5.966675 8.269916 3.238149 2.185914 1.108829 4.540449 3.515814 3.615293 5.732946 5.069706 5.022301 6.998523 3.177471 5.881539 6.415778 7.297461 4.521433 5.219455 4.360480 5.601862 2.410030 2.598267 0.000000 8.338363 7.803457 2.113417 2.570463 5.053381 7.467735 2.697085 2.152803 1.102817 3.974232 2.701042 2.862136 4.973312 4.149760 4.665067 6.276316 2.651038 4.916173 6.003250 6.709705 3.340574 3.666357 3.753452 4.760191 2.547811 3.082053 1.801016 0.000000 9.113611 9.450681 4.062774 2.166674 7.194803 8.644967 4.924743 2.187298 3.527589 5.339605 1.120371 5.869838 6.536308 6.891361 5.020594 7.286587 6.248300 7.960110 5.957248 7.047139 2.692686 2.927070 7.409288 8.184210 2.544268 2.468366 4.351650 3.751111 0.000000 7.413775 7.666815 2.765670 2.098534 5.468715 6.881522 3.333958 2.174930 2.807449 3.582351 1.106962 4.387443 4.753090 5.294380 3.358697 5.517310 5.059957 6.475932 4.367107 5.368180 3.388976 2.527772 6.275208 6.891515 3.097681 2.520071 3.853504 3.013738 1.787368 0.000000 7.280823 6.857796 1.021573 4.139590 4.816641 6.388663 2.051700 2.572497 2.110127 2.582920 3.165691 3.357411 4.027015 4.532376 2.514317 4.964059 3.978130 5.817321 3.861507 4.922902 5.302421 4.880938 5.368968 6.160640 3.588012 2.367732 2.674029 2.953383 3.932221 2.695759 0.000000 6.068709 6.112229 2.611518 4.808570 4.678103 5.382806 2.797796 3.884941 3.801712 2.205221 3.790031 4.222350 3.497011 4.936372 1.096891 3.905190 5.277470 6.362015 2.137394 3.423101 6.152672 5.048890 6.593153 7.061827 4.980900 3.562749 4.542504 4.419712 4.322728 2.857873 1.902843 0.000000 8.441767 7.312215 2.722729 4.760001 4.671414 7.347486 2.799135 3.999550 2.480603 4.220829 4.835858 2.196999 4.925637 3.477380 5.264479 6.350560 1.092360 3.927427 6.586536 7.058718 5.469199 5.659650 2.146512 3.437713 4.338207 4.602730 2.257022 2.238493 5.888275 4.915441 3.657454 5.251231 0.000000 5.665239 4.267680 5.904611 7.157631 2.563514 4.762349 4.643775 7.784680 6.517382 4.833201 7.693815 3.468366 3.919621 2.162999 6.214373 4.852770 3.929807 1.093980 6.791531 6.206501 8.200046 6.963755 3.456463 2.181820 8.443461 8.437837 6.946661 5.921919 8.769417 7.234762 6.692315 7.015314 5.020265 0.000000 4.911466 5.611755 4.958438 6.647033 5.324728 4.628810 4.698148 6.205454 6.203302 3.462266 5.760591 5.932930 3.972172 6.129788 2.165669 3.420415 7.222938 7.530065 1.094099 2.183449 8.043350 6.418475 8.398792 8.536445 7.294009 5.855066 6.981510 6.684808 6.083593 4.692988 4.338565 2.455849 7.421215 7.883279 0.000000 2.580805 3.713932 6.229023 7.861135 4.568692 2.622205 5.409298 7.918047 7.569359 3.959232 7.367360 6.194857 3.474627 5.782964 3.440951 2.151161 7.621257 6.963601 2.200176 1.093751 9.328258 7.325365 8.504366 8.218254 9.016576 7.818988 8.371782 7.779526 7.884563 6.270005 5.943819 4.327858 8.145731 6.963824 2.531434 0.000000 10.432563 10.746320 5.648465 2.174087 8.215796 10.014809 6.310368 3.679196 4.671165 6.974431 2.817002 6.772266 7.926822 7.679791 7.044409 8.828065 6.814589 8.392216 8.011063 8.863975 1.119776 2.800004 7.630506 8.367435 3.372334 4.446183 5.358234 4.327510 2.575434 3.723304 5.907034 6.562786 6.508364 9.169850 8.299894 9.715718 0.000000 10.517205 10.444109 4.778310 2.133341 7.730570 9.893006 5.566021 2.815690 3.504099 6.546187 2.722466 5.858784 7.568462 6.951440 6.836459 8.681059 5.590973 7.572781 8.015361 8.877125 1.103938 3.408287 6.375780 7.319619 2.204662 3.760204 3.945073 3.114169 2.969709 3.766193 5.203262 6.340194 5.113385 8.475855 8.435765 9.844470 1.798394 0.000000 10.088917 10.180551 5.513234 2.118657 7.490972 9.598975 5.917547 4.071583 4.483835 6.750863 3.415954 5.995633 7.498192 6.780739 7.180686 8.552378 5.853501 7.235052 8.227020 8.869485 1.104307 2.662348 6.410161 7.064207 3.795654 5.092655 5.126206 3.754390 3.736735 4.203541 6.061703 6.911116 5.687703 7.989584 8.731599 9.780064 1.799860 1.781546 0.000000 8.173100 8.873443 5.310469 2.180854 6.700504 7.978731 5.486911 4.323982 5.000367 5.641746 2.826482 6.053748 6.308225 6.566067 5.626633 6.919327 6.621850 7.412148 6.269698 6.896435 2.800019 1.119021 7.469019 7.815341 4.706508 4.985654 6.023978 4.614312 2.857788 2.891630 5.507924 5.446873 6.690117 7.968313 6.579308 7.611587 2.689133 3.829432 3.105041 0.000000 8.000503 8.397958 5.184299 2.120808 5.975600 7.691450 5.111299 4.589488 4.773378 5.507021 3.412777 5.244952 5.950656 5.621507 5.939606 6.785808 5.634572 6.190137 6.724715 7.121423 2.671491 1.104559 6.222558 6.460410 4.892516 5.506318 5.731764 4.032547 3.910076 3.557951 5.696022 5.963243 5.855270 6.726749 7.288248 7.925834 3.125110 3.659516 2.405680 1.797346 0.000000 6.645772 7.138179 4.081062 2.124067 4.899490 6.317215 3.923727 3.968484 4.125071 4.005144 2.694644 4.430662 4.552727 4.818465 4.243890 5.263552 5.200199 5.739832 4.960448 5.436019 3.401813 1.104252 6.064376 6.288147 4.643592 4.662129 5.214064 3.683854 3.312098 2.290870 4.411978 4.313968 5.452814 6.280812 5.503674 6.248729 3.820041 4.235665 3.653284 1.801149 1.784925 0.000000 9.230562 7.824773 5.058411 6.331026 5.307466 8.143483 4.697113 6.218606 4.791893 5.927852 6.841374 3.458256 6.107679 3.943545 7.213898 7.523100 2.159141 3.434074 8.399062 8.538550 6.819033 6.993878 1.095305 2.194141 6.382691 6.966751 4.572341 4.178563 7.911323 6.959759 6.034992 7.431868 2.467383 4.360164 9.359171 9.568859 7.935813 6.526868 6.648103 8.101528 6.810401 6.839670 0.000000 8.123417 6.637740 6.288333 7.353840 4.553573 7.146555 5.398951 7.810011 6.418201 6.182903 8.038563 3.960079 5.758135 3.456564 7.609817 6.972070 3.439903 2.161481 8.510035 8.231190 8.044087 7.535731 2.194349 1.095482 8.179384 8.585451 6.527415 5.693347 9.142932 7.908074 7.243160 8.153370 4.331574 2.527637 9.576525 9.121433 9.129084 8.064658 7.703438 8.637546 7.166969 7.169601 2.520632 0.000000 C18H20N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:21,22,23,24,19,8,17,15,18,20,9,11,12,10,14,16,7,13,3,5,4,6,1,2/E:(1,2)(23,24)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:44O1O1NNN2NC3CCC3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;;s3s8;s7;s4s8;s7;s5s10;s5s12;s10;s6s13;s12;s14;s15;s16s19;s4;s4;s17;s18s23;s8;s8;s9;s9;s11;s11;s3;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3127487 0.1646103 0.1296171 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= 17020 NPrTT= 87300 LenC2= 14758 LenP2D= 46168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.07D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 269 269 269 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1065.38856515910 -1065.46486659831 -0.076301439212 -1063.95449554712 1.510371051193 -1065.56988468987 -1.615389142749 -1065.39333060962 0.176554080251 -1065.75614870947 -0.362818099855 -1065.62291082656 0.133237882910 -1065.81883924684 -0.195928420279 -1065.87415447872 -0.055315231883 -1065.87987720697 -0.005722728248 -1065.88149605678 -0.001618849805 -1065.88172999794 -0.000233941166 -1065.88174548488 -0.000015486937 -1065.88196478620 -0.000219301320 -1065.88195517181 0.000009614392 -1065.88196613452 -0.000010962714 -1065.88196652793 -0.000000393406 -1065.88196678969 -0.000000261764 -1065.88196692573 -0.000000136038 -1065.88196695308 -0.000000027352 -1065.88196695397 -0.000000000892 -1065.88196695401 -0.000000000041 -1065.88196695408 -0.000000000064 -1065.88196695 23 1.060728067823e+03 -6.495780559999e+03 2.362396745805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944331. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.18D+03 2.44D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 7.70D+02 1.06D+01. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.85D+00 1.16D-01. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.42D-03 2.23D-03. 88 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.20D-07 3.39D-05. 17 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.38D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 4.63D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 636 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.228 36.056 309.361 -45.645 25.589 163.308 619.716 74.601 707.066 -168.976 63.665 339.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5506.600S 2017-04-28T04:41:20.000+02:00 -18.78411 -18.78075 -14.19198 -14.04160 -14.00175 -13.98785 -9.98035 -9.96416 -9.96064 -9.94824 -9.94639 -9.93837 -9.93612 -9.93547 -9.93331 -9.92975 -9.92849 -9.92126 -9.92054 -9.91722 -9.91659 -9.91435 -9.91359 -9.90540 -1.09045 -0.93442 -0.88838 -0.86624 -0.84639 -0.80030 -0.77206 -0.75073 -0.72589 -0.70551 -0.69191 -0.67529 -0.64667 -0.64195 -0.63411 -0.60217 -0.59043 -0.57635 -0.55197 -0.53043 -0.52716 -0.52030 -0.49230 -0.48187 -0.45941 -0.45578 -0.45172 -0.44325 -0.43746 -0.43445 -0.42858 -0.42315 -0.41605 -0.41178 -0.40573 -0.39739 -0.38623 -0.38425 -0.38123 -0.37341 -0.35833 -0.35395 -0.35185 -0.35046 -0.33952 -0.33679 -0.33170 -0.32081 -0.31875 -0.31588 -0.31054 -0.30317 -0.29405 -0.25395 -0.25019 -0.23991 -0.23527 -0.23222 -0.21632 -0.19940 -0.18255 -0.17314 -0.11982 -0.09700 -0.06014 -0.04307 -0.01074 0.00429 0.02769 0.06158 0.06749 0.07322 0.07988 0.08098 0.08464 0.09271 0.10295 0.10475 0.11022 0.11837 0.11877 0.12189 0.13106 0.13228 0.13619 0.14514 0.14963 0.15140 0.15770 0.16159 0.16755 0.17075 0.17668 0.17965 0.18657 0.19362 0.19592 0.19940 0.20364 0.20984 0.21436 0.21840 0.22262 0.23060 0.23097 0.23341 0.23885 0.24839 0.25747 0.26275 0.26742 0.27093 0.27804 0.28138 0.28645 0.28859 0.30419 0.30705 0.31185 0.31841 0.32326 0.33390 0.33707 0.34097 0.34331 0.34862 0.34989 0.35437 0.35610 0.36096 0.36560 0.36830 0.37087 0.37250 0.37645 0.38346 0.38471 0.39028 0.39197 0.40540 0.41052 0.41236 0.41838 0.42350 0.44637 0.44999 0.45502 0.45962 0.46111 0.47144 0.48059 0.49099 0.49291 0.51347 0.52090 0.52618 0.53465 0.54439 0.55546 0.56048 0.58323 0.59598 0.60292 0.60897 0.61603 0.61968 0.63325 0.64160 0.64618 0.65599 0.66321 0.67112 0.68984 0.69804 0.70106 0.72060 0.74721 0.75369 0.77765 0.79739 0.80830 0.81124 0.82492 0.83795 0.84558 0.85754 0.87625 0.89312 0.89625 0.91351 0.92382 0.93175 0.93710 0.94027 0.94788 0.96396 0.97273 0.98698 0.99265 1.00446 1.01531 1.02903 1.04726 1.05840 1.07127 1.08421 1.11187 1.12340 1.12859 1.14190 1.15172 1.15825 1.16674 1.17716 1.19637 1.21273 1.22229 1.24130 1.24750 1.25350 1.28379 1.30143 1.34394 1.37208 1.38882 1.45054 1.47395 1.47989 1.51477 1.54405 1.59048 1.73057 22.24669 22.44335 22.48507 22.51513 22.53170 22.55715 22.56896 22.58643 22.60246 22.60820 22.63193 22.64383 22.67873 22.68797 22.69166 22.74900 22.76949 22.78206 31.34960 31.50633 31.51600 31.59011 41.47360 41.55463 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214565 -0.167708 -0.411324 -0.102897 -0.012397 0.011970 0.308945 -0.479474 -0.364139 0.290540 -0.328897 0.223326 -0.216667 -0.085335 -0.370293 0.332614 -0.306403 -0.316436 -0.274700 -0.378683 -0.616665 -0.608102 -0.290651 -0.229174 0.220976 0.201402 0.212320 0.282538 0.197316 0.213054 0.291054 0.193431 0.251875 0.273724 0.236951 0.273561 0.192709 0.221510 0.230074 0.191089 0.225934 0.235302 0.228694 0.233602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N C C C C C C C C C C C C C C C C C C -0.214565 -0.167708 -0.120270 -0.102897 -0.012397 0.011970 0.308945 -0.057096 0.130719 0.290540 0.081473 0.223326 -0.216667 -0.085335 -0.176862 0.332614 -0.054528 -0.042712 -0.037750 -0.105122 0.027628 0.044222 -0.061958 0.004428 0.00000 3.92637377e+00 -9.54376155e-01 -1.21985003e+00 2.99227577e+02 3.60564494e+01 3.09360983e+02 -4.56454912e+01 2.55887952e+01 1.63307802e+02 -9.0585 0.0002 0.0005 0.0006 2.6157 7.3984 12.6410 20.1398 36.3411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4546 19.9755 36.3194 41.7940 52.0705 66.9035 79.2221 104.9896 135.8203 153.1571 163.2196 196.0409 213.6582 225.1411 236.6538 238.7280 269.9779 299.9868 314.4994 326.7204 335.6172 357.1745 376.7253 388.6187 409.7346 419.1803 451.6353 461.3760 500.2664 509.4440 519.3974 555.4461 574.4223 579.0211 605.0749 636.2142 648.5100 665.3152 695.6911 705.2111 737.2949 739.9301 770.8167 772.0358 795.4018 814.1811 828.2465 841.7966 875.8030 881.2397 886.8059 910.9188 949.2351 962.3812 964.0683 966.9067 995.6059 1001.8383 1025.7573 1035.6088 1055.9746 1075.1022 1081.9842 1085.3133 1094.0865 1115.9912 1134.6215 1153.5367 1160.3064 1172.9290 1191.1085 1203.8724 1212.2100 1224.0605 1252.2544 1263.6488 1267.6197 1270.2633 1293.8521 1298.3072 1338.1368 1347.0380 1349.5544 1366.1233 1370.0361 1376.0379 1399.6670 1420.2572 1429.0467 1436.2400 1442.1577 1451.5849 1457.3492 1463.2224 1464.7238 1471.3897 1475.7418 1476.3632 1481.5379 1486.1029 1509.0462 1523.9536 1550.9692 1556.3765 1607.5083 1626.4008 2851.6525 2858.0430 2874.5255 2963.7672 2975.9850 3014.5796 3025.0265 3027.8327 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