Gaussian 09 GINC-KIMIK2106 CBGUSER 000151121 EM64L-G09RevD.01 2-Sep-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 282.14819999999986 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14623.inp" -scrdir="/scratch/" chk=000151121.chk nprocshared=8 mem=21GB #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 000151121 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 12 14 11 28 13 29 15 31 19 21 12 16 17 17 18 16 20 19 20 20 32 33 12 13 22 23 14 24 15 25 26 27 18 30 19 34 35 36 1.4409 1.438 1.417 0.9724 1.415 0.9722 1.4182 0.9725 1.3717 1.4219 1.4616 1.3666 1.3705 1.3167 1.3722 1.3415 1.3509 1.3549 1.355 1.4137 1.0107 1.0106 1.5245 1.5139 1.097 1.0965 1.5204 1.0959 1.5182 1.0976 1.0951 1.0942 1.3857 1.0816 1.3914 1.0951 1.094 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 19 12 12 16 17 16 19 20 20 32 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 8 6 6 7 7 7 16 5 5 9 8 8 9 5 5 5 34 34 35 1 2 3 4 5 6 6 6 7 8 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 29 31 21 16 17 17 18 20 20 32 33 33 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 7 30 30 16 19 19 9 18 18 9 10 10 34 35 36 35 36 36 108.3715 107.4743 108.4182 107.1181 116.693 126.8833 126.1025 107.0142 104.8546 110.4621 117.5139 119.4239 119.4176 121.1584 111.8115 111.8766 107.8367 101.7799 112.4874 111.0562 109.26 107.147 107.5135 113.6797 107.0096 112.0562 111.0254 111.9748 108.5799 101.5511 111.0252 112.5965 106.0768 109.4821 106.9065 113.3782 111.539 109.2052 108.8467 107.6138 108.8729 110.9307 111.1107 109.3761 127.548 105.215 127.237 112.1867 122.6564 125.1558 110.7295 132.3961 116.8744 118.4669 122.4464 119.0867 128.8259 115.6154 115.5587 110.9472 107.9975 110.9438 108.0238 110.7575 108.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 21 21 19 19 19 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 32 32 33 33 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 19 19 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 20 20 20 20 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 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 9 18 34 35 36 1 11 23 1 11 23 8 18 8 18 7 30 7 30 6 30 16 19 6 18 9 10 5 18 8 10 8 9 8 9 1 6 23 1 6 23 1 6 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 7 19 7 19 5 9 5 9 129.9498 6.3746 -114.2524 18.1494 140.8318 -100.9898 -60.8779 -174.3091 63.2851 -58.3176 54.415 179.3583 -179.9831 -59.6906 58.7596 -0.0506 179.9983 -61.7648 -179.9756 61.7983 146.7014 -93.6784 30.582 -33.3933 86.227 -149.5127 -0.0294 179.9691 -179.9495 0.0491 -179.9718 -0.3476 -0.051 179.5732 0.0292 -179.5838 0.0034 179.9783 179.9945 -0.0037 0.0133 -179.9944 -179.9692 -0.0163 -0.0035 -179.9959 -0.0365 179.9568 -179.9464 0.047 -147.6096 91.577 -29.9119 -28.043 -148.8564 89.6547 90.8741 -29.9393 -151.4283 -83.8688 156.9394 37.0245 156.6107 37.4189 -82.496 36.6801 -82.5117 157.5734 -153.6976 86.1228 -37.6499 -35.1846 -155.3642 80.8631 83.6123 -36.5673 -160.34 61.2985 -56.9233 -178.8226 179.524 61.3023 -60.597 -55.4376 -173.6594 64.4413 -0.0335 179.9873 179.9651 -0.0142 0.0012 -179.9497 179.9749 0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10402 LenP2D= 33307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.12D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00397 0.00485 0.00840 0.00951 0.01401 0.01451 0.01499 0.01508 0.01570 0.02000 0.02066 0.02147 0.02199 0.02223 0.02258 0.02323 0.02374 0.02439 0.03161 0.03493 0.04190 0.04506 0.05110 0.05193 0.05508 0.05546 0.05720 0.05984 0.06226 0.06234 0.06448 0.06860 0.08022 0.09168 0.10222 0.10853 0.10966 0.11200 0.13525 0.14400 0.15470 0.15807 0.15979 0.16000 0.16004 0.16012 0.16028 0.16133 0.16611 0.17312 0.19767 0.19963 0.22168 0.22998 0.24107 0.24599 0.24809 0.25001 0.25032 0.25487 0.26080 0.26408 0.28386 0.30016 0.30542 0.31820 0.33026 0.33918 0.34008 0.34113 0.34163 0.34232 0.34251 0.34284 0.34353 0.34484 0.35801 0.36957 0.37698 0.40115 0.40954 0.42574 0.43016 0.43152 0.44347 0.45233 0.45836 0.45873 0.45910 0.49167 0.49371 0.50883 0.51161 0.52695 0.52891 0.52947 0.54749 0.55397 0.57775 0.60967 0.71867 RFO step: Lambda=-1.69205483D-07. 1 2 3 0.00101247 0.00000179 0.00000000 0.00000161 0.00000010 0.00000010 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 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 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 2.76446 2.83735 2.71752 1.93255 2.74875 1.87390 2.77602 1.87000 2.58708 2.79908 2.79497 2.62918 2.67060 2.53764 2.66407 2.58617 2.59385 2.56188 2.60545 2.59850 1.92015 1.91946 2.94683 2.91199 2.11242 2.09491 2.93601 2.08621 2.86769 2.09796 2.09716 2.10014 2.69624 2.05235 2.69100 2.08385 2.07670 2.08388 1.88566 1.83098 1.91207 1.91235 2.04649 2.17738 2.24287 1.85850 1.82146 1.96604 2.08162 2.09938 2.07106 2.11275 1.97244 1.97862 1.95267 1.77238 1.88236 1.89465 1.90851 1.88193 1.90671 1.96030 1.89754 1.90832 2.03132 1.97376 1.82663 1.78449 1.90788 1.94221 1.82661 1.91844 1.89627 1.99258 1.92633 1.90079 1.87245 1.95166 1.93644 1.90564 1.88471 1.91118 2.22774 1.84214 2.21328 1.97092 2.11075 2.20139 1.93169 2.34963 2.00186 2.09442 2.08386 2.10491 2.19863 2.05698 2.02757 1.92737 1.81509 1.92783 1.94283 1.90683 1.94274 2.22125 0.08513 -1.98715 0.34372 2.49073 -1.71410 -1.07642 -3.08118 1.05235 -0.78513 1.27363 -2.89272 -3.05334 -0.96435 1.17495 -0.00275 3.13713 -1.05408 -3.13999 1.05715 -2.97921 -0.89071 1.22350 0.27737 2.36587 -1.80310 0.09361 -3.05481 3.14143 -0.00699 3.05416 -0.10323 0.01103 3.13682 -0.00986 -3.13467 0.00511 -3.13957 3.14038 0.00700 -0.00579 3.13821 -3.13924 0.00408 0.00060 3.13981 -0.00581 3.13796 3.13717 -0.00225 -2.60388 1.57539 -0.53263 -0.47847 -2.58239 1.59278 1.51154 -0.59238 -2.70039 -1.33647 2.78684 0.72723 2.82561 0.66573 -1.39387 0.84479 -1.31509 2.90849 -2.83434 1.35060 -0.79714 -0.63636 -2.73461 1.40084 1.39865 -0.69960 -2.84733 1.37446 -0.74372 -2.82042 -2.86265 1.30236 -0.77434 -0.70111 -2.81929 1.38719 0.00135 -3.13783 3.13619 -0.00298 0.00194 -3.14137 3.14035 -0.00296 -0.00007 0.00006 -0.00004 0.00014 0.00005 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00008 0.00000 -0.00004 0.00008 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00010 0.00002 0.00010 0.00028 0.00007 -0.00006 -0.00007 -0.00004 -0.00005 -0.00002 0.00016 -0.00010 -0.00010 0.00003 -0.00012 0.00005 -0.00006 0.00003 -0.00008 -0.00001 -0.00001 0.00001 -0.00010 0.00003 0.00002 -0.00004 -0.00004 -0.00003 0.00006 0.00000 0.00003 -0.00006 -0.00010 -0.00001 -0.00004 -0.00003 0.00007 -0.00002 -0.00008 0.00044 0.00004 0.00004 -0.00001 -0.00005 0.00002 0.00006 0.00002 -0.00007 0.00006 0.00009 -0.00007 -0.00002 0.00015 -0.00008 0.00015 -0.00008 0.00002 -0.00018 -0.00005 0.00000 0.00033 0.00015 -0.00017 -0.00024 0.00001 -0.00019 0.00007 -0.00015 0.00015 0.00013 0.00004 0.00005 -0.00005 0.00018 -0.00011 -0.00011 -0.00005 -0.00002 0.00000 -0.00007 0.00004 0.00009 0.00002 -0.00002 0.00000 -0.00008 0.00003 0.00005 0.00002 -0.00012 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-0.00008 0.00000 0.00012 0.00003 0.00015 -0.00016 0.00005 -0.00022 -0.00004 0.00004 0.00041 0.00012 -0.00025 -0.00026 0.00010 -0.00025 0.00011 -0.00020 0.00009 0.00017 -0.00003 -0.00005 -0.00001 0.00039 -0.00014 -0.00016 -0.00019 -0.00002 -0.00001 -0.00003 0.00012 0.00012 0.00002 -0.00001 -0.00001 -0.00008 0.00009 -0.00002 0.00002 -0.00009 0.00008 0.00005 0.00006 -0.00011 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00007 0.00017 -0.00010 0.00074 0.00059 0.00065 -0.00015 0.00026 0.00003 0.00163 0.00175 0.00190 0.00606 0.00567 0.00581 0.00087 0.00070 0.00085 -0.00044 0.00046 -0.00014 -0.00005 0.00006 -0.00031 -0.00020 -0.00063 -0.00134 -0.00123 -0.00166 -0.00089 -0.00069 -0.00004 0.00015 0.00100 0.00078 0.00013 -0.00009 -0.00036 -0.00013 0.00046 0.00069 0.00015 -0.00008 0.00049 -0.00077 0.00077 -0.00014 -0.00040 0.00085 0.00077 -0.00037 0.00019 -0.00095 -0.00075 -0.00081 -0.00039 -0.00076 -0.00082 -0.00040 -0.00106 -0.00112 -0.00070 0.00024 0.00065 0.00052 0.00019 0.00060 0.00046 0.00029 0.00070 0.00057 -0.00012 -0.00025 -0.00022 -0.00028 -0.00041 -0.00038 -0.00021 -0.00034 -0.00031 0.00078 0.00093 0.00073 0.00095 0.00110 0.00090 0.00091 0.00107 0.00087 -0.00038 -0.00057 -0.00019 -0.00038 -0.00067 0.00024 -0.00043 0.00048 2.76418 2.83753 2.71751 1.93300 2.74890 1.87385 2.77602 1.86998 2.58697 2.79907 2.79522 2.62906 2.67046 2.53777 2.66396 2.58626 2.59384 2.56193 2.60539 2.59849 1.92014 1.91947 2.94667 2.91207 2.11250 2.09494 2.93593 2.08619 2.86773 2.09795 2.09717 2.10008 2.69617 2.05233 2.69102 2.08383 2.07675 2.08386 1.88556 1.83123 1.91208 1.91240 2.04655 2.17725 2.24300 1.85858 1.82145 1.96600 2.08169 2.09946 2.07098 2.11275 1.97255 1.97865 1.95282 1.77222 1.88240 1.89443 1.90848 1.88198 1.90712 1.96041 1.89729 1.90806 2.03142 1.97351 1.82673 1.78429 1.90797 1.94238 1.82658 1.91839 1.89626 1.99297 1.92618 1.90063 1.87226 1.95164 1.93644 1.90560 1.88483 1.91130 2.22776 1.84213 2.21328 1.97085 2.11084 2.20137 1.93171 2.34954 2.00194 2.09447 2.08392 2.10479 2.19866 2.05696 2.02757 1.92734 1.81510 1.92784 1.94276 1.90700 1.94264 2.22199 0.08572 -1.98650 0.34356 2.49099 -1.71407 -1.07478 -3.07943 1.05424 -0.77907 1.27931 -2.88691 -3.05247 -0.96365 1.17580 -0.00319 3.13759 -1.05422 -3.14004 1.05721 -2.97952 -0.89091 1.22287 0.27603 2.36464 -1.80476 0.09272 -3.05550 3.14139 -0.00683 3.05516 -0.10245 0.01116 3.13674 -0.01022 -3.13480 0.00556 -3.13887 3.14053 0.00691 -0.00530 3.13744 -3.13847 0.00394 0.00020 3.14066 -0.00504 3.13759 3.13736 -0.00320 -2.60463 1.57458 -0.53302 -0.47924 -2.58321 1.59238 1.51048 -0.59350 -2.70109 -1.33623 2.78748 0.72775 2.82581 0.66633 -1.39341 0.84508 -1.31439 2.90905 -2.83446 1.35034 -0.79736 -0.63664 -2.73502 1.40046 1.39844 -0.69994 -2.84764 1.37524 -0.74279 -2.81969 -2.86170 1.30346 -0.77344 -0.70020 -2.81822 1.38806 0.00097 -3.13840 3.13600 -0.00336 0.00127 -3.14114 3.13993 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000020 0.005719 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.053811e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 12 14 11 28 13 29 15 31 19 21 12 16 17 17 18 16 20 19 20 20 32 33 12 13 22 23 14 24 15 25 26 27 18 30 19 34 35 36 1.4629 1.5015 1.4381 1.0227 1.4546 0.9916 1.469 0.9896 1.369 1.4812 1.479 1.3913 1.4132 1.3429 1.4098 1.3685 1.3726 1.3557 1.3787 1.3751 1.0161 1.0157 1.5594 1.541 1.1178 1.1086 1.5537 1.104 1.5175 1.1102 1.1098 1.1113 1.4268 1.0861 1.424 1.1027 1.0989 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A58 A59 A60 A61 A62 A63 A64 A65 12 11 13 15 19 12 12 16 17 16 19 20 20 32 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 8 6 6 7 7 7 16 5 5 9 8 8 9 5 5 5 34 34 35 1 2 3 4 5 6 6 6 7 8 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 29 31 21 16 17 17 18 20 20 32 33 33 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 7 30 30 16 19 19 9 18 18 9 10 10 34 35 36 35 36 36 108.0404 104.9074 109.5538 109.5697 117.2551 124.7548 128.507 106.4843 104.362 112.6458 119.2682 120.2856 118.6628 121.0515 113.0122 113.3667 111.8797 101.55 107.851 108.5557 109.3498 107.8269 109.2466 112.3168 108.7209 109.3386 116.3862 113.0881 104.6579 102.2438 109.3134 111.2803 104.6573 109.9188 108.6481 114.1663 110.3704 108.9071 107.2836 111.8218 110.95 109.1849 107.986 109.5025 127.6403 105.5466 126.8118 112.9256 120.9371 126.1303 110.6779 134.6238 114.6981 120.0016 119.3961 120.6022 125.9725 117.8561 116.1713 110.4303 103.9973 110.4566 111.3159 109.2531 111.3111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 21 21 19 19 19 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 32 32 33 33 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 19 19 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 20 20 20 20 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 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 9 18 34 35 36 1 11 23 1 11 23 8 18 8 18 7 30 7 30 6 30 16 19 6 18 9 10 5 18 8 10 8 9 8 9 1 6 23 1 6 23 1 6 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 7 19 7 19 5 9 5 127.2683 4.8776 -113.8552 19.6935 142.7085 -98.211 -61.6742 -176.5386 60.295 -44.9847 72.9739 -165.7405 -174.9435 -55.2532 67.3199 -0.1576 179.7445 -60.3942 -179.9081 60.5705 -170.6962 -51.0339 70.1015 15.8921 135.5544 -103.3101 5.3634 -175.0277 179.9908 -0.4004 174.9904 -5.9149 0.6321 179.7268 -0.5647 -179.6033 0.2926 -179.884 179.9303 0.401 -0.332 179.8061 -179.8652 0.2339 0.0342 179.8981 -0.3328 179.7918 179.7466 -0.1289 -149.1913 90.263 -30.5173 -27.4146 -147.9603 91.2594 86.6048 -33.9409 -154.7212 -76.574 159.674 41.6672 161.8957 38.1436 -79.8631 48.4028 -75.3493 166.644 -162.3957 77.3835 -45.6729 -36.4605 -156.6813 80.2623 80.1369 -40.0839 -163.1402 78.7509 -42.6118 -161.598 -164.0175 74.6198 -44.3665 -40.1707 -161.5335 79.4803 0.0774 -179.7841 179.6906 -0.171 0.111 -179.9875 179.9291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.14819999999986 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579773 0.000000 3.588209 3.098791 0.000000 2.814808 5.902826 4.438344 0.000000 6.833371 7.059988 8.990891 9.268407 0.000000 2.366772 3.252407 4.698603 5.095129 4.607446 0.000000 4.106098 5.205947 6.374577 6.369568 3.055913 2.230384 0.000000 4.325369 3.595194 6.215131 7.100204 4.202801 2.429332 3.567751 0.000000 6.267181 5.767884 8.280748 8.968527 2.342821 4.021056 3.698750 2.440476 0.000000 6.602129 5.316297 8.260005 9.327655 4.684949 4.750877 5.418719 2.339826 2.342517 0.000000 2.386537 1.416956 2.414764 4.693362 6.797760 2.500028 4.441624 3.806472 5.898226 5.917868 0.000000 1.440877 2.436635 3.609977 4.218059 6.035499 1.461565 3.634158 3.063156 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0.000000 3.044062 6.090000 4.357084 0.000000 6.979397 6.859052 8.987882 9.605344 0.000000 2.400289 3.292454 4.864891 5.304010 4.655423 0.000000 4.202041 5.443423 6.929236 6.646278 3.092084 2.297598 0.000000 4.473847 2.743944 5.469694 7.385316 4.217658 2.476740 3.655571 0.000000 6.443361 5.162039 7.726449 9.309074 2.359698 4.084953 3.787819 2.451176 0.000000 6.785900 4.224778 7.103894 9.646163 4.696938 4.812393 5.512995 2.353437 2.337543 0.000000 2.443054 1.438052 2.546103 4.805106 6.673096 2.524057 4.732513 3.070671 5.399068 5.040357 0.000000 1.462889 2.500601 3.750303 4.441597 6.083498 1.479037 3.726209 3.074911 5.201180 5.358379 1.559394 0.000000 2.418431 2.490048 1.454577 3.808916 8.092722 3.681904 5.853886 4.604642 6.932741 6.514548 1.540961 2.401777 0.000000 1.501458 3.710072 2.510402 2.405295 8.017659 3.499252 5.370288 5.181339 7.297906 7.352536 2.409130 2.398929 1.553667 0.000000 2.471787 4.912619 3.230299 1.469006 9.369052 4.805996 6.566873 6.584650 8.729996 8.754165 3.777902 3.638174 2.578209 1.517514 0.000000 3.731773 3.352285 5.550840 6.639320 3.666467 1.391301 2.333173 1.368541 2.713417 3.550523 3.085130 2.543505 4.525427 4.676688 6.061762 0.000000 2.877183 4.691823 5.869017 5.365129 4.333581 1.413222 1.342859 3.585342 4.518295 5.784691 3.780313 2.605286 4.712624 4.102711 5.243886 2.246944 0.000000 4.591669 4.771258 6.762168 7.330642 2.411609 2.244002 1.409763 2.499723 2.414802 4.128891 4.392621 3.679981 5.756373 5.651355 6.993441 1.426791 2.174826 0.000000 5.949825 5.504770 7.766296 8.715965 1.369023 3.559954 2.614501 2.848709 1.355689 3.585041 5.403081 4.909186 6.866588 6.937918 8.326717 2.400302 3.589066 1.424015 0.000000 5.794615 3.920530 6.677457 8.695852 3.615455 3.626874 4.138531 1.372608 1.378746 1.375065 4.386819 4.423858 5.923889 6.515469 7.940404 2.281119 4.469398 2.754785 2.359339 0.000000 8.341563 7.782348 10.081400 11.018440 1.481208 5.970928 4.568416 5.060762 2.728959 4.844785 7.786218 7.341976 9.263888 9.328919 10.719307 4.830238 5.783426 3.752688 2.434231 4.106990 0.000000 2.901417 2.125016 2.730380 5.040613 6.267747 2.580398 4.468756 3.043899 5.101819 4.932836 1.117847 2.179450 2.172665 2.751419 4.237874 2.972374 3.671514 4.114556 5.060103 4.217984 7.359978 0.000000 2.106691 2.579562 4.311053 4.987701 6.403065 2.114002 4.225052 3.234480 5.391420 5.364619 2.192164 1.108579 2.904885 3.098610 4.056151 2.915187 3.198396 4.077386 5.207958 4.541479 7.600932 3.064037 0.000000 2.846945 2.627937 2.036481 4.144020 8.696499 4.225205 6.479013 5.006162 7.423726 6.817291 2.172236 2.789316 1.103977 2.208540 2.725684 5.044622 5.310711 6.342330 7.432770 6.331761 9.844835 3.077781 2.871402 0.000000 2.133756 4.217322 2.688891 2.484423 7.893915 3.702708 5.282317 5.406407 7.329667 7.543894 2.821285 2.965297 2.201642 1.110194 2.151093 4.816674 4.113003 5.636500 6.897778 6.658012 9.204636 2.708524 3.881206 3.109647 0.000000 2.577487 4.982478 3.835135 2.145129 9.535925 4.916620 6.730419 6.668458 8.856493 8.829778 4.030979 3.656488 2.943029 2.154364 1.109771 6.174759 5.390332 7.139651 8.474683 8.037807 10.883929 4.716812 3.768998 2.705231 3.052272 0.000000 3.401341 5.137494 2.843477 2.135540 10.157315 5.604715 7.468049 7.128848 9.358376 9.167962 4.133690 4.364794 2.686638 2.139967 1.111346 6.764806 6.171161 7.785579 9.064026 8.475153 11.461540 4.559790 4.772878 2.749490 2.597176 1.813885 0.000000 4.025084 1.022660 4.087712 6.710329 5.979659 2.978768 4.904331 1.786300 4.174181 3.252686 1.967357 2.651458 3.333948 4.342316 5.646901 2.645553 4.372490 4.037407 4.613127 2.907470 6.831062 2.349769 2.710600 3.564939 4.750716 5.707773 5.987776 0.000000 3.963842 3.413600 0.991625 4.639428 8.612371 4.795403 6.681029 5.330807 7.419330 6.905954 2.657320 3.931313 2.016092 2.805935 3.744296 5.381812 5.726661 6.496433 7.441306 6.451288 9.674998 2.416348 4.673412 2.866368 2.603227 4.497221 3.448663 4.141584 0.000000 2.605590 5.260870 5.941462 4.634362 5.259016 2.180556 2.168554 4.569915 5.601867 6.826556 4.168829 2.903205 4.775424 3.837594 4.748795 3.276092 1.086056 3.236197 4.632358 5.531835 6.731978 4.125303 3.505494 5.355076 3.823875 4.898974 5.752765 5.117092 5.853993 0.000000 3.868841 6.884903 5.054352 0.989559 10.499757 6.185807 7.499087 8.277635 10.227933 10.539150 5.665394 5.274007 4.569399 3.275504 2.027567 7.538985 6.213264 8.226246 9.624445 9.602716 11.925626 5.975643 5.699749 4.737880 3.445434 2.394391 2.455754 7.548174 5.424216 5.422640 0.000000 6.695850 3.698648 6.617546 9.483444 5.620564 4.992311 6.068432 2.551097 3.271155 1.016097 4.735923 5.255886 6.112438 7.125127 8.472799 3.897492 6.133976 4.746653 4.427726 2.081467 5.849762 4.750601 5.190876 6.315242 7.394846 8.521954 8.791616 2.832682 6.498312 7.118436 10.348011 0.000000 7.738695 5.231306 8.063682 10.604424 4.736623 5.671462 6.086602 3.270835 2.494503 1.015734 6.034228 6.323183 7.513332 8.329493 9.745946 4.344239 6.525649 4.677215 3.847005 2.064555 4.567372 5.864299 6.330963 7.830612 8.477249 9.830877 10.165871 4.266297 7.820946 7.593391 11.507412 1.768866 0.000000 8.602204 7.798231 10.351151 11.416295 2.133143 6.212408 5.026662 5.059397 2.705667 4.566960 7.968909 7.503072 9.476895 9.643757 11.013832 5.003863 6.162020 4.087819 2.742597 4.000102 1.102727 7.673399 7.606827 9.950648 9.638136 11.082030 11.756678 6.808761 10.027075 7.143403 12.303723 5.565175 4.195991 0.000000 9.017094 8.758231 10.938054 11.583023 2.046725 6.702143 5.015058 6.053657 3.796452 5.943686 8.662710 8.126364 10.102520 10.044147 11.398816 5.676794 6.313931 4.458304 3.293835 5.174322 1.098942 8.207908 8.412771 10.712745 9.869666 11.575607 12.183786 7.830481 10.508376 7.171262 12.473768 6.948045 5.648890 1.817885 0.000000 8.573241 7.704131 9.922222 11.204861 2.133482 6.215228 5.030716 5.059522 2.706251 4.565525 7.759593 7.530723 9.245382 9.415646 10.863171 5.006952 6.167780 4.091554 2.744234 4.000192 1.102741 7.228237 7.872171 9.879945 9.221901 11.108965 11.524126 6.754231 9.441795 7.147959 12.144967 5.564799 4.192672 1.798331 1.817845 0.000000 0.6367085 0.1617078 0.1339413 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= 229 229 229 229 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10419 LenP2D= 33262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.26D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1076.33220383200 -1076.44794877537 -0.115744943364 -1076.62471429807 -0.176765522706 -1076.63515812824 -0.010443830168 -1076.66464780357 -0.029489675328 -1076.66755576109 -0.002907957522 -1076.66782138608 -0.000265624986 -1076.66783841455 -0.000017028468 -1076.66784236874 -0.000003954198 -1076.66780891718 0.000033451568 -1076.66780918009 -0.000000262919 -1076.66780914338 0.000000036713 -1076.66780926262 -0.000000119241 -1076.66780927149 -0.000000008873 -1076.66780927177 -0.000000000279 -1076.66780927180 -0.000000000022 -1076.66780927182 -0.000000000023 -1076.66780927 17 1.073634023179e+03 -6.030008042835e+03 2.124874803524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 2818572288 MDV= 2400179847 LenX= 2400179847 LenY= 2400121806 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67402218e-01 9.69029627e-01 2.68443706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012884281 -0.013083113 0.018324103 0.009401499 0.022681280 0.001251573 0.029499678 0.019446073 -0.007976506 -0.009604590 -0.030934022 -0.000537673 0.030940388 -0.011616636 -0.004128226 0.028782022 0.014777807 0.007946052 -0.009732159 -0.034289338 -0.015034761 0.009586521 0.009965974 0.001431212 -0.008898283 -0.010087968 -0.004449927 0.006950568 -0.022683809 -0.009827171 -0.005982693 0.005263853 0.008369865 -0.017382429 -0.004457939 0.009694392 -0.005628339 -0.002649599 -0.007180691 0.023617529 -0.008130795 0.009556832 -0.001619121 0.011136838 -0.001681579 0.009661332 0.020387391 0.011313343 0.017537768 -0.022168144 -0.012411202 -0.018073071 -0.021173910 -0.008965894 -0.027267043 0.008434508 0.002975583 -0.017368953 0.052396298 0.021969188 -0.027926540 0.003489697 0.000732068 0.000288988 -0.013788238 -0.005666652 -0.003785475 0.010025341 -0.000113966 0.001654601 0.003754117 0.000310770 0.005314071 -0.004826115 -0.009979654 -0.003581449 0.015170876 0.002646231 0.005887519 0.009761724 -0.010707290 -0.018488421 0.007078365 -0.000000415 -0.002550421 -0.010272615 -0.013533648 0.002878179 -0.002243383 0.001851438 0.010227330 -0.008544822 0.010433874 0.003992946 0.002162777 0.001379654 -0.004509971 -0.000552177 -0.000259126 -0.001769253 0.005599415 0.004716074 0.002554729 -0.007420056 -0.003029457 -0.001723176 0.007390345 0.000581588 0.052396298 0.013506676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.70802428086 -1076.70804332366 -0.000019042791 -1076.70804303550 0.000000288160 -1076.70804357691 -0.000000541416 -1076.70804361069 -0.000000033775 -1076.70804363159 -0.000000020903 -1076.70804363242 -0.000000000826 -1076.70804363250 -0.000000000086 -1076.70804363247 0.000000000034 -1076.70804363 9 1.072090674711e+03 -6.001488101626e+03 2.111819527429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 2818572288 MDV= 2400179847 LenX= 2400179847 LenY= 2400121806 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= 28920 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 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 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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 O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.271432 -0.427997 -0.410814 -0.447571 -0.222500 -0.206226 -0.035874 -0.226569 -0.124087 -0.592067 -0.151010 -0.083318 -0.198124 -0.018192 -0.358532 0.258823 -0.211270 -0.114495 0.170644 0.039225 -0.505817 0.205421 0.264187 0.263502 0.228181 0.207346 0.220199 0.381385 0.335898 0.297630 0.348756 0.333506 0.335332 0.238322 0.239651 0.237889 0.00000 -5.15029271e-01 1.12922984e+00 -1.07135814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3091 2.8702 -0.2723 3.1664 -90.2615 -134.3532 -117.7145 -20.6663 7.9312 -1.4025 23.8483 -20.2435 -3.6047 -20.6663 7.9312 -1.4025 -45.0087 55.9050 -31.1535 -54.8078 -27.4471 20.7603 11.5190 5.2911 -2.1009 -7.9371 -5702.4779 -1783.2021 -283.7643 -345.9317 325.6842 -323.2182 60.2334 -117.2205 56.0394 -1536.9348 -1272.9489 -371.5692 -6.7442 29.6534 26.0724 0 -1076.7080436 5.274E-9 4.346E-5 17.730593,-15.0505588,-2.6800342,-15.3648514,5.896668,-1.0426958 C01 [X(C11H15N5O5)] -0.5150293 1.1292298 -0.1071358 @ -0.000085919 0.000030268 0.000051740 0.000162758 -0.000010583 -0.000038415 0.000056644 0.000002347 -0.000023701 -0.000016899 -0.000033024 -0.000016345 0.000003109 0.000058509 -0.000026896 -0.000118630 -0.000075876 0.000023064 -0.000083017 -0.000014918 -0.000073960 -0.000006679 0.000026251 0.000005273 0.000015225 0.000030892 -0.000004515 0.000009595 -0.000006110 0.000023581 -0.000084165 0.000040716 0.000067446 0.000168499 -0.000026063 -0.000054351 -0.000005905 -0.000036328 0.000016268 0.000037282 0.000054662 -0.000011282 0.000023622 0.000021040 0.000006766 0.000043279 -0.000011474 -0.000010427 0.000103201 0.000069886 0.000055806 0.000027176 -0.000003548 -0.000011817 -0.000068011 -0.000062928 0.000082010 -0.000021484 0.000012232 -0.000050640 0.000042157 -0.000005788 0.000004644 0.000018879 -0.000023851 -0.000023556 -0.000032094 0.000018311 -0.000003462 -0.000002544 0.000006583 -0.000008266 0.000003581 -0.000006634 -0.000012650 -0.000011595 -0.000013136 0.000002723 -0.000000176 -0.000008359 0.000010674 -0.000136371 -0.000027589 0.000033156 -0.000018120 0.000009219 -0.000003563 -0.000012762 -0.000009472 0.000009084 0.000005731 -0.000006497 0.000000922 0.000005444 0.000001469 -0.000003726 -0.000000980 -0.000002063 -0.000007673 -0.000003042 0.000001853 0.000001014 -0.000011069 -0.000001472 -0.000004036 -0.000006721 0.000001474 -0.000004890 282.14819999999986 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000151121 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H15N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.14819999999986 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16141.inp" -scrdir="/scratch/" chk=000151121-Freq.chk nprocshared=8 mem=21GB #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 000151121 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000242 0.000058 0.020716 0.005984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.564645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.8698585554 240 564 240 78 78 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 36 36 36 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 0 282.14819999999986 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668754 0.000000 3.725019 3.201096 0.000000 3.044061 6.090000 4.357084 0.000000 6.979398 6.859052 8.987882 9.605344 0.000000 2.400289 3.292454 4.864891 5.304009 4.655423 0.000000 4.202040 5.443423 6.929236 6.646277 3.092085 2.297598 0.000000 4.473847 2.743944 5.469694 7.385316 4.217658 2.476741 3.655571 0.000000 6.443361 5.162040 7.726450 9.309074 2.359697 4.084953 3.787819 2.451176 0.000000 6.785900 4.224778 7.103893 9.646163 4.696938 4.812394 5.512995 2.353437 2.337544 0.000000 2.443054 1.438052 2.546103 4.805106 6.673096 2.524057 4.732513 3.070672 5.399069 5.040358 0.000000 1.462889 2.500601 3.750302 4.441596 6.083498 1.479037 3.726209 3.074911 5.201181 5.358379 1.559394 0.000000 2.418431 2.490049 1.454576 3.808916 8.092722 3.681904 5.853886 4.604642 6.932742 6.514548 1.540961 2.401777 0.000000 1.501458 3.710073 2.510403 2.405294 8.017659 3.499252 5.370287 5.181339 7.297906 7.352536 2.409130 2.398929 1.553667 0.000000 2.471787 4.912620 3.230300 1.469005 9.369053 4.805996 6.566873 6.584650 8.729997 8.754166 3.777902 3.638174 2.578209 1.517514 0.000000 3.731774 3.352285 5.550840 6.639320 3.666467 1.391301 2.333173 1.368541 2.713417 3.550523 3.085131 2.543505 4.525427 4.676688 6.061763 0.000000 2.877182 4.691823 5.869016 5.365128 4.333581 1.413222 1.342859 3.585343 4.518296 5.784691 3.780313 2.605286 4.712624 4.102711 5.243886 2.246944 0.000000 4.591668 4.771257 6.762168 7.330641 2.411609 2.244002 1.409763 2.499723 2.414802 4.128891 4.392621 3.679981 5.756372 5.651355 6.993441 1.426790 2.174826 0.000000 5.949825 5.504770 7.766296 8.715965 1.369023 3.559954 2.614501 2.848709 1.355688 3.585041 5.403082 4.909187 6.866589 6.937919 8.326717 2.400302 3.589066 1.424016 0.000000 5.794615 3.920531 6.677457 8.695851 3.615454 3.626874 4.138530 1.372608 1.378746 1.375066 4.386819 4.423858 5.923890 6.515470 7.940405 2.281119 4.469398 2.754785 2.359338 0.000000 8.341564 7.782347 10.081400 11.018440 1.481209 5.970928 4.568416 5.060762 2.728959 4.844785 7.786218 7.341976 9.263888 9.328919 10.719307 4.830238 5.783426 3.752688 2.434231 4.106989 0.000000 2.901417 2.125017 2.730379 5.040613 6.267747 2.580398 4.468756 3.043899 5.101819 4.932836 1.117848 2.179450 2.172665 2.751419 4.237875 2.972375 3.671515 4.114556 5.060103 4.217985 7.359979 0.000000 2.106691 2.579562 4.311053 4.987700 6.403065 2.114002 4.225051 3.234480 5.391420 5.364620 2.192164 1.108579 2.904885 3.098610 4.056151 2.915187 3.198395 4.077386 5.207958 4.541479 7.600933 3.064037 0.000000 2.846946 2.627937 2.036480 4.144020 8.696499 4.225205 6.479013 5.006162 7.423726 6.817291 2.172235 2.789316 1.103977 2.208541 2.725684 5.044622 5.310710 6.342329 7.432770 6.331760 9.844835 3.077781 2.871402 0.000000 2.133756 4.217323 2.688891 2.484423 7.893916 3.702708 5.282317 5.406407 7.329667 7.543895 2.821285 2.965297 2.201641 1.110194 2.151093 4.816675 4.113003 5.636500 6.897779 6.658012 9.204637 2.708525 3.881206 3.109647 0.000000 2.577487 4.982479 3.835135 2.145128 9.535926 4.916620 6.730418 6.668459 8.856493 8.829778 4.030979 3.656488 2.943029 2.154364 1.109771 6.174759 5.390332 7.139651 8.474684 8.037808 10.883930 4.716813 3.768998 2.705232 3.052272 0.000000 3.401341 5.137495 2.843478 2.135540 10.157316 5.604715 7.468049 7.128848 9.358376 9.167963 4.133690 4.364794 2.686638 2.139967 1.111346 6.764807 6.171161 7.785579 9.064027 8.475154 11.461540 4.559790 4.772878 2.749491 2.597176 1.813885 0.000000 4.025085 1.022660 4.087712 6.710329 5.979660 2.978769 4.904332 1.786301 4.174182 3.252687 1.967358 2.651458 3.333949 4.342316 5.646901 2.645554 4.372490 4.037408 4.613128 2.907471 6.831062 2.349769 2.710600 3.564939 4.750716 5.707773 5.987777 0.000000 3.963842 3.413600 0.991625 4.639427 8.612371 4.795402 6.681028 5.330807 7.419330 6.905954 2.657320 3.931312 2.016092 2.805935 3.744297 5.381812 5.726661 6.496432 7.441306 6.451288 9.674998 2.416347 4.673411 2.866367 2.603227 4.497221 3.448663 4.141584 0.000000 2.605589 5.260869 5.941462 4.634362 5.259016 2.180555 2.168554 4.569915 5.601867 6.826556 4.168829 2.903204 4.775424 3.837594 4.748795 3.276092 1.086055 3.236196 4.632358 5.531835 6.731979 4.125303 3.505493 5.355076 3.823875 4.898974 5.752766 5.117092 5.853993 0.000000 3.868841 6.884903 5.054353 0.989560 10.499757 6.185806 7.499086 8.277634 10.227932 10.539150 5.665394 5.274006 4.569399 3.275504 2.027567 7.538985 6.213263 8.226246 9.624445 9.602715 11.925626 5.975643 5.699748 4.737881 3.445434 2.394390 2.455755 7.548174 5.424216 5.422640 0.000000 6.695850 3.698647 6.617546 9.483443 5.620565 4.992311 6.068431 2.551097 3.271155 1.016098 4.735923 5.255886 6.112438 7.125128 8.472799 3.897492 6.133976 4.746653 4.427726 2.081467 5.849762 4.750601 5.190877 6.315241 7.394846 8.521954 8.791615 2.832682 6.498311 7.118436 10.348011 0.000000 7.738695 5.231306 8.063682 10.604424 4.736623 5.671462 6.086602 3.270835 2.494502 1.015734 6.034228 6.323183 7.513332 8.329493 9.745946 4.344239 6.525649 4.677215 3.847004 2.064555 4.567371 5.864298 6.330963 7.830611 8.477249 9.830878 10.165871 4.266297 7.820946 7.593390 11.507411 1.768867 0.000000 8.602204 7.798231 10.351151 11.416295 2.133143 6.212409 5.026662 5.059397 2.705667 4.566960 7.968909 7.503073 9.476895 9.643757 11.013833 5.003862 6.162021 4.087819 2.742597 4.000102 1.102727 7.673399 7.606828 9.950648 9.638136 11.082031 11.756678 6.808761 10.027075 7.143403 12.303722 5.565176 4.195991 0.000000 9.017093 8.758231 10.938053 11.583023 2.046725 6.702143 5.015058 6.053657 3.796452 5.943686 8.662710 8.126364 10.102520 10.044147 11.398816 5.676794 6.313931 4.458304 3.293834 5.174322 1.098943 8.207908 8.412771 10.712744 9.869666 11.575608 12.183787 7.830481 10.508376 7.171262 12.473767 6.948046 5.648889 1.817885 0.000000 8.573241 7.704131 9.922221 11.204861 2.133482 6.215228 5.030716 5.059522 2.706251 4.565525 7.759593 7.530723 9.245382 9.415646 10.863171 5.006952 6.167780 4.091553 2.744234 4.000191 1.102741 7.228237 7.872171 9.879944 9.221901 11.108965 11.524126 6.754231 9.441794 7.147959 12.144967 5.564799 4.192671 1.798331 1.817845 0.000000 C11H15N5O5 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 0 282.14819999999986 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6367085 0.1617078 0.1339412 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= 12246 NPrTT= 63321 LenC2= 10419 LenP2D= 33262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.26D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1076.39759566962 -1076.37054327014 0.027052399480 -1076.65564178201 -0.285098511867 -1076.64958607782 0.006055704188 -1076.70106680420 -0.051480726379 -1076.70766850993 -0.006601705728 -1076.70804271166 -0.000374201730 -1076.70807225386 -0.000029542204 -1076.70808274064 -0.000010486785 -1076.70807373163 0.000009009017 -1076.70807406265 -0.000000331026 -1076.70807410122 -0.000000038569 -1076.70807424805 -0.000000146825 -1076.70807425627 -0.000000008225 -1076.70807425696 -0.000000000685 -1076.70807425706 -0.000000000099 -1076.70807425703 0.000000000024 -1076.70807426 17 1.072090509829e+03 -6.001487891683e+03 2.111819449041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391478. IVT= 195178 IEndB= 195178 NGot= 2818572288 MDV= 2400179451 LenX= 2400179451 LenY= 2400121410 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207090. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.91D+02 1.34D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.76D+02 2.96D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 8.00D-01 9.08D-02. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 7.23D-04 1.67D-03. 88 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.41D-07 3.23D-05. 12 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.35D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.19D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.796 10.477 183.187 9.515 -4.469 100.709 387.341 19.840 371.752 26.801 -16.777 169.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2228S Sat Sep 2 18:33:07 2017 -18.81277 -18.78783 -18.77708 -18.76504 -18.74562 -14.07094 -14.03156 -14.02276 -14.01110 -14.00250 -10.02725 -10.01938 -10.00784 -9.98918 -9.96992 -9.96893 -9.96645 -9.96628 -9.95456 -9.95297 -9.94207 -1.00065 -0.98146 -0.95571 -0.94537 -0.93132 -0.92558 -0.92176 -0.84171 -0.83890 -0.81605 -0.72311 -0.71081 -0.70329 -0.66427 -0.63334 -0.60780 -0.60253 -0.56832 -0.56147 -0.54763 -0.51797 -0.50677 -0.48781 -0.48389 -0.47791 -0.46276 -0.45476 -0.45101 -0.44023 -0.43689 -0.42817 -0.42183 -0.40435 -0.40210 -0.39841 -0.38368 -0.38058 -0.36893 -0.36078 -0.34678 -0.33622 -0.33029 -0.30923 -0.30265 -0.29327 -0.28980 -0.28203 -0.27377 -0.25345 -0.24336 -0.24071 -0.23391 -0.23301 -0.22227 -0.22001 -0.21204 -0.19780 -0.06823 -0.03894 -0.00957 0.00601 0.03383 0.03551 0.03893 0.05172 0.06723 0.07574 0.08589 0.09085 0.09374 0.09900 0.10010 0.11678 0.12214 0.13278 0.13507 0.14696 0.14909 0.15371 0.15668 0.16447 0.16870 0.17169 0.17468 0.18960 0.19171 0.20097 0.20313 0.21653 0.21826 0.22215 0.22940 0.23778 0.24042 0.24483 0.25361 0.25891 0.26473 0.26944 0.29037 0.29731 0.30097 0.31293 0.31849 0.32148 0.32446 0.32696 0.33773 0.34507 0.35110 0.35676 0.36582 0.36963 0.38047 0.38947 0.39448 0.40368 0.41121 0.41363 0.42597 0.43051 0.43476 0.44548 0.45578 0.46321 0.48035 0.48973 0.51321 0.51900 0.52585 0.53904 0.54721 0.55405 0.57074 0.58502 0.60631 0.62569 0.64033 0.64898 0.65520 0.66457 0.68739 0.70382 0.72866 0.74181 0.74602 0.76118 0.76670 0.78641 0.79990 0.80285 0.81129 0.81343 0.81858 0.84517 0.85765 0.86524 0.87146 0.88217 0.90091 0.90843 0.91689 0.93266 0.94585 0.95870 0.96543 0.99224 1.00317 1.01176 1.03031 1.04561 1.05206 1.07509 1.07762 1.08803 1.11050 1.11872 1.12882 1.14016 1.15181 1.19674 1.21355 1.22180 1.24322 1.25267 1.27484 1.29065 1.33368 1.39625 1.42606 1.45591 1.47978 1.53995 1.65029 1.71447 1.77249 1.78318 1.81806 22.32727 22.42773 22.44161 22.49227 22.50425 22.51072 22.55511 22.57289 22.59818 22.63685 22.71508 31.44023 31.48824 31.52261 31.52950 31.56262 41.47655 41.49950 41.54089 41.55179 41.58236 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 O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.271461 -0.428014 -0.410802 -0.447582 -0.222505 -0.206443 -0.035886 -0.226539 -0.124044 -0.592019 -0.150945 -0.083242 -0.198184 -0.018267 -0.358567 0.258966 -0.211038 -0.114387 0.170615 0.039010 -0.505819 0.205400 0.264231 0.263555 0.228204 0.207362 0.220208 0.381384 0.335908 0.297459 0.348751 0.333504 0.335325 0.238323 0.239652 0.237887 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 O O O O O N N N N N C C C C C C C C C C C -0.271461 -0.046629 -0.074893 -0.098831 -0.222505 -0.206443 -0.035886 -0.226539 -0.124044 0.076810 0.054454 0.180989 0.065370 0.209937 0.069003 0.258966 0.086421 -0.114387 0.170615 0.039010 0.210042 0.00000 5.30106511e-01 1.12716024e+00 -1.07135923e-02 2.43795691e+02 1.04770878e+01 1.83187217e+02 9.51467588e+00 -4.46909421e+00 1.00708924e+02 -5.7802 -3.0843 -0.0009 -0.0007 -0.0006 9.8891 29.5015 35.2225 55.7926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4470 35.1440 55.7819 73.8335 87.0491 111.2599 127.1049 136.3727 145.0082 163.1641 181.6883 208.0440 219.8092 230.5185 232.9412 241.8167 261.0551 278.9251 310.6761 324.9130 352.1510 377.2924 384.1971 420.1815 457.4712 481.8461 484.4580 498.2857 527.9652 559.0371 570.9512 596.9637 624.5643 646.8045 654.0256 682.1475 713.4825 763.6718 775.3501 813.4933 821.5984 836.0740 846.7811 904.3017 948.8870 969.5496 987.8787 992.3642 1007.1378 1026.6250 1033.6773 1037.7838 1050.8314 1077.2455 1103.6386 1111.4421 1113.0267 1150.5668 1171.6499 1177.4723 1191.2750 1205.6369 1214.8703 1223.1803 1231.3049 1266.7218 1276.7008 1297.6774 1311.9547 1333.2560 1339.1911 1344.1787 1351.9680 1365.3276 1387.2792 1391.3824 1422.4128 1433.6326 1446.2968 1451.6669 1457.2116 1462.4226 1472.7617 1515.6443 1545.1349 1576.6005 1616.9758 2894.8822 2949.5026 2984.3007 2987.9404 2993.8360 3004.8609 3013.6731 3063.7871 3108.1391 3148.8825 3261.3580 3547.7053 3565.4619 3577.9921 3720.8865 5.4972 5.9401 5.7793 5.4969 5.1561 4.8494 2.8855 6.6927 1.2370 2.3433 3.9026 2.8797 1.4501 2.6064 2.3489 5.1022 3.6838 5.0596 5.2658 4.4193 6.5173 6.7424 3.4058 3.3622 1.2204 8.0404 4.0937 1.0572 4.2942 4.8048 5.6270 5.8514 5.0551 7.3317 7.4330 4.7950 11.2635 6.1182 7.4488 4.0968 4.8035 1.3910 1.1567 7.9545 4.9765 5.8226 5.9526 4.2025 5.8407 3.0805 2.8231 3.0544 2.8471 3.5854 3.4951 1.2540 1.9577 1.5546 2.6528 1.9849 1.3872 1.3713 1.1200 2.7720 1.5092 1.4161 2.5862 1.4682 1.3110 2.9711 1.4466 1.6307 1.3133 2.8704 1.3277 4.0489 1.6052 2.5398 1.9401 1.0598 1.0826 1.0588 1.6954 2.3587 8.4341 6.3952 1.5927 1.0822 1.0557 1.0855 1.0722 1.0820 1.0293 1.1052 1.0861 1.1045 1.1049 1.0990 1.0660 1.0446 1.0666 1.1058 0.0028 0.0043 0.0106 0.0177 0.0230 0.0354 0.0275 0.0733 0.0153 0.0368 0.0759 0.0734 0.0413 0.0816 0.0751 0.1758 0.1479 0.2319 0.2995 0.2749 0.4762 0.5655 0.2962 0.3497 0.1505 1.0999 0.5661 0.1547 0.7052 0.8847 1.0807 1.2286 1.1618 1.8072 1.8733 1.3146 3.3782 2.1023 2.6384 1.5974 1.9104 0.5729 0.4887 3.8326 2.6400 3.2248 3.4227 2.4384 3.4906 1.9129 1.7773 1.9382 1.8523 2.4514 2.5082 0.9127 1.4289 1.2125 2.1456 1.6214 1.1599 1.1744 0.9739 2.4435 1.3481 1.3387 2.4837 1.4567 1.3295 3.1116 1.5285 1.7359 1.4143 3.1526 1.5055 4.6183 1.9135 3.0756 2.3910 1.3159 1.3545 1.3342 2.1666 3.1924 11.8638 9.3659 2.4535 5.3435 5.4109 5.6959 5.6398 5.7140 5.4756 5.9142 6.0066 6.2869 6.4551 6.8871 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