Gaussian 09 GINC-KIMIK2032 CBGUSER 000283570 EM64L-G09RevD.01 27-Mar-2018 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 256.13079999999985 0 1 AuxInfo=1/0/N:17,14,19,16,13,12,11,15,18,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,8.3,9.3,11.2,12.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s8;s15;s7s16;s5s9s16;s8s9;s10;s11;s12;s13;s14;s14;s7;s2;s3;s17;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30368.inp" -scrdir="/scratch/" chk=000283570.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 000283570 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 19 10 13 11 27 12 28 14 30 18 7 10 15 17 26 15 19 18 19 11 20 12 21 13 22 14 23 24 25 16 17 18 29 31 1.4353 1.4576 1.4084 1.0077 1.4375 0.9837 1.4349 0.9794 1.2083 1.4217 1.487 1.4469 1.3788 1.0273 1.3237 1.4288 1.4435 1.3121 1.5576 1.1239 1.5553 1.1123 1.5417 1.1075 1.5387 1.1133 1.1013 1.1159 1.4553 1.3865 1.4723 1.0865 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 7 7 10 6 6 17 15 18 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 24 6 6 8 15 15 17 7 7 16 5 5 9 8 8 9 1 2 3 4 6 6 6 7 7 7 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 27 28 30 10 15 15 17 26 26 19 19 6 11 20 11 20 20 10 12 21 12 21 21 11 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 8 16 16 17 18 18 16 29 29 9 16 16 9 31 31 111.7314 110.9689 110.3726 111.0245 118.7655 105.2906 121.1175 110.6611 118.8666 130.4564 112.8082 122.1604 109.551 107.1567 106.6224 110.7532 108.1879 114.4208 110.8302 110.4426 104.0981 103.9709 113.4311 114.2254 110.2985 105.5118 109.6395 104.6333 112.1983 114.2636 107.2358 105.3752 104.6616 114.0061 112.4174 112.2935 111.1864 110.6347 103.2848 112.3393 109.3049 109.6989 126.7076 106.7658 126.3989 107.9384 117.9419 134.1178 108.7919 122.3415 128.8638 121.6308 124.621 113.7476 126.9297 113.1038 119.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 27 27 27 28 28 28 30 30 30 10 10 15 15 7 7 7 15 15 15 7 7 10 10 6 6 26 26 19 19 15 15 19 19 18 18 1 1 1 6 6 6 20 20 20 2 2 2 10 10 10 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 23 23 23 6 6 8 8 15 15 18 18 15 15 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 7 7 7 7 10 10 10 10 10 10 15 15 15 15 17 17 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 6 11 20 12 14 23 10 12 21 11 13 22 13 24 25 17 26 17 26 1 11 20 1 11 20 8 16 8 16 16 29 16 29 6 16 9 31 5 16 8 31 2 12 21 2 12 21 2 12 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 17 18 17 18 7 29 7 29 5 9 5 9 110.0727 -10.1372 -133.0748 -4.7107 117.0978 -124.3072 62.1287 -52.5476 -175.5803 81.5887 -165.9413 -42.4469 -96.2435 29.3159 146.6384 146.8661 -34.4369 7.2901 -174.0129 -49.8503 68.14 -165.7123 83.212 -158.7978 -32.65 176.7535 -7.164 38.3557 -145.5617 -4.4735 174.97 177.0262 -3.5303 174.1377 -1.2007 1.2629 -179.2625 179.8511 -0.4257 -0.4669 -179.909 -98.2042 20.4642 145.1208 142.3554 -98.9761 25.6805 19.7639 138.4324 -96.911 -150.6606 96.3052 -28.1147 90.4054 -22.6288 -147.0487 -33.7389 -146.7731 88.807 -98.9893 144.7756 15.5083 17.406 -98.8291 131.9036 140.4994 24.2643 -105.003 -93.5281 141.8679 19.8567 23.7858 -100.8182 137.1706 153.1153 28.5113 -93.4998 4.7486 -175.6809 -179.1532 0.4173 -0.2838 -179.6799 -179.7552 0.8486 -179.8307 0.4557 -0.3999 179.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9591 NPrTT= 49890 LenC2= 8520 LenP2D= 28284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.54D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00284 0.00405 0.00871 0.01032 0.01194 0.01293 0.01307 0.01465 0.01740 0.01835 0.02055 0.02113 0.02437 0.03234 0.03532 0.03927 0.04126 0.04428 0.04903 0.05099 0.05356 0.05423 0.05922 0.06154 0.06336 0.06468 0.06778 0.07080 0.07514 0.08434 0.08627 0.11774 0.11884 0.13819 0.14368 0.15027 0.15867 0.16097 0.16504 0.17419 0.18606 0.19375 0.21042 0.22288 0.22857 0.23062 0.23989 0.24481 0.24770 0.25064 0.25152 0.25709 0.27013 0.28213 0.30196 0.31103 0.31472 0.31663 0.32034 0.32303 0.32440 0.32893 0.33173 0.33396 0.33763 0.35069 0.35231 0.35463 0.36638 0.37778 0.39147 0.40287 0.40515 0.41114 0.43177 0.44888 0.46829 0.47290 0.50772 0.51624 0.52365 0.57716 0.57962 0.59776 0.86731 1.10401 RFO step: Lambda=-1.13536658D-07. 1 2 3 0.00103125 0.00000112 0.00000000 0.00000072 0.00000030 0.00000030 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 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 2.81205 2.82277 2.73588 1.91414 2.81509 1.86853 2.79250 1.87363 2.39753 2.65870 2.74806 2.64864 2.58678 1.97236 2.53826 2.65051 2.70284 2.53541 2.94863 2.08440 2.94277 2.08223 2.92283 2.08602 2.91331 2.08962 2.08315 2.08782 2.72290 2.65108 2.79546 2.05524 2.07231 1.92013 1.90127 1.91894 1.88125 2.15810 1.87859 2.22086 1.90731 2.04564 2.33016 1.93231 2.09859 1.93860 1.83287 1.88339 2.01950 1.83093 1.95665 1.95500 1.93193 1.85244 1.80210 1.95236 1.97279 1.95280 1.86610 1.91445 1.82149 1.92670 1.98075 1.85878 1.86249 1.90269 2.00952 1.90577 1.92092 1.93449 1.85415 1.91389 1.94335 1.91316 1.90379 2.19613 1.87165 2.21540 1.86540 2.06898 2.34873 1.90116 2.11812 2.26390 2.14611 2.15098 1.98609 2.26495 1.98668 2.03156 1.86819 -0.32710 -2.41711 -0.02600 2.12896 -2.08015 1.19690 -0.80407 -2.95085 1.48890 -2.81017 -0.65541 1.37210 -2.79755 -0.74251 2.94627 -0.20670 0.03083 -3.12213 -1.13800 0.94912 3.11477 1.73181 -2.46426 -0.29860 3.10958 -0.03459 0.20468 -2.93949 -0.01432 3.12245 3.14122 -0.00520 3.13504 -0.00347 -0.00507 3.13595 -3.13837 0.00403 0.00456 -3.13646 -1.53625 0.54293 2.66950 2.60293 -1.60108 0.52549 0.50426 2.58344 -1.57318 -2.73150 1.54012 -0.59416 1.45661 -0.55495 -2.68923 -0.65616 -2.66772 1.48118 -1.70339 2.51938 0.34872 0.36820 -1.69222 2.42031 2.46660 0.40618 -1.76448 -0.91179 -2.97180 1.20325 1.14655 -0.91346 -3.02160 -2.97395 1.24923 -0.85891 0.02606 -3.12737 -3.11814 0.01161 -0.00733 3.13962 -3.13432 0.01263 3.13140 -0.01100 -0.02610 3.11469 -0.00004 -0.00005 -0.00005 -0.00002 0.00006 0.00002 0.00001 0.00001 -0.00009 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00004 -0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00002 -0.00006 -0.00002 -0.00009 0.00004 0.00003 -0.00001 0.00007 -0.00010 0.00000 0.00013 0.00009 -0.00006 -0.00006 0.00005 -0.00004 0.00002 0.00007 0.00000 -0.00008 -0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00004 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-0.00025 -0.00029 -0.00032 0.00095 0.00081 0.00077 0.00094 0.00080 0.00076 0.00086 0.00071 0.00068 0.00064 0.00047 0.00057 0.00071 0.00054 0.00064 0.00088 0.00071 0.00081 0.00004 0.00006 0.00006 0.00007 0.00009 0.00007 0.00007 0.00005 0.00005 -0.00002 0.00007 0.00000 -0.00006 -0.00018 -0.00011 0.00003 0.00017 0.00003 0.00002 -0.00009 -0.00007 -0.00003 -0.00006 -0.00012 0.00004 -0.00007 0.00003 -0.00012 -0.00010 0.00006 0.00007 -0.00001 -0.00006 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00002 0.00000 0.00009 0.00000 -0.00001 0.00012 0.00003 -0.00015 0.00014 -0.00018 0.00010 0.00029 -0.00006 0.00000 0.00007 -0.00004 -0.00001 -0.00021 0.00009 0.00003 -0.00008 0.00016 0.00001 0.00008 -0.00008 0.00001 0.00008 -0.00006 -0.00003 -0.00005 -0.00012 0.00008 -0.00006 0.00013 0.00000 0.00000 0.00017 0.00000 0.00022 -0.00024 -0.00014 0.00003 0.00006 -0.00004 0.00021 -0.00012 -0.00013 0.00000 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00004 0.00005 -0.00005 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-0.00018 -0.00056 -0.00039 -0.00047 -0.00042 -0.00026 -0.00033 0.00191 0.00142 0.00160 0.00176 0.00127 0.00144 0.00180 0.00131 0.00148 0.00054 0.00015 0.00036 0.00087 0.00047 0.00069 0.00076 0.00037 0.00058 -0.00036 -0.00017 -0.00013 0.00007 0.00007 0.00010 -0.00017 -0.00014 0.00007 0.00006 0.00033 0.00032 2.81198 2.82259 2.73571 1.91420 2.81519 1.86853 2.79244 1.87358 2.39750 2.65867 2.74807 2.64842 2.58682 1.97242 2.53838 2.65033 2.70269 2.53552 2.94866 2.08441 2.94278 2.08223 2.92266 2.08600 2.91331 2.08961 2.08320 2.08784 2.72292 2.65104 2.79552 2.05524 2.07232 1.92024 1.90122 1.91887 1.88167 2.15788 1.87867 2.22107 1.90727 2.04560 2.33026 1.93231 2.09856 1.93819 1.83309 1.88356 2.01937 1.83100 1.95674 1.95529 1.93178 1.85238 1.80212 1.95222 1.97283 1.95276 1.86605 1.91451 1.82133 1.92677 1.98087 1.85876 1.86276 1.90248 2.00979 1.90568 1.92070 1.93452 1.85435 1.91382 1.94354 1.91297 1.90362 2.19614 1.87168 2.21536 1.86538 2.06894 2.34878 1.90115 2.11811 2.26391 2.14617 2.15087 1.98614 2.26499 1.98671 2.03149 1.87018 -0.32485 -2.41515 -0.02854 2.12688 -2.08246 1.19450 -0.80657 -2.95329 1.48921 -2.81010 -0.65520 1.37318 -2.79609 -0.74118 2.94610 -0.20554 0.03036 -3.12128 -1.13786 0.94913 3.11487 1.73229 -2.46390 -0.29817 3.10986 -0.03408 0.20471 -2.93924 -0.01407 3.12267 3.13985 -0.00660 3.13513 -0.00365 -0.00487 3.13598 -3.13842 0.00398 0.00446 -3.13636 -1.53732 0.54185 2.66841 2.60231 -1.60171 0.52486 0.50357 2.58273 -1.57389 -2.73178 1.54001 -0.59434 1.45605 -0.55534 -2.68969 -0.65658 -2.66798 1.48085 -1.70148 2.52080 0.35031 0.36996 -1.69095 2.42175 2.46840 0.40749 -1.76299 -0.91125 -2.97165 1.20361 1.14741 -0.91299 -3.02091 -2.97318 1.24960 -0.85832 0.02570 -3.12754 -3.11827 0.01167 -0.00726 3.13972 -3.13449 0.01249 3.13147 -0.01093 -0.02577 3.11501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.005351 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.904206e-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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 19 10 13 11 27 12 28 14 30 18 7 10 15 17 26 15 19 18 19 11 20 12 21 13 22 14 23 24 25 16 17 18 29 31 1.4881 1.4937 1.4478 1.0129 1.4897 0.9888 1.4777 0.9915 1.2687 1.4069 1.4542 1.4016 1.3689 1.0437 1.3432 1.4026 1.4303 1.3417 1.5603 1.103 1.5572 1.1019 1.5467 1.1039 1.5417 1.1058 1.1024 1.1048 1.4409 1.4029 1.4793 1.0876 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 11 12 14 7 7 10 6 6 17 15 18 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 24 6 6 8 15 15 17 7 7 16 5 5 9 8 8 9 1 2 3 4 6 6 6 7 7 7 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 27 28 30 10 15 15 17 26 26 19 19 6 11 20 11 20 20 10 12 21 12 21 21 11 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 8 16 16 17 18 18 16 29 29 9 16 16 9 31 31 110.0155 108.935 109.9473 107.7879 123.6499 107.6356 127.246 109.2808 117.2064 133.5085 110.7131 120.2401 111.0738 105.0156 107.9103 115.7088 104.9046 112.1079 112.0135 110.6913 106.1372 103.2525 111.8622 113.0324 111.8874 106.9195 109.69 104.3638 110.3917 113.4888 106.5004 106.7126 109.0163 115.1369 109.1924 110.0608 110.838 106.2353 109.6576 111.3456 109.616 109.0792 125.829 107.2379 126.9329 106.8795 118.5437 134.572 108.9284 121.3592 129.7117 122.9633 123.2421 113.7947 129.7718 113.8281 116.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 10 10 10 27 27 27 28 28 28 30 30 30 10 10 15 15 7 7 7 15 15 15 7 7 10 10 6 6 26 26 19 19 15 15 19 19 18 18 1 1 1 6 6 6 20 20 20 2 2 2 10 10 10 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 23 23 23 6 6 8 8 15 15 18 18 15 15 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 7 7 7 7 10 10 10 10 10 10 15 15 15 15 17 17 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 6 11 20 12 14 23 10 12 21 11 13 22 13 24 25 17 26 17 26 1 11 20 1 11 20 8 16 8 16 16 29 16 29 6 16 9 31 5 16 8 31 2 12 21 2 12 21 2 12 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 17 18 17 18 7 29 7 29 5 9 5 107.0396 -18.7415 -138.4901 -1.4899 121.9806 -119.1836 68.5771 -46.0696 -169.0713 85.3078 -161.0107 -37.5522 78.6157 -160.2879 -42.5426 168.8087 -11.8428 1.7664 -178.8851 -65.2026 54.3803 178.4631 99.2256 -141.1914 -17.1087 178.1661 -1.9817 11.7273 -168.4204 -0.8202 178.9033 179.9787 -0.2978 179.6247 -0.1988 -0.2906 179.6769 -179.8151 0.2308 0.2612 -179.7057 -88.0206 31.1075 152.9509 149.137 -91.7349 30.1085 28.892 148.0201 -90.1365 -156.5036 88.2422 -34.0428 83.4577 -31.7964 -154.0815 -37.5952 -152.8493 84.8656 -97.5972 144.3497 19.98 21.0963 -96.9569 138.6734 141.3257 23.2726 -101.0971 -52.2418 -170.2715 68.9411 65.6923 -52.3375 -173.1248 -170.3947 71.5756 -49.2118 1.4933 -179.1852 -178.6565 0.665 -0.4201 179.8868 -179.5834 0.7235 179.416 -0.63 -1.4954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.13079999999985 AuxInfo=1/0/N:17,14,19,16,13,12,11,15,18,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,8.3,9.3,11.2,12.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s8;s15;s7s16;s5s9s16;s8s9;s10;s11;s12;s13;s14;s14;s7;s2;s3;s17;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.207482 0.000000 3.165383 3.625285 0.000000 3.157263 2.843668 4.099893 0.000000 6.231971 8.329035 7.212310 9.373812 0.000000 2.387367 3.639858 3.403151 5.074687 4.704939 0.000000 2.870348 4.477969 2.858207 5.565285 4.409755 1.421687 0.000000 3.821152 5.092268 5.842566 6.496969 4.147810 2.476926 3.569370 0.000000 5.640931 7.412740 7.365282 8.636315 2.318021 4.164445 4.601421 2.452770 0.000000 1.435270 2.443303 3.167992 3.668037 6.014722 1.486978 2.503386 3.109241 5.217753 0.000000 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1.440897 0.000000 4.205933 5.803243 3.967205 6.843519 3.160049 2.263863 1.368863 3.589930 3.817514 3.647521 4.440704 4.685043 4.827095 6.320498 2.284329 1.402888 0.000000 5.687320 7.275886 6.446382 8.326062 1.268721 3.678160 3.720200 2.963488 1.430283 5.020304 6.177676 6.839184 6.773040 8.089277 2.510276 1.479293 2.658814 0.000000 5.207372 6.454921 6.906225 7.435988 3.572623 3.615002 4.472848 1.402589 1.341682 4.447717 5.759070 6.774859 6.579841 7.595050 2.259217 2.709812 4.073520 2.403896 0.000000 2.107257 2.604806 4.212169 3.605007 6.295835 2.038753 3.367722 2.603702 5.021175 1.103017 2.224141 3.377883 3.278183 4.022336 2.606967 3.980094 4.283062 5.099784 4.000995 0.000000 3.358740 2.048633 2.681065 4.313172 6.956802 2.685525 3.095161 4.510467 6.428732 2.220191 1.101869 2.231999 3.406443 4.433384 3.844370 4.663873 4.272261 6.016661 5.775539 2.790521 0.000000 3.339587 2.569398 2.132090 3.110286 8.778092 4.312510 4.367367 6.435164 8.439507 3.390019 2.200337 1.103874 2.229754 2.711922 5.696284 6.442407 5.726017 7.908819 7.782223 4.188496 2.746292 0.000000 2.128480 4.205645 2.411928 3.435260 7.556837 3.711160 3.548267 5.739840 7.402489 3.171579 3.317620 2.177043 1.105781 2.183797 4.893793 5.409063 4.681626 6.784778 6.919935 4.095662 4.120330 2.836534 0.000000 3.409555 3.860101 3.891255 2.075990 9.876625 5.479144 5.707266 7.252545 9.344230 4.339465 3.874382 2.831522 2.197514 1.102354 6.715450 7.567057 6.994949 8.957381 8.584697 4.930461 4.825420 2.530997 2.617557 0.000000 2.746882 4.412096 4.516903 2.121971 9.216913 5.141497 5.527927 6.531164 8.534248 4.080764 4.284366 3.541167 2.177378 1.104829 6.140524 7.017525 6.655193 8.272728 7.761304 4.513412 5.353381 3.762114 2.449955 1.797789 0.000000 3.083633 4.330145 1.747698 5.288285 5.376296 2.100368 1.043729 4.477451 5.649819 2.713518 2.885796 2.638493 3.085253 4.621065 3.233493 3.287472 2.220450 4.737652 5.475262 3.737981 2.868449 3.613069 2.970745 5.087841 5.164912 0.000000 2.918190 1.012922 4.005203 1.765081 8.842517 4.157739 4.972169 5.438125 7.824546 2.752075 2.018355 2.552831 2.804923 2.685039 5.237273 6.430073 6.254897 7.734085 6.836291 2.840500 2.892646 2.546538 3.901497 3.118865 3.610652 4.709277 0.000000 4.119713 4.015427 0.988781 5.131325 7.603893 3.962904 3.333046 6.368184 7.839837 3.835736 2.920339 2.049846 3.292408 4.464589 5.284821 5.541478 4.481076 6.987561 7.522468 4.853956 2.774104 2.290793 3.322688 4.422223 5.309072 2.364368 4.398142 0.000000 5.055441 6.663155 4.307566 7.663994 3.217322 3.293861 2.146190 4.629540 4.482492 4.614277 5.251429 5.285894 5.477731 6.999631 3.352508 2.258458 1.087586 3.143482 4.963232 5.328537 5.016196 6.270303 5.157307 7.580065 7.314301 2.658966 7.116444 4.711860 0.000000 2.584461 3.066385 4.996299 0.991480 9.055346 4.679832 5.570801 5.542006 7.880714 3.309724 3.519860 3.639146 2.802610 2.015415 5.527921 6.745112 6.723408 7.925670 6.845722 3.222626 4.587271 3.869886 3.717372 2.873319 2.271280 5.446624 2.181412 5.688312 7.612102 0.000000 5.863302 6.942777 7.817064 7.852660 4.445087 4.515245 5.495329 2.100621 2.076316 5.136043 6.437553 7.543813 7.294960 8.165347 3.238975 3.806407 5.165422 3.379286 1.096621 4.495460 6.496665 8.508078 7.714816 9.187875 8.291395 6.471796 7.281750 8.438073 6.059189 7.176092 0.000000 0.8647224 0.2123079 0.1913813 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= 208 208 208 208 208 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 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 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= 9591 NPrTT= 49890 LenC2= 8518 LenP2D= 28180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.50D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -981.743147414591 -980.465392222979 1.277755191612 -981.586895858066 -1.121503635086 -982.075720238024 -0.488824379959 -982.094089568166 -0.018369330141 -982.103026016699 -0.008936448533 -982.105271568317 -0.002245551619 -982.105640969494 -0.000369401177 -982.105718636980 -0.000077667486 -982.105726686945 -0.000008049965 -982.106106757046 -0.000380070102 -982.106105641719 0.000001115327 -982.106107556523 -0.000001914804 -982.106107669348 -0.000000112826 -982.106107705102 -0.000000035754 -982.106107706441 -0.000000001339 -982.106107706902 -0.000000000461 -982.106107706982 -0.000000000080 -982.106107706973 0.000000000009 -982.106107707 19 9.784759159559e+02 -5.323545390073e+03 1.850530822914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71868200e+00 -5.76187192e-01 1.67784079e+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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008675738 -0.001460504 -0.012842848 -0.018265034 0.025811236 -0.019577426 0.010156642 -0.016957616 0.022642561 -0.010074524 0.024875456 -0.003147609 0.050004056 -0.059643916 0.033671833 0.018916215 -0.005412022 -0.019140593 0.009428551 -0.001805295 0.003230642 0.002965425 0.010758951 -0.010228023 0.016096899 -0.007019783 0.001341155 0.013716359 0.009043934 0.010029896 0.000861353 -0.000003002 -0.002281202 0.000825501 -0.003596588 -0.004769306 -0.007060269 -0.013393991 -0.007930572 0.006041560 -0.014571138 -0.012206991 -0.003174495 -0.007189710 0.020158756 -0.000215070 0.013251595 -0.010724293 -0.012776761 0.002617620 0.000535527 -0.041769555 0.053561459 -0.031822044 -0.026008503 0.007330587 0.000017149 0.002302193 -0.003226187 0.016504257 0.000375744 -0.008274247 -0.004323468 0.003384165 0.003191002 -0.003019864 -0.008015725 0.004709322 0.002715096 -0.000989020 -0.004410414 0.000389961 -0.000141433 -0.007932593 0.009782308 -0.006271261 0.001017401 0.001357914 -0.000254770 -0.000140676 0.007505171 -0.000073264 0.001020276 0.004525994 -0.002053620 -0.000990644 0.001421491 -0.006593328 0.002697948 0.002640519 -0.000013769 -0.003858464 0.003544009 0.059643916 0.015071912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.137382899711 -982.137412995935 -0.000030096224 -982.137410661230 0.000002334705 -982.137647307392 -0.000236646162 -982.137647424013 -0.000000116621 -982.137647675446 -0.000000251433 -982.137647953148 -0.000000277702 -982.137648013353 -0.000000060205 -982.137648015769 -0.000000002416 -982.137648016426 -0.000000000657 -982.137648016442 -0.000000000016 -982.137648016428 0.000000000014 -982.137648016 12 9.779360935758e+02 -5.304724465622e+03 1.841153569055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.845625 -18.824354 -18.816991 -18.782803 -18.711673 -14.112579 -14.111165 -13.991128 -13.969883 -10.032638 -10.019877 -10.006753 -10.004849 -10.000233 -9.992908 -9.986667 -9.980301 -9.952534 -9.927967 -1.029788 -1.008780 -0.997293 -0.976880 -0.955947 -0.917162 -0.880623 -0.832504 -0.786508 -0.761656 -0.751529 -0.725152 -0.672370 -0.629222 -0.619553 -0.599118 -0.588943 -0.548583 -0.544218 -0.533663 -0.522907 -0.497803 -0.486921 -0.481820 -0.474775 -0.455499 -0.449281 -0.442578 -0.432685 -0.429526 -0.416253 -0.404383 -0.389452 -0.380698 -0.375284 -0.359787 -0.345058 -0.336296 -0.326281 -0.323055 -0.319483 -0.304260 -0.283737 -0.277025 -0.264410 -0.258730 -0.246947 -0.236420 -0.190856 -0.188339 -0.172395 -0.094556 -0.039458 -0.030140 -0.023237 -0.015428 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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 1.13245 0.85927 0.94984 0.92154 1.07275 1.15596 1.16263 0.28041 0.33422 0.38349 1.13233 0.85945 0.94393 0.91323 1.15905 1.10416 1.18183 0.36541 0.38971 0.37181 1.13229 0.85955 0.93548 0.92366 1.25850 1.20501 0.98801 0.49438 0.46457 0.23951 1.13232 0.85956 0.94186 0.90935 1.23662 1.04934 1.15918 0.45566 0.32833 0.38527 1.13254 0.85917 0.97534 0.85929 1.19760 1.05733 1.11169 0.35279 0.33369 0.36859 1.15922 0.83093 0.83127 0.71256 1.00231 1.04166 1.01881 0.05180 0.24614 0.19253 1.15922 0.83107 0.84324 0.71568 1.05201 1.00428 1.02237 0.13881 0.24402 0.25689 1.15973 0.83034 0.88057 0.75710 0.98455 0.99002 0.96133 0.08326 0.26495 0.19255 1.15982 0.83028 0.89230 0.73531 1.12155 0.88403 0.90546 0.26891 0.10185 0.12185 1.17448 0.81395 0.75189 0.59220 0.80706 0.84145 0.88157 0.03502 0.12683 0.15778 1.17444 0.81405 0.74191 0.55686 0.83961 0.81188 0.90329 0.05013 0.08333 0.19156 1.17449 0.81400 0.74647 0.59338 0.91273 0.82685 0.79698 0.19523 0.05745 0.08561 1.17447 0.81399 0.74778 0.54818 0.76908 0.94091 0.83796 0.00854 0.18962 0.03555 1.17442 0.81420 0.74460 0.63003 0.93304 0.72481 0.92665 0.15193 0.06469 0.19847 1.17434 0.81403 0.77769 0.22629 0.83068 0.87638 0.87250 -0.02160 0.13671 0.08926 1.17425 0.81397 0.74964 0.46036 0.93051 0.85862 0.86023 -0.03279 0.08728 0.08871 1.17438 0.81406 0.76451 0.54023 0.81695 0.87931 0.89244 0.04522 0.16224 0.16621 1.17451 0.81403 0.78675 0.26561 0.87394 0.80899 0.81435 0.17766 0.12356 0.14033 1.17454 0.81420 0.78868 0.47167 0.84236 0.83484 0.85796 0.20041 0.18537 0.17989 0.50287 0.18207 0.51339 0.20942 0.51218 0.20475 0.51002 0.22555 0.51249 0.25412 0.51278 0.24191 0.45369 0.15082 0.45717 0.17347 0.47864 0.13981 0.50583 0.19514 0.47579 0.13306 0.51535 0.24543 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 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.252573 -0.420924 -0.500965 -0.457488 -0.248031 -0.087226 -0.267581 -0.104412 -0.021359 -0.182240 -0.167059 -0.203206 -0.066077 -0.362838 0.223725 0.009201 -0.255554 0.020261 -0.349916 0.315067 0.277192 0.283071 0.264431 0.233389 0.245310 0.395487 0.369361 0.381557 0.299031 0.391146 0.239222 0.00000 -5.45477664e+00 -8.91169288e-01 1.33359808e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.8647 -2.2651 3.3897 14.4516 -147.1074 -117.7449 -95.0470 17.8097 -2.4577 -1.8465 -27.1410 2.2215 24.9195 17.8097 -2.4577 -1.8465 -291.5503 -37.5287 43.2173 17.2169 -0.0056 8.3312 -31.2542 -5.2968 2.3860 -0.0431 -6821.0523 -822.8668 -727.0643 585.7398 -160.4887 226.3602 140.2979 -82.1879 113.4472 -1154.8349 -986.9522 -249.5514 101.3016 5.2665 57.3554 0 -982.137648 6.239E-9 3.721E-5 -20.1786716,1.6516596,18.527012,13.2410664,-1.8272614,-1.3728152 C01 [X(C10H12N4O5)] -5.4547766 -0.8911693 1.3335981 @ 0.000008321 -0.000032458 0.000074758 -0.000013906 -0.000064690 0.000020848 0.000029042 -0.000072895 0.000008597 0.000059719 -0.000003964 -0.000000242 -0.000067756 0.000056792 -0.000020850 0.000053764 -0.000013901 -0.000096961 -0.000021144 0.000058024 0.000049523 0.000055079 0.000032606 -0.000028063 0.000023369 -0.000034896 0.000064440 -0.000007007 0.000014108 0.000001132 -0.000042549 0.000001833 -0.000018943 -0.000045743 0.000050935 -0.000049394 0.000023661 0.000093413 -0.000084319 -0.000000811 -0.000005344 0.000038958 -0.000046594 -0.000029811 0.000078142 -0.000035124 -0.000031484 0.000036683 0.000035676 -0.000009547 -0.000024845 0.000098919 -0.000007551 0.000000196 -0.000073895 0.000050622 0.000019553 -0.000011413 0.000012342 0.000006150 -0.000001432 -0.000004678 0.000002156 -0.000007271 -0.000033215 -0.000002347 0.000000758 -0.000003833 -0.000016948 -0.000020170 -0.000023329 -0.000027880 0.000013852 -0.000007146 -0.000017795 -0.000017357 -0.000037327 -0.000025974 0.000022833 0.000005236 0.000002693 -0.000009928 -0.000000366 0.000004451 -0.000007735 -0.000002901 0.000004566 -0.000002862 0.000024888 -0.000020585 0.000007704 0.000018536 0.000022299 256.13079999999985 AuxInfo=1/0/N:17,14,19,16,13,12,11,15,18,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,8.3,9.3,11.2,12.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s8;s15;s7s16;s5s9s16;s8s9;s10;s11;s12;s13;s14;s14;s7;s2;s3;s17;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000283570 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.13079999999985 0 1 AuxInfo=1/0/N:17,14,19,16,13,12,11,15,18,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,8.3,9.3,11.2,12.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s8;s15;s7s16;s5s9s16;s8s9;s10;s11;s12;s13;s14;s14;s7;s2;s3;s17;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32070.inp" -scrdir="/scratch/" chk=000283570-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 000283570 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000286 0.000086 0.079451 0.018064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266185e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.4971125882 214 504 214 70 70 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 0 256.13079999999985 AuxInfo=1/0/N:17,14,19,16,13,12,11,15,18,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,8.3,9.3,11.2,12.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s8;s15;s7s16;s5s9s16;s8s9;s10;s11;s12;s13;s14;s14;s7;s2;s3;s17;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150687 0.000000 3.225488 3.750332 0.000000 2.787259 2.743189 4.534154 0.000000 6.710220 8.366800 7.122407 9.413761 0.000000 2.425960 3.743185 3.303213 4.862505 4.708304 0.000000 3.098755 4.550525 2.727048 5.589288 4.441872 1.406925 0.000000 3.926674 5.072083 5.732777 6.081168 4.232186 2.443908 3.568762 0.000000 5.957010 7.399820 7.258157 8.412826 2.372771 4.131501 4.606257 2.484974 0.000000 1.488070 2.494830 3.137095 3.462381 6.111605 1.454211 2.522217 3.077336 5.247718 0.000000 2.419125 1.447765 2.524628 3.255994 7.185720 2.553046 3.146803 4.399640 6.517296 1.560347 0.000000 2.436376 2.472699 1.489683 3.114147 7.714340 3.260026 3.319866 5.454136 7.388303 2.444127 1.557247 0.000000 1.493745 3.157469 2.439779 2.486199 7.680407 3.359912 3.565699 5.290189 7.232573 2.442794 2.452003 1.546695 0.000000 2.435660 3.452785 3.762372 1.477728 9.057227 4.682299 5.074963 6.280170 8.391068 3.508112 3.380947 2.606672 1.541657 0.000000 3.423675 4.818196 4.654820 5.897104 3.689519 1.401602 2.266887 1.343188 2.745229 2.558601 3.813502 4.650694 4.600192 5.826131 0.000000 4.395850 5.975850 4.976597 7.044949 2.419835 2.288586 2.255608 2.491228 2.437479 3.700342 4.789081 5.372922 5.376186 6.748628 1.440897 0.000000 4.205933 5.803244 3.967205 6.843520 3.160048 2.263863 1.368863 3.589931 3.817514 3.647522 4.440703 4.685044 4.827095 6.320499 2.284329 1.402889 0.000000 5.687320 7.275887 6.446382 8.326062 1.268720 3.678160 3.720200 2.963489 1.430283 5.020304 6.177675 6.839184 6.773041 8.089277 2.510276 1.479292 2.658814 0.000000 5.207372 6.454922 6.906226 7.435988 3.572623 3.615002 4.472849 1.402589 1.341682 4.447717 5.759070 6.774860 6.579842 7.595050 2.259218 2.709813 4.073521 2.403897 0.000000 2.107256 2.604806 4.212169 3.605007 6.295834 2.038753 3.367723 2.603702 5.021175 1.103017 2.224140 3.377883 3.278183 4.022335 2.606967 3.980094 4.283062 5.099785 4.000996 0.000000 3.358739 2.048633 2.681065 4.313172 6.956802 2.685525 3.095161 4.510467 6.428731 2.220191 1.101870 2.231998 3.406443 4.433383 3.844370 4.663873 4.272261 6.016661 5.775540 2.790521 0.000000 3.339587 2.569398 2.132089 3.110286 8.778092 4.312510 4.367367 6.435164 8.439507 3.390020 2.200337 1.103874 2.229754 2.711922 5.696284 6.442407 5.726016 7.908819 7.782223 4.188496 2.746292 0.000000 2.128481 4.205646 2.411927 3.435260 7.556836 3.711160 3.548267 5.739840 7.402488 3.171580 3.317619 2.177044 1.105781 2.183797 4.893793 5.409064 4.681626 6.784778 6.919935 4.095662 4.120330 2.836533 0.000000 3.409556 3.860102 3.891254 2.075990 9.876624 5.479144 5.707266 7.252545 9.344230 4.339465 3.874381 2.831522 2.197514 1.102354 6.715450 7.567057 6.994950 8.957382 8.584697 4.930461 4.825420 2.530997 2.617557 0.000000 2.746883 4.412097 4.516903 2.121971 9.216913 5.141498 5.527928 6.531164 8.534248 4.080765 4.284366 3.541168 2.177379 1.104830 6.140525 7.017526 6.655194 8.272729 7.761304 4.513412 5.353381 3.762114 2.449956 1.797790 0.000000 3.083633 4.330145 1.747698 5.288285 5.376295 2.100368 1.043728 4.477451 5.649818 2.713518 2.885796 2.638493 3.085253 4.621065 3.233492 3.287472 2.220450 4.737652 5.475262 3.737981 2.868449 3.613068 2.970745 5.087841 5.164912 0.000000 2.918189 1.012922 4.005202 1.765081 8.842516 4.157739 4.972169 5.438124 7.824545 2.752075 2.018355 2.552831 2.804922 2.685039 5.237272 6.430073 6.254897 7.734085 6.836291 2.840499 2.892646 2.546538 3.901497 3.118865 3.610652 4.709277 0.000000 4.119713 4.015428 0.988782 5.131325 7.603893 3.962905 3.333046 6.368184 7.839837 3.835737 2.920339 2.049846 3.292408 4.464589 5.284821 5.541479 4.481077 6.987561 7.522468 4.853956 2.774104 2.290793 3.322688 4.422223 5.309072 2.364368 4.398142 0.000000 5.055441 6.663155 4.307566 7.663994 3.217322 3.293861 2.146189 4.629541 4.482492 4.614277 5.251429 5.285894 5.477731 6.999631 3.352508 2.258459 1.087586 3.143482 4.963233 5.328537 5.016195 6.270302 5.157307 7.580065 7.314302 2.658966 7.116443 4.711860 0.000000 2.584461 3.066385 4.996299 0.991480 9.055345 4.679832 5.570801 5.542006 7.880713 3.309724 3.519859 3.639146 2.802610 2.015415 5.527921 6.745113 6.723408 7.925670 6.845722 3.222626 4.587271 3.869886 3.717372 2.873319 2.271281 5.446624 2.181411 5.688312 7.612102 0.000000 5.863302 6.942778 7.817064 7.852660 4.445087 4.515245 5.495330 2.100621 2.076316 5.136043 6.437553 7.543814 7.294961 8.165348 3.238975 3.806408 5.165423 3.379287 1.096621 4.495461 6.496665 8.508078 7.714817 9.187875 8.291396 6.471796 7.281750 8.438074 6.059189 7.176092 0.000000 C10H12N4O5 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 0 256.13079999999985 AuxInfo=1/0/N:17,14,19,16,13,12,11,15,18,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,8.3,9.3,11.2,12.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s8;s15;s7s16;s5s9s16;s8s9;s10;s11;s12;s13;s14;s14;s7;s2;s3;s17;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8647223 0.2123079 0.1913813 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= 9591 NPrTT= 49890 LenC2= 8518 LenP2D= 28180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.50D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -981.779592396707 -980.297702003890 1.481890392817 -981.566590650323 -1.268888646433 -982.107986149301 -0.541395498978 -982.121458995006 -0.013472845705 -982.134802063197 -0.013343068191 -982.136806890427 -0.002004827230 -982.137533941106 -0.000727050679 -982.137580342482 -0.000046401376 -982.137587406969 -0.000007064487 -982.137589879238 -0.000002472269 -982.137589577010 0.000000302228 -982.137590263362 -0.000000686352 -982.137590384471 -0.000000121109 -982.137590429309 -0.000000044838 -982.137590435657 -0.000000006348 -982.137590436146 -0.000000000489 -982.137590436225 -0.000000000080 -982.137590436198 0.000000000027 -982.137590436 19 9.779363465403e+02 -5.304724145311e+03 1.841153095747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 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= 1.05D-14 1.04D-09 XBig12= 6.03D+02 1.98D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 3.65D+02 3.12D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 1.63D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 1.36D-03 3.30D-03. 79 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 2.48D-07 5.15D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 3.50D-11 6.14D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 3.48D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 468 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.018 5.465 153.550 5.182 -4.603 94.326 419.006 -3.016 325.548 29.999 -20.641 156.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2278.100S 2018-03-27T06:44:47.000+02:00 -18.84561 -18.82436 -18.81698 -18.78281 -18.71167 -14.11258 -14.11118 -13.99114 -13.96990 -10.03263 -10.01986 -10.00674 -10.00484 -10.00023 -9.99292 -9.98668 -9.98031 -9.95255 -9.92797 -1.02979 -1.00878 -0.99730 -0.97689 -0.95595 -0.91717 -0.88063 -0.83251 -0.78651 -0.76165 -0.75153 -0.72515 -0.67237 -0.62923 -0.61955 -0.59912 -0.58894 -0.54858 -0.54421 -0.53366 -0.52290 -0.49780 -0.48692 -0.48182 -0.47478 -0.45550 -0.44929 -0.44258 -0.43269 -0.42953 -0.41625 -0.40439 -0.38946 -0.38070 -0.37529 -0.35980 -0.34506 -0.33629 -0.32628 -0.32306 -0.31949 -0.30426 -0.28374 -0.27703 -0.26441 -0.25873 -0.24695 -0.23643 -0.19086 -0.18834 -0.17240 -0.09456 -0.03943 -0.03014 -0.02324 -0.01543 0.02205 0.02564 0.03084 0.04276 0.06639 0.07224 0.07994 0.08589 0.09268 0.09595 0.10543 0.11433 0.11575 0.12094 0.13177 0.13488 0.15088 0.15384 0.16339 0.16458 0.17759 0.19458 0.20330 0.20687 0.22112 0.22829 0.23148 0.23756 0.25526 0.26283 0.27246 0.27976 0.28258 0.28340 0.29625 0.29694 0.30028 0.30525 0.31654 0.32384 0.33395 0.33739 0.34398 0.35121 0.35637 0.37276 0.37325 0.38253 0.38661 0.38970 0.40410 0.43023 0.44398 0.45637 0.46200 0.47331 0.49118 0.50410 0.51871 0.53147 0.55464 0.56799 0.57306 0.59460 0.60039 0.60438 0.62041 0.63887 0.65007 0.66195 0.68630 0.69584 0.71461 0.73371 0.74311 0.76423 0.77797 0.78146 0.79747 0.80346 0.81615 0.82107 0.83055 0.85749 0.87285 0.88577 0.89854 0.91905 0.92895 0.93814 0.95637 0.96587 0.97782 0.98854 1.01797 1.02202 1.02840 1.03589 1.04846 1.06206 1.08166 1.09504 1.11929 1.12953 1.16126 1.18630 1.19337 1.25205 1.27621 1.30362 1.32458 1.36303 1.40525 1.47351 1.51069 1.58864 1.67692 1.72584 1.73879 1.76483 22.31279 22.37202 22.46317 22.47772 22.51691 22.55565 22.56435 22.56830 22.58933 22.68962 31.39312 31.46331 31.53273 31.55697 41.40896 41.45015 41.49687 41.52699 41.58703 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 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.252733 -0.420978 -0.501087 -0.457534 -0.248036 -0.087100 -0.267575 -0.104236 -0.021291 -0.181915 -0.167273 -0.202901 -0.065884 -0.362868 0.223371 0.009345 -0.255711 0.020277 -0.350055 0.315092 0.277168 0.283041 0.264355 0.233380 0.245317 0.395447 0.369367 0.381553 0.299088 0.391145 0.239230 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 O O O O O N N N N C C C C C C C C C C -0.252733 -0.051611 -0.119534 -0.066389 -0.248036 -0.087100 0.127871 -0.104236 -0.021291 0.133178 0.109896 0.080140 0.198471 0.115829 0.223371 0.009345 0.043377 0.020277 -0.110824 0.00000 5.32492855e+00 1.98926045e+00 -1.16629723e-01 2.18017870e+02 5.46484238e+00 1.53549980e+02 5.18203412e+00 -4.60269358e+00 9.43255480e+01 -12.7298 -6.9121 -5.5206 -0.0007 -0.0007 -0.0006 31.8551 47.2942 54.1178 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 31.6540 47.1609 54.0330 108.9573 116.9653 141.0905 168.2436 198.7110 203.7639 252.8774 258.7549 274.3521 295.8710 304.7888 329.1341 358.6271 371.8635 393.0595 430.8113 475.4915 492.0530 496.8305 561.9558 583.2805 604.3667 630.6076 678.7517 680.9529 701.7183 759.9670 775.6874 788.0104 804.1588 833.3445 837.7827 853.6478 862.9399 885.2739 898.7940 925.7702 935.7430 940.3548 966.4540 988.0314 1005.3275 1019.7789 1032.9545 1050.5254 1068.7870 1075.7371 1151.8788 1168.3793 1183.8279 1205.8942 1215.1697 1243.5248 1262.6283 1270.1265 1289.0135 1295.4248 1297.9643 1303.8071 1338.8928 1355.0004 1360.2228 1366.0256 1383.3874 1391.2879 1404.1268 1438.6819 1462.0589 1508.3354 1531.5784 1563.1255 1589.1015 3021.6643 3037.5897 3057.1516 3076.9493 3079.1797 3101.3302 3135.3730 3161.2196 3165.9659 3239.5198 3568.8117 3596.8937 7.9589 6.0798 5.3903 6.9153 5.2727 6.2315 5.3339 7.9226 7.0883 6.3152 6.0908 6.6012 4.0129 4.3782 4.3152 3.1262 1.3065 2.0056 1.9636 6.6833 9.0398 4.0074 4.5483 7.3770 7.9871 5.9567 11.3175 8.9112 7.3198 6.0418 2.1833 4.5680 3.0706 2.2512 1.6852 3.2065 2.3664 1.3538 3.9466 3.1237 2.6143 1.5050 6.4690 5.0032 3.2028 2.5399 3.0089 3.2813 1.5799 4.4730 1.2336 2.6362 1.2221 1.6374 2.2619 1.5277 1.4218 1.9072 1.6340 2.5326 1.4611 1.5735 1.2049 1.2625 2.1158 1.7489 1.8813 1.9299 2.6764 1.1480 1.0804 3.9012 2.2515 5.6601 11.1533 1.0653 1.0812 1.0883 1.0865 1.0886 1.1063 1.0915 1.0907 1.0746 1.1004 1.0656 1.0665 0.0047 0.0080 0.0093 0.0484 0.0425 0.0731 0.0890 0.1843 0.1734 0.2379 0.2403 0.2927 0.2070 0.2396 0.2754 0.2369 0.1064 0.1826 0.2147 0.8903 1.2895 0.5828 0.8463 1.4787 1.7189 1.3956 3.0720 2.4346 2.1236 2.0559 0.7740 1.6712 1.1699 0.9211 0.6969 1.3767 1.0382 0.6251 1.8784 1.5773 1.3487 0.7841 3.5600 2.8777 1.9072 1.5563 1.8916 2.1336 1.0633 3.0497 0.9644 2.1203 1.0091 1.4029 1.9679 1.3919 1.3354 1.8127 1.5996 2.5040 1.4503 1.5760 1.2726 1.3657 2.3064 1.9228 2.1212 2.2010 3.1090 1.4000 1.3607 5.2293 3.1117 8.1482 16.5943 5.7308 5.8780 5.9927 6.0608 6.0811 6.2692 6.3219 6.4221 6.3460 6.8037 7.9963 8.1297 2.3388 0.3759 1.8150 9.5863 2.2011 36.3907 4.3774 6.3693 21.9428 3.7874 3.4836 1.4208 2.4677 16.0907 10.2747 83.2175 80.3454 95.9403 152.1720 3.9381 0.5555 1.2868 3.5566 19.9060 4.0947 11.5442 0.6472 18.6024 9.5795 100.6898 93.9753 46.1514 3.0389 71.6700 16.0218 50.9787 36.1721 4.2006 69.4180 23.2583 50.3457 9.8230 29.6182 207.4821 18.1191 51.5445 32.4438 28.5110 25.6412 58.1665 22.4553 165.7910 17.2528 77.0016 148.9875 95.0429 36.3104 57.4867 2.8958 0.4773 30.0526 35.3267 20.0949 3.7805 6.5069 104.8766 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