Gaussian 09 GINC-KIMIK2025 CBGUSER 000169748 EM64L-G09RevD.01 7-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 298.1954999999998 0 1 AuxInfo=1/0/N:20,21,16,17,10,15,19,12,11,13,18,14,23,22,8,9,3,5,4,7,6,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,21.2,23.1/rA:36OO1NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s3;s4;s5s6s13;s5s11;s12;s12;s7s8s13;;s16s19;s17s19;s6s7s9;s1s2s19;s10;s10;s3;s15;s16;s17;s20;s21;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20501.inp" -scrdir="/scratch/" chk=000169748.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169748 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 19 20 21 23 36 23 10 12 26 11 13 14 15 14 22 18 22 18 32 33 22 34 35 11 24 25 15 16 17 14 18 27 20 28 21 29 20 21 23 30 31 1.3613 0.9809 1.2352 1.4654 1.3739 1.014 1.342 1.3469 1.3384 1.347 1.3385 1.3462 1.3453 1.3378 1.4192 1.0124 1.0127 1.4116 1.0106 1.0107 1.4874 1.0975 1.0975 1.3679 1.4135 1.4134 1.3966 1.3817 1.0834 1.3949 1.087 1.3949 1.0882 1.3948 1.3949 1.4545 1.0869 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 10 10 12 11 14 14 18 18 18 32 22 22 34 3 3 3 11 11 24 4 4 10 3 3 16 4 4 14 5 5 6 5 5 11 12 12 20 12 12 21 7 7 8 20 20 21 16 16 19 17 17 19 6 6 7 1 1 2 1 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 12 26 26 13 15 22 22 32 33 33 34 35 35 11 24 25 24 25 25 10 15 15 16 17 17 14 18 18 6 13 13 11 27 27 20 28 28 21 29 29 8 13 13 21 23 23 19 30 30 19 31 31 7 9 9 2 19 19 111.8372 122.9668 118.6741 118.3568 117.2069 118.6815 117.4276 114.1833 117.0379 118.2189 118.4723 119.4671 119.4597 121.0732 112.5283 109.4212 110.2313 108.4398 108.865 107.1966 117.8647 121.1266 121.0086 121.2995 121.2748 117.4256 122.2591 121.7216 116.0192 119.7593 119.1337 121.1069 121.5922 115.5784 122.8294 121.2944 121.4335 117.2719 121.2877 119.7543 118.958 117.4127 124.6469 117.9404 120.0075 119.9968 119.9956 119.9914 118.9076 121.1009 119.9934 117.5802 122.4264 126.616 116.6281 116.7559 122.1073 112.4739 125.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 12 12 12 26 26 26 10 10 26 26 13 13 11 11 15 15 14 14 22 22 14 14 22 22 18 18 32 32 33 33 34 34 35 35 3 3 24 24 25 25 4 4 10 10 3 3 17 17 3 3 16 16 4 4 18 18 4 4 14 14 12 12 28 28 12 12 29 29 21 21 23 23 20 20 23 23 20 20 21 21 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 23 23 10 10 10 10 10 10 12 12 12 12 11 11 13 13 14 14 15 15 14 14 22 22 18 18 22 22 18 18 18 18 22 22 22 22 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 2 19 11 24 25 11 24 25 16 17 16 17 10 15 14 18 6 13 11 27 5 13 7 9 8 13 6 9 7 13 7 13 6 7 6 7 4 15 4 15 4 15 5 27 5 27 20 28 20 28 21 29 21 29 5 6 5 6 7 8 7 8 19 30 19 30 19 31 19 31 16 30 16 30 17 31 17 31 1 2 1 2 -0.0131 -179.9622 -177.5601 61.8197 -55.8286 2.9959 -117.6243 124.7274 0.001 -179.9229 179.4467 -0.4772 -179.9959 -0.0142 0.0131 -179.9888 179.999 0.001 -0.0023 -179.9044 -179.9986 -0.0006 0.0028 -179.993 179.9981 -0.0031 -0.001 179.9948 -0.6021 179.399 -152.401 27.6002 -179.9566 0.0472 -0.0343 179.9694 -90.0174 90.0009 31.1653 -148.8164 147.4783 -32.5034 0.0092 179.9042 179.9903 -0.1147 -179.9264 -0.1113 0.0002 179.8154 179.933 -0.0499 0.0064 -179.9766 -0.0067 179.9953 179.9951 -0.0029 -179.9933 0.0055 0.005 -179.9962 0.0018 179.941 -179.8208 0.1184 -0.0149 -179.981 179.9682 0.002 -0.0102 -179.9481 179.9462 0.0083 0.0167 179.9812 -179.9397 0.0248 179.9369 -0.0102 -0.1067 179.9462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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= 13530 NPrTT= 70647 LenC2= 10395 LenP2D= 33138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.26D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00147 0.00514 0.01368 0.01414 0.01533 0.01545 0.01665 0.01759 0.01821 0.01895 0.01920 0.01972 0.02009 0.02029 0.02050 0.02110 0.02152 0.02157 0.02157 0.02203 0.02293 0.02337 0.02427 0.02433 0.02469 0.02476 0.03194 0.03552 0.05215 0.05332 0.05631 0.06686 0.09839 0.13078 0.13795 0.15295 0.15857 0.15988 0.15999 0.16000 0.16001 0.16008 0.16011 0.16038 0.16420 0.21406 0.21912 0.21989 0.22394 0.22910 0.23422 0.23867 0.24682 0.24840 0.24928 0.25000 0.25004 0.25013 0.25031 0.25051 0.25213 0.25613 0.27085 0.33884 0.33979 0.34076 0.35035 0.35164 0.35210 0.35249 0.35544 0.36381 0.37112 0.39094 0.40916 0.41324 0.41560 0.44200 0.44430 0.45068 0.45323 0.45550 0.45742 0.45789 0.45860 0.45943 0.46473 0.47041 0.48573 0.50341 0.51075 0.51589 0.52373 0.52665 0.53291 0.54095 0.55799 0.56400 0.56913 0.57744 0.87132 RFO step: Lambda=-9.89476893D-09. 1 2 0.00071903 0.00000035 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.66977 1.87884 2.37924 2.77925 2.62823 1.92832 2.56339 2.58921 2.63403 2.54897 2.58931 2.58193 2.55215 2.62962 2.57769 1.92273 1.92801 2.59003 1.92087 1.92198 2.86348 2.09595 2.09570 2.71802 2.70259 2.70536 2.73070 2.75863 2.07275 2.65084 2.06715 2.64507 2.07330 2.68386 2.69033 2.78499 2.06984 2.06664 1.88402 2.16627 2.04527 2.06059 2.03797 2.03092 2.01308 2.03222 2.09262 2.06280 2.12775 2.08399 2.07284 2.12635 1.93453 1.95260 1.89831 1.89004 1.91034 1.87687 2.06587 2.09676 2.12055 2.12697 2.08596 2.07024 2.15433 2.08899 2.03987 2.07246 2.07837 2.13235 2.16799 2.02996 2.08523 2.09721 2.10214 2.08376 2.10674 2.08285 2.09359 2.10108 2.11389 2.06822 2.07409 2.07204 2.13706 2.11358 2.10418 2.06540 2.10447 2.10137 2.07734 2.23496 2.03953 2.00870 2.10742 1.96802 2.20774 0.00140 -3.14035 -2.94187 1.22983 -0.84086 0.36239 -1.74909 2.46340 0.02447 -3.12043 3.00207 -0.14283 -3.13334 0.00652 -0.00743 3.13619 -3.14010 -0.00060 -0.00005 3.13772 3.13906 -0.00037 0.00017 -3.14108 -3.14107 0.00002 0.00000 3.14126 0.00143 -3.13967 3.13923 -0.00187 3.13965 -0.00165 0.00176 -3.13954 -1.96029 1.18307 0.18777 -2.95206 2.22906 -0.91077 -0.00306 -3.14071 3.13674 -0.00092 3.12878 -0.02590 -0.00953 3.11898 -3.13257 0.00328 0.00582 -3.14152 0.00454 -3.13922 -3.13903 0.00040 3.13949 -0.00260 -0.00021 3.14089 0.00637 3.14138 -3.12228 0.01274 0.00115 3.14001 -3.13466 0.00420 0.00069 -3.13447 3.13869 0.00353 -0.00446 3.13983 3.14087 0.00197 -3.13942 0.00201 -0.00155 3.13987 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 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0.00000 -0.00017 -0.00002 0.00007 0.00004 0.00013 0.00003 0.00011 -0.00003 0.00006 0.00008 0.00000 0.00016 0.00008 0.00010 0.00005 0.00002 -0.00002 -0.00003 0.00001 -0.00012 -0.00007 0.00000 0.00003 -0.00008 -0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 2.66967 1.87884 2.37929 2.77920 2.62824 1.92833 2.56344 2.58916 2.63397 2.54899 2.58929 2.58195 2.55218 2.62962 2.57768 1.92273 1.92802 2.59003 1.92087 1.92198 2.86347 2.09594 2.09572 2.71797 2.70256 2.70537 2.73075 2.75862 2.07275 2.65084 2.06716 2.64506 2.07330 2.68386 2.69034 2.78500 2.06984 2.06664 1.88407 2.16627 2.04528 2.06054 2.03799 2.03096 2.01309 2.03221 2.09263 2.06279 2.12776 2.08400 2.07283 2.12635 1.93461 1.95256 1.89836 1.89001 1.91031 1.87684 2.06583 2.09674 2.12061 2.12696 2.08596 2.07026 2.15433 2.08899 2.03987 2.07249 2.07834 2.13235 2.16799 2.02996 2.08523 2.09720 2.10214 2.08378 2.10674 2.08283 2.09361 2.10107 2.11390 2.06822 2.07409 2.07205 2.13704 2.11359 2.10421 2.06537 2.10446 2.10140 2.07732 2.23497 2.03952 2.00870 2.10741 1.96809 2.20769 0.00141 -3.14036 -2.94259 1.22913 -0.84153 0.36202 -1.74944 2.46308 0.02523 -3.11973 3.00248 -0.14248 -3.13333 0.00645 -0.00744 3.13610 -3.14010 -0.00067 -0.00005 3.13788 3.13892 -0.00044 0.00011 -3.14111 -3.14115 -0.00011 0.00017 3.14140 0.00145 -3.13960 3.13912 -0.00193 3.13962 -0.00165 0.00187 -3.13941 -1.96023 1.18321 0.18780 -2.95195 2.22902 -0.91073 -0.00298 -3.14080 3.13674 -0.00109 3.12876 -0.02583 -0.00949 3.11910 -3.13254 0.00339 0.00580 -3.14147 0.00462 -3.13921 -3.13887 0.00048 3.13958 -0.00255 -0.00019 3.14086 0.00633 3.14139 -3.12240 0.01266 0.00115 3.14004 -3.13474 0.00415 0.00070 -3.13450 3.13870 0.00350 -0.00445 3.13981 3.14087 0.00194 -3.13945 0.00196 -0.00158 3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.003216 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.946064e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 19 20 21 23 36 23 10 12 26 11 13 14 15 14 22 18 22 18 32 33 22 34 35 11 24 25 15 16 17 14 18 27 20 28 21 29 20 21 23 30 31 1.4128 0.9942 1.259 1.4707 1.3908 1.0204 1.3565 1.3702 1.3939 1.3489 1.3702 1.3663 1.3505 1.3915 1.3641 1.0175 1.0203 1.3706 1.0165 1.0171 1.5153 1.1091 1.109 1.4383 1.4301 1.4316 1.445 1.4598 1.0969 1.4028 1.0939 1.3997 1.0971 1.4202 1.4237 1.4738 1.0953 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 10 10 12 11 14 14 18 18 18 32 22 22 34 3 3 3 11 11 24 4 4 10 3 3 16 4 4 14 5 5 6 5 5 11 12 12 20 12 12 21 7 7 8 20 20 21 16 16 19 17 17 19 6 6 7 1 1 2 1 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 12 26 26 13 15 22 22 32 33 33 34 35 35 11 24 25 24 25 25 10 15 15 16 17 17 14 18 18 6 13 13 11 27 27 20 28 28 21 29 29 8 13 13 21 23 23 19 30 30 19 31 31 7 9 9 2 19 19 107.9464 124.1181 117.1854 118.0634 116.7674 116.3632 115.341 116.4379 119.8984 118.1899 121.9114 119.4038 118.7648 121.831 110.8406 111.8759 108.765 108.2913 109.4547 107.5368 118.3659 120.1356 121.4985 121.8666 119.517 118.6161 123.4338 119.6901 116.876 118.7432 119.0818 122.1749 124.2169 116.3079 119.4748 120.1612 120.4437 119.3909 120.7073 119.3382 119.9537 120.383 121.1167 118.5003 118.8364 118.719 122.4442 121.0994 120.5607 118.3389 120.5774 120.3996 119.0228 128.0535 116.8567 115.0898 120.7465 112.7594 126.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 12 12 12 26 26 26 10 10 26 26 13 13 11 11 15 15 14 14 22 22 14 14 22 22 18 18 32 32 33 33 34 34 35 35 3 3 24 24 25 25 4 4 10 10 3 3 17 17 3 3 16 16 4 4 18 18 4 4 14 14 12 12 28 28 12 12 29 29 21 21 23 23 20 20 23 23 20 20 21 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 23 23 10 10 10 10 10 10 12 12 12 12 11 11 13 13 14 14 15 15 14 14 22 22 18 18 22 22 18 18 18 18 22 22 22 22 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 2 19 11 24 25 11 24 25 16 17 16 17 10 15 14 18 6 13 11 27 5 13 7 9 8 13 6 9 7 13 7 13 6 7 6 7 4 15 4 15 4 15 5 27 5 27 20 28 20 28 21 29 21 29 5 6 5 6 7 8 7 8 19 30 19 30 19 31 19 31 16 30 16 30 17 31 17 31 1 2 1 0.08 -179.9289 -168.5567 70.4643 -48.1778 20.7635 -100.2154 141.1425 1.4022 -178.7877 172.0062 -8.1836 -179.527 0.3733 -0.4256 179.6906 -179.9148 -0.0345 -0.0027 179.7782 179.855 -0.0214 0.01 -179.9708 -179.9698 0.0012 0.0001 179.9811 0.0819 -179.8898 179.8644 -0.1074 179.8885 -0.0948 0.101 -179.8823 -112.3164 67.7847 10.7582 -169.1407 127.7157 -52.1832 -0.1752 -179.9496 179.7219 -0.0525 179.2658 -1.484 -0.546 178.7042 -179.4828 0.1877 0.3336 -179.996 0.2601 -179.8639 -179.8531 0.0229 179.8793 -0.1492 -0.012 179.9595 0.3647 179.9878 -178.8934 0.7297 0.0658 179.9093 -179.6026 0.2409 0.0394 -179.5919 179.8336 0.2023 -0.2555 179.8989 179.9584 0.1128 -179.8754 0.1151 -0.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1954999999998 AuxInfo=1/0/N:20,21,16,17,10,15,19,12,11,13,18,14,23,22,8,9,3,5,4,7,6,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,21.2,23.1/rA:36OO1NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s3;s4;s5s6s13;s5s11;s12;s12;s7s8s13;;s16s19;s17s19;s6s7s9;s1s2s19;s10;s10;s3;s15;s16;s17;s20;s21;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272977 0.000000 6.301825 6.449671 0.000000 9.391629 9.354888 3.225205 0.000000 10.658919 10.694080 4.478084 2.767247 0.000000 12.499574 12.630281 6.241871 3.619523 2.315473 0.000000 12.774137 12.913468 6.696821 3.636319 4.101499 2.398030 0.000000 11.221561 11.277276 5.573905 2.756959 4.757050 4.115058 2.362584 0.000000 14.505995 14.706387 8.311851 5.438469 4.662448 2.346976 2.341519 4.703915 0.000000 7.402877 7.171626 1.465360 2.424709 3.732493 5.531773 6.039116 4.999118 7.645605 0.000000 8.721312 8.630254 2.455575 1.341989 2.369801 4.044364 4.710206 4.098240 6.180495 1.487411 0.000000 4.963171 5.097056 1.373931 4.506421 5.794192 7.614305 8.008557 6.704175 9.678812 2.495207 3.758366 0.000000 10.626278 10.669959 4.403213 1.346941 2.358321 2.381920 2.415001 2.400122 4.091643 3.654173 2.295224 5.738450 0.000000 11.228450 11.302701 4.943789 2.402637 1.338402 1.338527 2.763098 3.655892 3.569108 4.193332 2.705944 6.312054 1.396555 0.000000 9.413679 9.367461 3.284606 2.360065 1.346981 3.537167 4.893260 4.919834 5.856702 2.485930 1.367889 4.546651 2.665058 2.310011 0.000000 4.756114 4.267277 2.429724 5.160254 6.504899 8.401898 8.777073 7.357073 10.498656 2.905728 4.374778 1.413512 6.463766 7.066767 5.184877 0.000000 4.067446 4.803624 2.429369 5.530116 6.730178 8.467436 8.823543 7.523061 10.460661 3.792203 4.876062 1.413443 6.675256 7.226018 5.571306 2.415845 0.000000 11.514795 11.599411 5.475721 2.383338 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14.753322 14.914646 8.424699 5.464424 4.709472 2.331790 2.330740 4.685824 0.000000 7.552982 7.284678 1.470717 2.467640 3.837548 5.662344 6.127127 5.078987 7.714782 0.000000 8.846687 8.734793 2.458618 1.356486 2.463754 4.147277 4.769863 4.144761 6.221632 1.515286 0.000000 5.070972 5.157488 1.390801 4.747976 5.686827 7.706043 8.309346 7.193496 9.814520 2.528230 3.783011 0.000000 10.978487 10.954361 4.569399 1.370153 2.447236 2.464598 2.447995 2.427338 4.094856 3.713662 2.321955 5.940731 0.000000 11.348577 11.425294 5.003091 2.479346 1.393867 1.370203 2.814109 3.718582 3.559760 4.292206 2.777260 6.375823 1.445023 0.000000 9.279994 9.295612 3.146861 2.422363 1.348858 3.583241 4.950547 4.989784 5.872677 2.577259 1.438314 4.398740 2.695753 2.330679 0.000000 4.862042 4.316416 2.465740 5.381511 6.493037 8.540380 9.054595 7.773656 10.650319 2.970915 4.441564 1.430150 6.662775 7.177977 5.149186 0.000000 4.185615 4.891936 2.438398 5.800637 6.502692 8.495721 9.175807 8.145081 10.580851 3.821014 4.873823 1.431613 6.892176 7.233070 5.314382 2.460899 0.000000 12.099668 12.064743 5.775724 2.447391 3.754158 2.838156 1.350540 1.364054 3.553984 4.914912 3.668663 7.115659 1.459803 2.475139 4.153926 7.805774 8.041557 0.000000 2.403926 2.442179 4.245520 7.547582 8.429600 10.535310 11.141631 9.873494 12.666403 5.229664 6.595335 2.854991 8.781117 9.209967 7.130002 2.458234 2.452222 9.919007 0.000000 3.714661 2.914359 3.736779 6.773220 7.819656 9.912686 10.442665 9.106353 12.037390 4.373282 5.836159 2.455403 8.058033 8.555762 6.477531 1.402764 2.820968 9.186807 1.420236 0.000000 2.785913 3.717284 3.720750 7.108272 7.828113 9.873797 10.545635 9.421615 11.974917 4.987835 6.170052 2.460739 8.246748 8.601373 6.609856 2.831819 1.399710 9.385242 1.423662 2.448324 0.000000 13.463871 13.575916 7.099923 4.094330 3.595645 1.366300 1.391537 3.597943 1.370586 6.358879 4.876361 8.490269 2.724494 2.312310 4.642087 9.301385 9.303215 2.331049 11.344881 10.691712 10.692025 0.000000 1.412779 1.259042 5.718871 9.000379 9.869503 12.000490 12.605219 11.284579 14.139415 6.664834 8.053006 4.328170 10.246728 10.675837 8.568711 3.789123 3.815759 11.372151 1.473754 2.490087 2.539679 12.817786 0.000000 7.763970 7.342640 2.146797 2.520565 4.597823 6.114957 6.141939 4.702705 7.975130 1.109127 2.140372 2.947856 3.883795 4.773456 3.462263 3.130813 4.255010 4.836580 5.427390 4.474976 5.318458 6.605126 6.810098 0.000000 7.509738 7.000182 2.107661 3.231357 4.118605 6.110679 6.779672 5.851477 8.236073 1.108997 2.155307 2.759590 4.369196 4.765691 2.823841 2.785502 4.128365 5.621267 5.144008 4.126629 5.126765 6.907650 6.509140 1.789215 0.000000 6.777601 7.183879 1.020422 3.379210 4.156941 5.954529 6.592976 5.771185 7.989664 2.139059 2.560494 2.076273 4.340427 4.698919 3.085089 3.368603 2.603622 5.507798 4.799198 4.528443 3.996436 6.706356 6.257984 2.781727 2.944801 0.000000 8.718660 8.751344 3.080490 3.405726 2.081807 4.455864 6.021062 6.061672 6.782927 2.790152 2.196438 4.107791 3.792458 3.317270 1.096853 4.817136 4.941997 5.250770 6.639123 6.044509 6.145906 5.617489 8.028912 3.839738 2.737741 3.131658 0.000000 5.830396 4.967412 2.729223 5.004063 6.270205 8.247983 8.671376 7.339598 10.317853 2.645345 4.131376 2.197109 6.303235 6.882894 4.936700 1.093890 3.459457 7.408745 3.442527 2.161128 3.925522 8.962889 4.650777 2.643709 2.232526 3.734905 4.699044 0.000000 4.825837 5.852394 2.666510 5.758393 6.260391 8.140656 8.875935 8.010365 10.167321 4.136955 4.900034 2.189154 6.706870 6.960002 5.211588 3.454969 1.097143 7.826528 3.445914 3.918101 2.167127 8.943915 4.703829 4.651862 4.616953 2.392467 4.895126 4.369304 0.000000 4.057540 2.581027 4.635194 7.428826 8.547926 10.633448 11.108528 9.695325 12.745721 5.035586 6.526275 3.453115 8.735684 9.270414 7.199403 2.174832 3.916074 9.834069 2.166479 1.095314 3.433568 11.393199 2.668615 5.024690 4.637584 5.499220 6.764592 2.496569 5.013209 0.000000 2.419486 4.018439 4.604877 7.955004 8.551461 10.559106 11.270202 10.206667 12.631184 5.953484 7.039933 3.454226 9.032834 9.334919 7.399392 3.925371 2.168961 10.151493 2.175671 3.436189 1.093619 11.383932 2.759887 6.307129 6.147096 4.705699 6.914523 5.019006 2.500928 4.329727 0.000000 12.913246 12.787103 6.927112 3.806635 5.775338 4.802394 2.569926 1.017463 4.811565 6.066462 5.162209 8.134314 3.358647 4.539745 5.980710 8.696930 9.057222 2.068691 10.767979 10.006317 10.316895 3.946979 12.160660 5.625507 6.836479 6.717512 7.060207 8.253149 8.903472 10.574118 11.082124 0.000000 11.208938 11.016559 5.275966 2.389594 4.945063 4.757756 3.264609 1.020261 5.570359 4.385845 3.702513 6.428792 2.571367 4.001727 4.782431 6.929785 7.419613 2.053395 9.026354 8.232582 8.644726 4.384147 10.412588 3.862780 5.185187 5.187168 5.793376 6.485028 7.374364 8.792796 9.459604 1.781469 0.000000 15.443041 15.587090 9.105305 6.010112 5.611731 3.257815 2.488081 4.749214 1.016481 8.366233 6.908533 10.494805 4.666997 4.376180 6.706833 11.312696 11.270843 3.831492 13.348164 12.703550 12.664764 2.068751 14.821291 8.518075 8.933012 8.668443 7.663612 10.956649 10.858559 13.397940 13.323059 4.656355 5.715928 0.000000 15.049250 15.259140 8.791453 6.038849 4.788731 2.498793 3.260848 5.595591 1.017067 8.137226 6.623206 10.168619 4.681636 3.857979 6.059855 11.031612 10.890896 4.382905 12.999695 12.404779 12.279395 2.062654 14.466254 8.513244 8.589114 8.339475 6.862320 10.729033 10.446037 13.128085 12.907536 5.791798 6.430733 1.777125 0.000000 0.994240 2.366729 7.376623 10.729158 11.477391 13.602494 14.255903 12.971943 15.732103 8.462489 9.785665 6.010526 11.934687 12.313459 10.223257 5.685564 5.174159 13.051399 3.248567 4.440437 3.774847 14.437863 1.962161 8.640713 8.370294 7.760317 9.641142 6.595566 5.817474 4.587904 3.386338 13.830038 12.115817 16.421298 16.028216 0.000000 1.0348031 0.0720290 0.0702572 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= 236 237 237 237 237 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 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= 13530 NPrTT= 70647 LenC2= 10285 LenP2D= 32721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.00D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1073.29488843537 -1073.29185296387 0.003035471505 -1071.53409969233 1.757753271536 -1073.48914734204 -1.955047649709 -1073.57339141261 -0.084244070568 -1073.62172890675 -0.048337494135 -1073.65387695213 -0.032148045381 -1073.65805178299 -0.004174830867 -1073.65818612613 -0.000134343138 -1073.65825663356 -0.000070507431 -1073.65826675481 -0.000010121249 -1073.65827421993 -0.000007465123 -1073.65828130404 -0.000007084105 -1073.65828762576 -0.000006321722 -1073.65820493618 0.000082689584 -1073.65820522595 -0.000000289775 -1073.65820521811 0.000000007847 -1073.65820541424 -0.000000196132 -1073.65820543572 -0.000000021479 -1073.65820543615 -0.000000000432 -1073.65820543621 -0.000000000063 -1073.65820543625 -0.000000000040 -1073.65820544 22 1.070267270592e+03 -5.916332529890e+03 2.067027187334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68384630e+00 1.15813630e+00 7.79396481e-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 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006389919 0.005476541 0.033500523 -0.022756499 -0.002241639 -0.030879593 0.008827096 -0.003365465 0.001923924 -0.011927696 0.019688638 -0.003526165 -0.016517152 -0.046954526 0.003262273 0.027017679 -0.022432833 0.010053271 -0.010217070 0.030744675 -0.008445372 0.015700278 -0.027685597 0.012446354 -0.030159611 0.005549507 -0.007336485 -0.010654676 0.005871246 -0.002128931 -0.026067526 0.033764464 -0.007942156 -0.002687033 -0.000179437 -0.003054416 -0.027965850 -0.010710695 -0.004514026 0.013341827 -0.004268744 0.003588366 0.031698547 -0.037723459 0.012935617 -0.001183179 -0.001833896 -0.013882186 -0.000028718 0.001431541 0.009897012 0.008507461 0.096533202 -0.010276987 -0.014389457 0.001794140 0.002869229 0.010616076 -0.002274497 -0.008992389 0.019366022 0.000561732 0.015493035 0.051391169 -0.034611511 0.013734950 0.015857942 -0.002320714 -0.004722011 -0.000426575 0.005048440 -0.005405336 -0.003943694 -0.006632778 -0.002807666 0.003702897 0.000851376 0.003690155 -0.006357541 -0.005731724 -0.000835746 0.004828907 -0.000780019 -0.002732533 0.003951181 0.000338461 0.005262561 -0.005898179 0.000161451 -0.002638416 -0.006661053 0.000638442 0.000504159 0.005613929 0.004038701 0.001025258 -0.008198264 -0.002574799 -0.007189880 0.002208481 0.005187895 -0.000387416 -0.000610010 -0.005760983 0.000782913 -0.009589789 0.000402864 -0.003271889 0.096533202 0.017225753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.69219455737 -1073.69225158620 -0.000057028828 -1073.69225098978 0.000000596417 -1073.69225190372 -0.000000913937 -1073.69225198538 -0.000000081661 -1073.69225200779 -0.000000022412 -1073.69225200884 -0.000000001051 -1073.69225200897 -0.000000000134 -1073.69225200898 -0.000000000008 -1073.69225200898 0.000000000005 -1073.69225201 10 1.068810691957e+03 -5.859358964912e+03 2.039519147624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795104 -18.748018 -14.041648 -14.040373 -14.035683 -14.029828 -14.024028 -14.012160 -13.997955 -10.021587 -10.020939 -10.012887 -9.991054 -9.972025 -9.968142 -9.965483 -9.964564 -9.960120 -9.914731 -9.914276 -9.914171 -9.911730 -9.910415 -0.997864 -0.946760 -0.916658 -0.915121 -0.889177 -0.877997 -0.854688 -0.826788 -0.809305 -0.780520 -0.737649 -0.696629 -0.686222 -0.660252 -0.641038 -0.613457 -0.593995 -0.592808 -0.558718 -0.540412 -0.538120 -0.533558 -0.515210 -0.496199 -0.494426 -0.468091 -0.461547 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0.83035 0.88396 0.73278 0.92084 1.07413 0.95175 -0.04976 0.22055 0.30160 1.15965 0.83045 0.87778 0.72523 1.02583 1.00617 0.92601 0.13415 0.13412 0.26495 1.15905 0.83132 0.82158 0.74557 1.02026 0.98517 1.15074 0.20913 0.21935 0.46663 1.15908 0.83133 0.82516 0.72642 0.96864 1.02479 1.15897 0.19172 0.21486 0.47593 1.17425 0.81418 0.72790 0.70724 0.84787 0.97066 0.84274 0.07540 0.21579 0.09331 1.17436 0.81404 0.76031 0.41181 0.89456 0.87305 0.80587 -0.17311 0.06029 0.21204 1.17444 0.81410 0.77252 0.29749 0.83579 0.76966 0.95356 -0.08192 0.18609 -0.20738 1.17423 0.81407 0.75768 0.37008 0.86772 0.91134 0.84696 0.05466 0.09790 0.22669 1.17437 0.81408 0.77609 0.32190 0.88593 0.88290 0.79801 -0.08300 0.24164 0.21768 1.17443 0.81405 0.76927 0.52763 0.89814 0.92492 0.75892 0.16046 0.19378 0.20132 1.17430 0.81414 0.74508 0.53206 0.92330 0.81092 0.90860 0.03960 0.27881 0.11936 1.17431 0.81414 0.74419 0.54260 0.92078 0.80908 0.90573 0.12087 0.27061 0.10900 1.17442 0.81398 0.78036 0.26678 0.90472 0.86796 0.77444 0.07857 0.05303 0.14051 1.17428 0.81404 0.74987 0.43149 0.87905 0.83412 0.92120 -0.07189 0.24775 -0.23694 1.17441 0.81395 0.75351 0.58534 0.92877 0.72409 0.94632 0.09037 0.21789 0.13760 1.17442 0.81401 0.75599 0.55768 0.92977 0.72862 0.94277 0.03954 0.22155 0.14561 1.17446 0.81430 0.78446 0.25012 0.86830 0.86755 0.78742 0.03563 0.26351 0.18637 1.17464 0.81386 0.80532 0.23789 0.91868 0.72942 0.79180 0.14213 0.18458 0.10177 0.50990 0.24174 0.51016 0.26647 0.49566 0.19585 0.51369 0.22251 0.51738 0.24124 0.51467 0.26272 0.51081 0.22255 0.51194 0.21696 0.48677 0.17909 0.48079 0.16554 0.48806 0.17796 0.48656 0.17279 0.47401 0.14739 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 N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.451127 -0.268880 -0.431440 -0.029400 0.050355 -0.025898 -0.084352 -0.608814 -0.576889 -0.469341 0.166795 0.485653 -0.121340 -0.029584 -0.422910 -0.346162 -0.411312 0.145212 0.257034 -0.372255 -0.309946 -0.032103 0.099910 0.248360 0.223367 0.308492 0.263802 0.241384 0.222614 0.266642 0.271100 0.334142 0.353674 0.333976 0.340650 0.378591 0.00000 2.14503125e+00 1.40232710e+00 1.80351358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4521 3.5644 0.4584 6.5300 -133.6261 -132.9445 -129.1417 13.5537 -12.2752 -0.8643 -1.7220 -1.0404 2.7624 13.5537 -12.2752 -0.8643 417.7566 56.8393 -9.2961 20.1323 45.0205 145.4337 4.3814 4.8857 -26.1284 -9.0461 -14221.7082 -762.6545 -634.6399 -186.0051 -635.0366 57.0655 50.0070 -9.1967 100.6432 -2953.2274 -3035.7345 -254.9399 -56.6023 -67.2804 -52.4894 0 -1073.692252 4.389E-9 1.202E-5 -1.2802624,-0.773524,2.0537864,10.0768349,-9.1263312,-0.6425507 C01 [X(C14H13N7O2)] 2.1450313 1.4023271 0.1803514 @ 0.000006912 -0.000006073 -0.000037710 -0.000013027 0.000003146 -0.000024434 0.000008240 -0.000012465 -0.000028198 0.000030549 0.000011271 0.000006164 0.000011407 0.000013840 -0.000013327 -0.000012530 -0.000003131 -0.000004532 0.000009885 -0.000005417 -0.000002345 0.000006422 0.000004126 0.000011928 -0.000001757 0.000000615 0.000002504 -0.000006356 0.000016349 0.000022631 -0.000014157 -0.000031647 0.000005329 -0.000008089 0.000008565 -0.000010417 -0.000021179 0.000018046 -0.000005892 0.000003599 -0.000026256 0.000011558 -0.000002301 0.000013911 -0.000020758 0.000005127 -0.000000183 0.000009956 -0.000007701 -0.000005884 0.000002847 -0.000009140 0.000002750 0.000006071 -0.000002741 -0.000001809 -0.000013190 0.000005614 0.000004509 -0.000001566 0.000005699 -0.000003989 0.000004701 0.000003874 0.000008460 -0.000000292 0.000005192 -0.000001650 0.000063943 0.000001469 0.000002549 0.000003747 -0.000000150 0.000003165 -0.000007791 -0.000000135 -0.000006317 0.000007096 -0.000000319 0.000001543 -0.000004062 0.000002701 0.000004455 -0.000002462 0.000002282 -0.000005844 -0.000000185 -0.000001667 0.000006089 0.000000324 -0.000002014 -0.000008356 -0.000001607 -0.000001280 0.000003593 0.000011667 -0.000004173 0.000001783 0.000009053 0.000001373 -0.000001417 0.000002505 -0.000000196 -0.000003514 -0.000005725 -0.000001432 -0.000004810 0.000002471 298.1954999999998 AuxInfo=1/0/N:20,21,16,17,10,15,19,12,11,13,18,14,23,22,8,9,3,5,4,7,6,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,21.2,23.1/rA:36OO1NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s3;s4;s5s6s13;s5s11;s12;s12;s7s8s13;;s16s19;s17s19;s6s7s9;s1s2s19;s10;s10;s3;s15;s16;s17;s20;s21;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000169748 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H13N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1954999999998 0 1 AuxInfo=1/0/N:20,21,16,17,10,15,19,12,11,13,18,14,23,22,8,9,3,5,4,7,6,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,21.2,23.1/rA:36OO1NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s3;s4;s5s6s13;s5s11;s12;s12;s7s8s13;;s16s19;s17s19;s6s7s9;s1s2s19;s10;s10;s3;s15;s16;s17;s20;s21;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21464.inp" -scrdir="/scratch/" chk=000169748-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 000169748 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000103 0.000036 0.071583 0.028856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.520952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.3369036614 256 604 256 81 81 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 0 298.1954999999998 AuxInfo=1/0/N:20,21,16,17,10,15,19,12,11,13,18,14,23,22,8,9,3,5,4,7,6,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,21.2,23.1/rA:36OO1NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s3;s4;s5s6s13;s5s11;s12;s12;s7s8s13;;s16s19;s17s19;s6s7s9;s1s2s19;s10;s10;s3;s15;s16;s17;s20;s21;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323761 0.000000 6.422627 6.528514 0.000000 9.789626 9.669114 3.429042 0.000000 10.524136 10.624514 4.398235 2.878417 0.000000 12.631345 12.770864 6.333590 3.726549 2.378484 0.000000 13.292251 13.326894 6.940652 3.681185 4.207939 2.479317 0.000000 12.047030 11.922958 5.959052 2.789341 4.872062 4.201989 2.355440 0.000000 14.753321 14.914645 8.424699 5.464425 4.709472 2.331790 2.330739 4.685824 0.000000 7.552981 7.284677 1.470717 2.467640 3.837550 5.662344 6.127128 5.078987 7.714782 0.000000 8.846687 8.734793 2.458619 1.356485 2.463755 4.147277 4.769863 4.144760 6.221631 1.515287 0.000000 5.070971 5.157487 1.390801 4.747976 5.686828 7.706043 8.309347 7.193496 9.814520 2.528230 3.783012 0.000000 10.978486 10.954360 4.569399 1.370152 2.447236 2.464598 2.447996 2.427338 4.094856 3.713662 2.321954 5.940731 0.000000 11.348576 11.425294 5.003090 2.479346 1.393867 1.370203 2.814109 3.718581 3.559761 4.292207 2.777260 6.375823 1.445022 0.000000 9.279994 9.295612 3.146860 2.422363 1.348858 3.583240 4.950547 4.989783 5.872676 2.577260 1.438314 4.398741 2.695753 2.330679 0.000000 4.862042 4.316416 2.465740 5.381511 6.493037 8.540380 9.054595 7.773656 10.650319 2.970915 4.441564 1.430149 6.662775 7.177977 5.149186 0.000000 4.185615 4.891936 2.438398 5.800637 6.502692 8.495720 9.175807 8.145081 10.580850 3.821014 4.873822 1.431613 6.892175 7.233069 5.314382 2.460899 0.000000 12.099667 12.064742 5.775724 2.447391 3.754158 2.838156 1.350541 1.364053 3.553984 4.914912 3.668662 7.115659 1.459803 2.475139 4.153926 7.805774 8.041557 0.000000 2.403926 2.442179 4.245520 7.547582 8.429600 10.535309 11.141631 9.873493 12.666403 5.229663 6.595335 2.854990 8.781116 9.209967 7.130002 2.458234 2.452223 9.919007 0.000000 3.714660 2.914359 3.736780 6.773220 7.819657 9.912686 10.442666 9.106353 12.037390 4.373282 5.836160 2.455403 8.058033 8.555762 6.477531 1.402764 2.820968 9.186807 1.420236 0.000000 2.785913 3.717283 3.720750 7.108272 7.828113 9.873796 10.545635 9.421614 11.974917 4.987835 6.170052 2.460739 8.246747 8.601373 6.609856 2.831819 1.399710 9.385241 1.423662 2.448324 0.000000 13.463871 13.575915 7.099923 4.094330 3.595646 1.366301 1.391536 3.597942 1.370586 6.358879 4.876361 8.490269 2.724494 2.312310 4.642087 9.301385 9.303215 2.331049 11.344881 10.691712 10.692025 0.000000 1.412779 1.259041 5.718872 9.000379 9.869504 12.000490 12.605219 11.284579 14.139415 6.664833 8.053007 4.328170 10.246728 10.675837 8.568711 3.789123 3.815759 11.372151 1.473755 2.490087 2.539679 12.817787 0.000000 7.763969 7.342640 2.146797 2.520565 4.597824 6.114957 6.141940 4.702705 7.975130 1.109126 2.140372 2.947856 3.883795 4.773456 3.462263 3.130813 4.255010 4.836580 5.427389 4.474977 5.318457 6.605126 6.810098 0.000000 7.509738 7.000182 2.107661 3.231356 4.118606 6.110679 6.779672 5.851477 8.236072 1.108996 2.155307 2.759590 4.369195 4.765690 2.823840 2.785503 4.128364 5.621266 5.144008 4.126630 5.126765 6.907649 6.509141 1.789214 0.000000 6.777601 7.183879 1.020422 3.379210 4.156941 5.954528 6.592976 5.771185 7.989664 2.139059 2.560494 2.076274 4.340427 4.698918 3.085089 3.368603 2.603621 5.507798 4.799198 4.528443 3.996436 6.706356 6.257984 2.781728 2.944801 0.000000 8.718660 8.751344 3.080490 3.405726 2.081807 4.455864 6.021062 6.061671 6.782926 2.790153 2.196438 4.107791 3.792457 3.317270 1.096853 4.817136 4.941997 5.250770 6.639123 6.044510 6.145906 5.617489 8.028912 3.839738 2.737741 3.131657 0.000000 5.830396 4.967412 2.729224 5.004063 6.270205 8.247983 8.671376 7.339598 10.317853 2.645345 4.131376 2.197109 6.303235 6.882894 4.936701 1.093890 3.459457 7.408745 3.442527 2.161128 3.925522 8.962889 4.650777 2.643708 2.232526 3.734905 4.699044 0.000000 4.825837 5.852393 2.666510 5.758393 6.260392 8.140656 8.875935 8.010365 10.167321 4.136955 4.900034 2.189154 6.706870 6.960002 5.211588 3.454969 1.097142 7.826528 3.445914 3.918101 2.167126 8.943916 4.703829 4.651862 4.616953 2.392467 4.895126 4.369304 0.000000 4.057539 2.581027 4.635194 7.428826 8.547927 10.633448 11.108529 9.695326 12.745721 5.035585 6.526276 3.453115 8.735684 9.270414 7.199403 2.174832 3.916075 9.834069 2.166479 1.095314 3.433567 11.393200 2.668615 5.024690 4.637584 5.499221 6.764593 2.496570 5.013209 0.000000 2.419485 4.018438 4.604877 7.955003 8.551461 10.559106 11.270202 10.206667 12.631184 5.953483 7.039933 3.454225 9.032833 9.334919 7.399392 3.925371 2.168962 10.151493 2.175671 3.436189 1.093619 11.383932 2.759887 6.307129 6.147096 4.705699 6.914523 5.019005 2.500928 4.329726 0.000000 12.913245 12.787103 6.927112 3.806635 5.775339 4.802394 2.569926 1.017464 4.811564 6.066463 5.162208 8.134314 3.358648 4.539745 5.980710 8.696931 9.057222 2.068691 10.767979 10.006318 10.316895 3.946979 12.160660 5.625508 6.836479 6.717512 7.060206 8.253149 8.903472 10.574119 11.082124 0.000000 11.208938 11.016559 5.275966 2.389594 4.945064 4.757755 3.264608 1.020260 5.570358 4.385846 3.702512 6.428793 2.571367 4.001727 4.782431 6.929786 7.419613 2.053395 9.026354 8.232583 8.644726 4.384146 10.412589 3.862781 5.185187 5.187168 5.793375 6.485029 7.374364 8.792796 9.459605 1.781469 0.000000 15.443041 15.587090 9.105304 6.010112 5.611731 3.257815 2.488081 4.749214 1.016481 8.366233 6.908533 10.494805 4.666998 4.376180 6.706832 11.312696 11.270843 3.831493 13.348164 12.703550 12.664763 2.068751 14.821292 8.518076 8.933011 8.668443 7.663612 10.956649 10.858559 13.397940 13.323060 4.656355 5.715928 0.000000 15.049250 15.259140 8.791453 6.038849 4.788731 2.498794 3.260848 5.595591 1.017068 8.137226 6.623206 10.168619 4.681637 3.857980 6.059855 11.031612 10.890896 4.382906 12.999695 12.404780 12.279395 2.062654 14.466255 8.513245 8.589114 8.339475 6.862319 10.729034 10.446038 13.128086 12.907536 5.791798 6.430733 1.777126 0.000000 0.994241 2.366729 7.376624 10.729158 11.477392 13.602494 14.255903 12.971943 15.732103 8.462489 9.785665 6.010526 11.934687 12.313459 10.223257 5.685564 5.174160 13.051400 3.248568 4.440437 3.774847 14.437863 1.962162 8.640713 8.370295 7.760317 9.641143 6.595566 5.817474 4.587904 3.386338 13.830039 12.115817 16.421298 16.028216 0.000000 C14H13N7O2 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 0 298.1954999999998 AuxInfo=1/0/N:20,21,16,17,10,15,19,12,11,13,18,14,23,22,8,9,3,5,4,7,6,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,21.2,23.1/rA:36OO1NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s3;s4;s5s6s13;s5s11;s12;s12;s7s8s13;;s16s19;s17s19;s6s7s9;s1s2s19;s10;s10;s3;s15;s16;s17;s20;s21;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0348032 0.0720290 0.0702572 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= 13530 NPrTT= 70647 LenC2= 10285 LenP2D= 32721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.00D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1073.34366747333 -1073.32058890428 0.023078569050 -1071.56750162693 1.753087277357 -1073.50252960199 -1.935027975059 -1073.63649220965 -0.133962607663 -1073.66619193971 -0.029699730058 -1073.68960275044 -0.023410810735 -1073.69195845166 -0.002355701221 -1073.69210349501 -0.000145043347 -1073.69217779187 -0.000074296860 -1073.69220274440 -0.000024952532 -1073.69223553241 -0.000032788004 -1073.69225314929 -0.000017616882 -1073.69225778121 -0.000004631924 -1073.69226101158 -0.000003230363 -1073.69226092996 0.000000081616 -1073.69226118810 -0.000000258135 -1073.69226148183 -0.000000293735 -1073.69226151198 -0.000000030153 -1073.69226151404 -0.000000002056 -1073.69226151425 -0.000000000207 -1073.69226151426 -0.000000000008 -1073.69226151429 -0.000000000037 -1073.69226151 23 1.068810673888e+03 -5.859359050902e+03 2.039519211839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587965. 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= 32896 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= 1.42D-14 1.00D-09 XBig12= 1.34D+03 2.09D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 3.29D+02 6.05D+00. 108 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.44D+00 1.72D-01. 108 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.36D-03 3.83D-03. 97 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.24D-07 6.07D-05. 18 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.50D-11 4.14D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.75D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 550 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.298 -3.585 167.543 22.130 -7.248 132.950 803.177 -22.501 371.407 73.955 -19.630 264.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2864.100S Thu Sep 7 13:18:20 2017 -18.79510 -18.74801 -14.04165 -14.04038 -14.03569 -14.02983 -14.02403 -14.01217 -13.99796 -10.02158 -10.02095 -10.01289 -9.99106 -9.97202 -9.96814 -9.96548 -9.96457 -9.96012 -9.91473 -9.91427 -9.91417 -9.91173 -9.91041 -0.99786 -0.94676 -0.91666 -0.91512 -0.88918 -0.87800 -0.85469 -0.82679 -0.80931 -0.78052 -0.73765 -0.69663 -0.68622 -0.66025 -0.64104 -0.61346 -0.59399 -0.59281 -0.55872 -0.54041 -0.53812 -0.53356 -0.51521 -0.49620 -0.49443 -0.46809 -0.46155 -0.45531 -0.44632 -0.43721 -0.42748 -0.41300 -0.40845 -0.40441 -0.39652 -0.38735 -0.38339 -0.38252 -0.37694 -0.36986 -0.35448 -0.35043 -0.33809 -0.32585 -0.30916 -0.30367 -0.28493 -0.27764 -0.27419 -0.26859 -0.25875 -0.23471 -0.23451 -0.22905 -0.21970 -0.20945 -0.20093 -0.18686 -0.11701 -0.07674 -0.07166 -0.04297 -0.03624 0.00640 0.01748 0.05087 0.05201 0.05336 0.06239 0.08322 0.08638 0.09621 0.09920 0.10594 0.11157 0.11456 0.11788 0.13661 0.14503 0.14840 0.15315 0.15773 0.15942 0.16341 0.17519 0.17947 0.19611 0.20181 0.20777 0.21056 0.21831 0.22789 0.23293 0.23762 0.23898 0.25119 0.25377 0.26380 0.27077 0.28296 0.28339 0.28785 0.30010 0.30099 0.30527 0.30812 0.31368 0.32088 0.32278 0.32896 0.33467 0.34504 0.34940 0.35368 0.35599 0.36588 0.36841 0.37494 0.38128 0.38284 0.39153 0.39251 0.40272 0.40367 0.41108 0.42059 0.42713 0.42764 0.43111 0.43631 0.44773 0.44927 0.45973 0.46464 0.46791 0.47199 0.47859 0.49383 0.50417 0.51932 0.52687 0.53077 0.53281 0.56548 0.57182 0.58108 0.58779 0.59971 0.61130 0.62268 0.62633 0.64029 0.64900 0.65256 0.65849 0.66672 0.67123 0.67841 0.69435 0.70339 0.70642 0.71025 0.73909 0.74523 0.76739 0.78003 0.80276 0.80529 0.81487 0.82257 0.84017 0.84494 0.84989 0.86563 0.87755 0.90511 0.91921 0.92398 0.93340 0.93801 0.94517 0.95201 0.96484 1.00383 1.03105 1.03957 1.04749 1.05139 1.06547 1.07700 1.09297 1.10739 1.13011 1.15402 1.18725 1.22020 1.23861 1.28378 1.30250 1.32769 1.35671 1.37760 1.39821 1.44511 1.46980 1.51191 1.51902 1.55983 1.58912 1.73473 22.25762 22.32774 22.42278 22.44313 22.48330 22.55744 22.56767 22.57436 22.58671 22.62999 22.65116 22.65564 22.72412 22.77579 31.43532 31.45164 31.49263 31.51996 31.52418 31.54367 31.56799 41.47372 41.55979 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 N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.451137 -0.268888 -0.431427 -0.029372 0.050392 -0.025833 -0.084233 -0.608821 -0.576837 -0.469372 0.166886 0.485734 -0.121376 -0.029650 -0.422888 -0.346242 -0.411361 0.145137 0.257180 -0.372387 -0.310022 -0.032281 0.099924 0.248328 0.223371 0.308490 0.263791 0.241397 0.222639 0.266674 0.271134 0.334151 0.353688 0.333978 0.340646 0.378586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N N N N C C C C C C C C C C C C C C -0.072551 -0.268888 -0.122937 -0.029372 0.050392 -0.025833 -0.084233 0.079017 0.097787 0.002327 0.166886 0.485734 -0.121376 -0.029650 -0.159096 -0.104845 -0.188723 0.145137 0.257180 -0.105712 -0.038887 -0.032281 0.099924 0.00000 2.17751855e+00 1.05030317e+00 8.69142848e-01 4.49297942e+02 -3.58532425e+00 1.67543053e+02 2.21301452e+01 -7.24844721e+00 1.32949859e+02 -5.9932 -2.0255 0.0003 0.0007 0.0010 2.7665 9.7502 16.3583 29.5508 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 8.3304 15.7335 29.4076 61.9467 75.5173 87.4338 116.7804 139.4518 162.3882 176.8080 206.2782 209.8451 214.7656 279.2282 304.9187 320.7356 347.2434 377.8540 412.4842 427.3723 430.6214 451.1266 473.6353 500.2396 502.8736 504.9190 508.9913 544.8810 553.8516 563.4809 565.9092 578.6643 579.5005 597.9109 627.0363 631.1437 642.9847 683.1215 690.4274 702.4582 733.8177 752.0434 756.0257 814.5067 820.9742 825.6596 840.0132 846.5333 906.8438 928.1177 938.1466 976.0297 983.5535 988.4917 997.0834 1014.9799 1035.7030 1086.9589 1099.9630 1130.8403 1136.3576 1152.1959 1194.3647 1201.9411 1258.5277 1267.4787 1281.1022 1287.6578 1314.5784 1321.2547 1341.3356 1356.3515 1375.1412 1378.4397 1414.6023 1442.8959 1448.7883 1472.5054 1478.9348 1481.0990 1505.2023 1526.4205 1532.5592 1560.8546 1573.4169 1600.9019 1623.3299 1629.0167 1641.0067 2955.4000 3004.0663 3122.4393 3123.5827 3145.3568 3165.4256 3175.1739 3520.2368 3535.2941 3553.9246 3559.9520 3681.5538 3714.1391 5.8305 6.2443 5.8544 6.1313 6.6020 5.9841 7.7028 5.4664 5.7754 6.0203 6.5173 5.5508 3.1801 4.4618 2.8998 5.3066 3.7390 6.0290 2.1720 1.5612 4.6663 3.5876 6.2492 2.9276 1.2043 5.7274 5.7457 4.9821 1.5426 1.5184 2.3664 2.2304 1.4217 4.1275 1.0810 6.9737 7.3214 3.5393 5.6963 7.5957 7.5491 6.9181 4.6259 5.2362 1.3572 10.4867 1.8740 4.2628 3.3657 1.4802 2.7017 1.3627 1.3910 4.2774 2.1257 2.8228 3.2132 4.5421 3.4363 1.4088 2.1926 1.5541 1.3006 1.2667 2.3433 2.9367 1.8869 3.5498 1.4667 2.6361 2.2286 2.2212 4.7641 5.5635 4.0646 4.3347 5.5625 1.9207 2.9900 1.1046 2.9118 3.1098 4.4618 2.7820 4.9545 1.7665 2.5019 5.0082 7.9016 1.0573 1.1035 1.0898 1.0921 1.0875 1.0963 1.0951 1.0447 1.0641 1.0443 1.0772 1.1048 1.1060 0.0002 0.0009 0.0030 0.0139 0.0222 0.0270 0.0619 0.0626 0.0897 0.1109 0.1634 0.1440 0.0864 0.2050 0.1589 0.3216 0.2656 0.5072 0.2177 0.1680 0.5098 0.4302 0.8260 0.4316 0.1794 0.8603 0.8770 0.8715 0.2788 0.2840 0.4465 0.4400 0.2813 0.8694 0.2504 1.6367 1.7834 0.9731 1.5998 2.2083 2.3951 2.3053 1.5578 2.0467 0.5390 4.2120 0.7791 1.7998 1.6308 0.7512 1.4010 0.7648 0.7928 2.4625 1.2451 1.7133 2.0308 3.1618 2.4496 1.0614 1.6682 1.2155 1.0931 1.0782 2.1868 2.7797 1.8246 3.4678 1.4934 2.7113 2.3624 2.4076 5.3079 6.2284 4.7923 5.3171 6.8790 2.4537 3.8531 1.4277 3.8868 4.2691 6.1744 3.9933 7.2267 2.6674 3.8845 7.8304 12.5367 5.4413 5.8674 6.2603 6.2780 6.3390 6.4722 6.5049 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