Gaussian 09 GINC-KIMIK2024 CBGUSER 000274182 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.1962999999998 0 1 AuxInfo=1/0/N:24,22,23,14,15,20,21,12,13,11,17,19,7,8,18,16,9,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s6s7;s3s6s8;s6;s7;s8;s12;s13s14;s1s4s11;s1;s5s17;s18;s19;s19;s20;s21;s22s23;s11;s11;s12;s13;s14;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31888.inp" -scrdir="/scratch/" chk=000274182.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274182 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 15 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 16 17 9 10 16 18 9 10 11 8 9 12 10 13 16 25 26 14 27 15 28 15 29 30 18 31 32 19 20 21 22 33 23 34 24 35 24 36 37 1.3802 1.445 1.1996 1.2016 1.2048 1.2082 1.4511 1.4466 1.4641 1.4235 1.5008 1.3782 1.5008 1.3783 1.5238 1.1218 1.121 1.4155 1.0909 1.4153 1.0906 1.39 1.0912 1.0911 1.5275 1.1095 1.1061 1.4933 1.4022 1.404 1.3969 1.0893 1.3973 1.0938 1.3998 1.0892 1.3982 1.0894 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 10 8 8 9 7 7 10 2 2 6 3 3 6 6 6 6 16 16 25 7 7 14 8 8 15 12 12 15 13 13 14 1 1 4 1 1 1 18 18 31 5 5 17 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 10 11 11 9 12 12 10 13 13 6 7 7 6 8 8 16 25 26 25 26 26 14 27 27 15 28 28 15 29 29 14 30 30 4 11 11 18 31 32 31 32 32 17 19 19 20 21 21 22 33 33 23 34 34 24 35 35 24 36 36 23 37 37 117.3461 112.7936 123.2569 123.1463 109.2959 121.2329 129.4695 109.22 121.1915 129.5875 123.882 131.8089 104.2522 124.1151 131.4146 104.4152 112.4904 109.5825 109.6115 107.9055 109.1739 107.9617 117.6802 121.4115 120.9076 117.7065 121.4295 120.8637 121.0985 118.8723 120.029 121.09 118.8912 120.0186 122.2326 109.8648 127.8415 108.028 110.7849 102.8456 111.7251 112.6774 110.41 121.5993 122.7151 115.6708 122.3379 117.8247 119.8347 119.9112 120.6861 119.4002 120.0872 119.4042 120.5083 120.1342 119.9261 119.9397 119.9367 119.9171 120.146 120.0914 119.9109 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 10 10 11 11 9 9 11 11 9 9 9 10 10 10 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 6 6 25 25 26 26 7 7 27 27 8 8 28 28 12 12 29 29 1 1 31 31 32 32 5 5 17 17 18 18 21 21 18 18 20 20 19 19 33 33 19 19 34 34 20 20 35 35 21 21 36 36 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 11 18 31 32 2 7 2 7 3 8 3 8 16 25 26 16 25 26 10 13 10 13 2 6 2 6 14 27 14 27 3 6 3 6 15 28 15 28 1 4 1 4 1 4 15 29 15 29 14 30 14 30 13 30 13 30 5 19 5 19 5 19 20 21 20 21 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 -11.5476 171.088 -93.9465 28.73 146.7083 179.0153 1.4735 -10.9724 171.4858 -179.138 -1.5684 10.837 -171.5934 -74.1263 45.9046 164.2135 94.8645 -145.1046 -26.7958 -0.1624 -179.8248 179.4191 -0.2433 -178.0234 -0.7615 2.4401 179.702 0.1824 -179.5179 179.6708 -0.0296 178.3384 1.0216 -2.0363 -179.3531 0.1273 179.9547 -179.4591 0.3684 -46.3347 136.4886 -167.3312 15.4921 75.5741 -101.6025 -0.0196 -179.8432 179.6824 -0.1412 0.0354 179.8602 -179.7931 0.0317 -0.091 -179.9138 179.7306 -0.0922 3.2813 -178.0822 -118.8187 59.8178 116.1974 -65.166 -151.6286 27.7739 29.7517 -150.8458 179.8359 0.4101 0.4451 -178.9807 179.8012 -0.3727 -0.7808 179.0453 0.142 -179.8626 179.5753 -0.4293 0.5274 -179.6305 -179.2968 0.5453 -0.3972 179.7189 179.6073 -0.2765 0.0615 179.9452 -179.7803 0.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12280 LenP2D= 38697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00269 0.00420 0.00631 0.00896 0.01005 0.01219 0.01262 0.01636 0.01696 0.01717 0.01993 0.02033 0.02049 0.02065 0.02077 0.02092 0.02100 0.02109 0.02111 0.02115 0.02121 0.02130 0.02198 0.02219 0.02966 0.03521 0.03744 0.04338 0.04627 0.04828 0.05923 0.06412 0.07161 0.09962 0.11548 0.13119 0.13787 0.15247 0.15948 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16061 0.21843 0.22001 0.22002 0.22096 0.22613 0.22863 0.23285 0.23559 0.24002 0.24554 0.24900 0.25002 0.25013 0.25023 0.25094 0.25322 0.25642 0.27601 0.28279 0.29907 0.31013 0.31310 0.31575 0.31833 0.32268 0.32634 0.33005 0.33478 0.34401 0.34660 0.34683 0.34697 0.34727 0.34794 0.34823 0.34887 0.34924 0.35296 0.36820 0.37849 0.38835 0.39249 0.40826 0.41606 0.41859 0.42578 0.45352 0.45708 0.45759 0.45982 0.46701 0.47796 0.48533 0.50019 0.81190 0.98192 1.01945 1.04621 RFO step: Lambda=-6.70629314D-09. 1 2 0.00039474 0.00000010 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.63827 2.77239 2.36941 2.37192 2.35511 2.38141 2.70133 2.69328 2.75100 2.67736 2.82981 2.65060 2.83065 2.65074 2.88927 2.09176 2.08392 2.68220 2.06811 2.68235 2.06822 2.67987 2.06966 2.06977 2.91727 2.09205 2.08245 2.83007 2.68724 2.68723 2.66620 2.07041 2.66060 2.06947 2.67315 2.06971 2.67673 2.06964 2.07052 2.01152 1.95863 2.15962 2.16353 1.89477 2.12033 2.26808 1.89434 2.11898 2.26987 2.17885 2.26671 1.83754 2.17751 2.26624 1.83943 2.00413 1.86995 1.94002 1.88070 1.86993 1.89617 2.05142 2.10817 2.12359 2.05182 2.10841 2.12296 2.11173 2.08827 2.08318 2.11210 2.08816 2.08293 2.16601 1.94988 2.16717 1.93195 1.91946 1.83387 1.91411 1.94312 1.92010 2.09959 2.13330 2.05029 2.13941 2.06148 2.08229 2.09807 2.10813 2.07696 2.10119 2.06156 2.12043 2.09571 2.09358 2.09389 2.09424 2.09453 2.09441 2.09486 2.09322 2.09511 -0.09975 3.02569 -1.38954 0.72830 2.79410 3.13624 0.00750 -0.06032 3.09412 3.13388 -0.01041 0.04740 -3.09689 -1.97185 0.11601 2.18523 1.10839 -3.08694 -1.01772 -0.00494 3.13804 3.13918 -0.00102 -3.12913 -0.00128 0.00965 3.13750 -0.00053 -3.14120 -3.13900 0.00352 -3.13522 0.00925 0.00482 -3.13389 0.00158 -3.14022 -3.13829 0.00309 0.40336 -2.75440 -1.67852 1.44691 2.56710 -0.59065 0.00147 -3.14048 -3.14105 0.00018 -0.00063 3.14100 3.14117 -0.00039 -0.00091 3.14065 3.14104 -0.00059 0.11113 -3.03400 -2.00987 1.12819 2.14416 -1.00096 3.10346 -0.03475 -0.03453 3.11044 -3.13910 -0.00409 -0.00092 3.13408 3.14054 0.00081 0.00221 -3.13751 -0.00088 3.13834 -3.13600 0.00322 -0.00170 3.14098 3.13797 -0.00254 0.00141 3.14152 -3.13781 0.00231 -0.00012 -3.14024 3.14038 0.00027 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.63822 2.77242 2.36942 2.37195 2.35509 2.38142 2.70131 2.69327 2.75101 2.67738 2.82980 2.65059 2.83063 2.65073 2.88929 2.09176 2.08392 2.68218 2.06812 2.68233 2.06822 2.67987 2.06966 2.06977 2.91724 2.09207 2.08244 2.83001 2.68723 2.68724 2.66620 2.07041 2.66058 2.06947 2.67314 2.06970 2.67673 2.06963 2.07052 2.01153 1.95863 2.15965 2.16351 1.89477 2.12032 2.26809 1.89432 2.11897 2.26989 2.17887 2.26669 1.83755 2.17749 2.26624 1.83945 2.00414 1.86997 1.93995 1.88071 1.86993 1.89620 2.05142 2.10815 2.12362 2.05181 2.10838 2.12299 2.11174 2.08830 2.08315 2.11210 2.08819 2.08290 2.16599 1.94993 2.16715 1.93196 1.91943 1.83384 1.91411 1.94319 1.92009 2.09955 2.13331 2.05032 2.13939 2.06151 2.08228 2.09809 2.10814 2.07694 2.10119 2.06153 2.12046 2.09570 2.09359 2.09389 2.09424 2.09453 2.09441 2.09486 2.09322 2.09511 -0.09985 3.02571 -1.38939 0.72843 2.79418 3.13634 0.00752 -0.06022 3.09414 3.13374 -0.01045 0.04726 -3.09692 -1.97135 0.11654 2.18577 1.10888 -3.08641 -1.01718 -0.00497 3.13802 3.13916 -0.00102 -3.12921 -0.00127 0.00955 3.13749 -0.00054 -3.14120 -3.13898 0.00354 -3.13507 0.00929 0.00495 -3.13386 0.00159 -3.14023 -3.13826 0.00310 0.40282 -2.75481 -1.67909 1.44646 2.56648 -0.59115 0.00148 -3.14047 -3.14105 0.00019 -0.00064 3.14098 3.14118 -0.00038 -0.00091 3.14065 3.14104 -0.00059 0.11096 -3.03426 -2.01000 1.12796 2.14400 -1.00122 3.10333 -0.03488 -0.03455 3.11042 -3.13910 -0.00412 -0.00092 3.13405 3.14055 0.00081 0.00222 -3.13751 -0.00088 3.13834 -3.13598 0.00325 -0.00171 3.14098 3.13796 -0.00254 0.00142 3.14153 -3.13781 0.00230 -0.00012 -3.14023 3.14038 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001391 0.000395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050382e-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 R39 1 1 2 3 4 5 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 15 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 16 17 9 10 16 18 9 10 11 8 9 12 10 13 16 25 26 14 27 15 28 15 29 30 18 31 32 19 20 21 22 33 23 34 24 35 24 36 37 1.3961 1.4671 1.2538 1.2552 1.2463 1.2602 1.4295 1.4252 1.4558 1.4168 1.4975 1.4026 1.4979 1.4027 1.5289 1.1069 1.1028 1.4194 1.0944 1.4194 1.0945 1.4181 1.0952 1.0953 1.5438 1.1071 1.102 1.4976 1.422 1.422 1.4109 1.0956 1.4079 1.0951 1.4146 1.0952 1.4165 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 9 9 10 8 8 9 7 7 10 2 2 6 3 3 6 6 6 6 16 16 25 7 7 14 8 8 15 12 12 15 13 13 14 1 1 4 1 1 1 18 18 31 5 5 17 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 10 11 11 9 12 12 10 13 13 6 7 7 6 8 8 16 25 26 25 26 26 14 27 27 15 28 28 15 29 29 14 30 30 4 11 11 18 31 32 31 32 32 17 19 19 20 21 21 22 33 33 23 34 34 24 35 35 24 36 36 23 37 37 115.2518 112.2214 123.7369 123.9613 108.5623 121.4859 129.9517 108.5377 121.4084 130.0539 124.839 129.8727 105.2834 124.762 129.8459 105.3918 114.8284 107.14 111.1551 107.756 107.1392 108.6426 117.5377 120.7895 121.6728 117.5603 120.8031 121.6366 120.9934 119.6493 119.3573 121.0143 119.6426 119.3432 124.1031 111.7201 124.1698 110.6929 109.9768 105.0732 109.6705 111.3326 110.0138 120.2979 122.2289 117.4728 122.5791 118.114 119.3066 120.2108 120.7872 119.001 120.3895 118.1185 121.4919 120.0754 119.9532 119.9713 119.9911 120.008 120.0009 120.0265 119.9327 120.0408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 10 10 11 11 9 9 11 11 9 9 9 10 10 10 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 6 6 25 25 26 26 7 7 27 27 8 8 28 28 12 12 29 29 1 1 31 31 32 32 5 5 17 17 18 18 21 21 18 18 20 20 19 19 33 33 19 19 34 34 20 20 35 35 21 21 36 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 11 18 31 32 2 7 2 7 3 8 3 8 16 25 26 16 25 26 10 13 10 13 2 6 2 6 14 27 14 27 3 6 3 6 15 28 15 28 1 4 1 4 1 4 15 29 15 29 14 30 14 30 13 30 13 30 5 19 5 19 5 19 20 21 20 21 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 -5.7151 173.3595 -79.6149 41.7285 160.0901 179.6932 0.4296 -3.4562 177.2802 179.558 -0.5962 2.7156 -177.4385 -112.9785 6.6469 125.2044 63.506 -176.8686 -58.3112 -0.2831 179.7965 179.8619 -0.0585 -179.2858 -0.0733 0.5528 179.7654 -0.0306 -179.9775 -179.8512 0.2018 -179.6349 0.5301 0.2763 -179.5587 0.0905 -179.9214 -179.8109 0.1772 23.1107 -157.8155 -96.172 82.9019 147.0841 -33.842 0.0845 -179.9361 -179.969 0.0104 -0.036 179.9658 179.9759 -0.0222 -0.0522 179.9459 179.9683 -0.0336 6.3671 -173.8352 -115.157 64.6408 122.8513 -57.351 177.8152 -1.9912 -1.9784 178.2152 -179.8571 -0.2346 -0.0529 179.5695 179.9397 0.0467 0.1268 -179.7662 -0.0502 179.8137 -179.6793 0.1846 -0.0972 179.9651 179.7922 -0.1455 0.0807 179.996 -179.7832 0.1321 -0.007 -179.9222 179.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 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5.622158 4.798136 4.069283 7.509579 6.785314 8.225157 7.909360 2.583389 1.107067 2.181591 2.909248 2.980432 4.242641 4.325664 5.273387 5.308509 4.645267 4.575060 8.033018 6.806263 9.210497 8.711305 0.000000 2.051236 5.688429 4.608386 3.759163 3.179264 4.541886 5.584594 5.283094 5.163546 4.595451 4.466596 6.566123 6.038824 7.182726 6.951430 3.282099 1.101983 2.198925 2.879849 2.925377 4.214909 4.262271 5.229677 5.250275 4.973301 5.252219 7.062642 6.180473 8.072167 7.708583 1.809703 0.000000 4.059733 7.865089 6.549916 4.784580 4.061021 6.726029 7.959580 7.599236 7.450963 6.786022 6.338183 8.941361 8.280809 9.525971 9.227566 4.893366 2.613188 2.807609 2.194868 1.095615 3.454571 2.165612 3.925921 3.433702 6.783598 6.963784 9.406101 8.274890 10.390121 9.906094 2.434303 2.381502 0.000000 5.016645 7.133178 8.357405 5.335926 2.487431 7.220592 8.466887 8.802973 7.444814 8.065099 6.510511 9.286724 9.902927 10.336955 10.615017 5.439575 4.200784 2.667592 2.165479 3.435833 1.095117 3.922895 2.189153 3.448739 6.215920 7.309838 9.268969 10.331797 11.082360 11.535374 4.665953 4.655395 4.347448 0.000000 6.482318 10.117096 9.019628 7.005437 5.840737 9.172460 10.315441 10.011267 9.812217 9.263653 8.732583 11.198521 10.623868 11.749338 11.483902 7.265501 5.019634 4.733072 3.448100 2.175606 3.923328 1.095242 3.444256 2.179110 9.073648 9.353757 11.591102 10.597592 12.536051 12.096637 4.827233 4.759219 2.488940 5.018119 0.000000 7.149869 9.592484 10.436493 7.422227 4.908893 9.573561 10.743357 10.983781 9.840351 10.268794 8.891215 11.507047 11.960957 12.445622 12.654828 7.674754 6.026496 4.677256 3.447692 3.925633 2.173494 3.444124 1.095205 2.181101 8.691028 9.646936 11.511103 12.299577 13.144577 13.491443 6.280209 6.239508 5.021103 2.527770 4.348535 0.000000 7.709051 10.845401 10.699148 8.079439 6.165281 10.367731 11.515231 11.480801 10.821559 10.753726 9.790160 12.321146 12.257069 13.049150 13.019714 8.389133 6.324296 5.427772 3.931008 3.439622 3.438316 2.179052 2.181917 1.095674 9.861943 10.484968 12.512365 12.402263 13.774342 13.725809 6.332645 6.270358 4.334523 4.357615 2.508439 2.512593 0.000000 0.4942902 0.0998965 0.0973939 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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 11663 LenP2D= 36586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.77D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1122.73986458501 -1122.46042432532 0.279440259683 -1123.07246736475 -0.612043039431 -1123.14014641652 -0.067679051765 -1123.17785707230 -0.037710655780 -1123.18710827903 -0.009251206734 -1123.18842579817 -0.001317519140 -1123.18847019978 -0.000044401610 -1123.18847539129 -0.000005191509 -1123.18849292766 -0.000017536368 -1123.18849269680 0.000000230862 -1123.18849332780 -0.000000630998 -1123.18849349515 -0.000000167352 -1123.18849352561 -0.000000030464 -1123.18849352763 -0.000000002022 -1123.18849352780 -0.000000000170 -1123.18849352780 0.000000000006 -1123.18849352778 0.000000000022 -1123.18849353 18 1.119096766768e+03 -6.491768677098e+03 2.315600631561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01225492e+00 -1.33316210e+00 -9.22769871e-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 37 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012755941 -0.004751043 -0.013677358 -0.019102768 0.006730469 0.077092079 0.003287010 0.041068953 -0.066437793 -0.035911294 0.033257105 0.047976406 0.058011681 -0.035382282 0.033469635 -0.002235095 -0.002697150 -0.004625444 -0.004379893 0.017123653 -0.007658523 -0.007439901 0.011937289 0.013845706 0.019671687 0.001027813 -0.081370551 -0.003589349 -0.036169648 0.072917584 0.014353690 0.007160046 0.009557010 0.002054209 -0.012394245 0.008232567 0.005067168 -0.007592082 -0.012073156 -0.001164819 -0.008344595 0.015345448 0.004060220 -0.000496222 -0.017005086 0.032973940 -0.020733504 -0.033110812 -0.000004208 0.007677977 -0.010600217 -0.057695880 0.028663771 -0.028748239 0.009496118 0.001679224 0.001478406 -0.000629062 0.007462741 -0.006397012 0.004609813 -0.006393520 0.008925039 -0.006903543 0.002301339 -0.007789204 0.000697740 -0.005911221 0.008821163 -0.011168331 -0.003538215 -0.000908809 -0.004444879 -0.004364231 -0.009695077 -0.002023021 -0.008713785 0.004623679 -0.000555675 0.000136968 0.002486291 0.000193324 0.001351987 -0.002526152 0.000784474 -0.002937769 0.000075661 0.001025710 -0.002667276 -0.001236830 -0.000598352 -0.002934154 -0.000891257 -0.005955313 -0.001756029 0.003029029 0.000677155 0.002441417 -0.003164561 0.001532525 0.000673970 0.000060400 -0.002710671 0.000705632 -0.003113023 -0.001180702 -0.002260065 0.003029815 -0.003559647 -0.001363318 0.000063189 0.081370551 0.020791183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1123.21224105774 -1123.21225612961 -0.000015071871 -1123.21225564359 0.000000486025 -1123.21225624461 -0.000000601021 -1123.21225624887 -0.000000004265 -1123.21225625172 -0.000000002849 -1123.21225625192 -0.000000000199 -1123.21225625193 -0.000000000012 -1123.21225625195 -0.000000000015 -1123.21225625 9 1.117955755859e+03 -6.342091393758e+03 2.241291953227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818895 -18.774828 -18.773883 -18.769327 -18.768876 -14.063938 -10.040125 -10.031981 -10.031407 -10.003896 -9.974744 -9.963445 -9.945340 -9.945017 -9.940863 -9.940673 -9.939752 -9.939424 -9.936447 -9.933799 -9.931057 -9.928648 -9.926248 -9.925083 -1.023921 -0.991796 -0.973877 -0.965526 -0.942839 -0.893536 -0.814755 -0.799067 -0.750154 -0.721412 -0.712810 -0.697748 -0.694171 -0.669383 -0.623870 -0.601092 -0.587370 -0.568526 -0.566723 -0.541634 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13240 0.85926 0.95085 0.90242 1.06934 1.11806 1.23206 0.28628 0.27734 0.42052 1.13255 0.85911 0.98007 0.85617 1.10460 1.21501 1.04600 0.37987 0.40878 0.21240 1.13255 0.85912 0.97937 0.85668 1.09514 1.11946 1.15213 0.36959 0.32546 0.30545 1.13254 0.85913 0.97809 0.85627 1.18310 1.13761 1.05466 0.33378 0.30466 0.38199 1.13256 0.85911 0.97889 0.87113 1.29077 0.96912 1.09937 0.40688 0.34815 0.24356 1.15922 0.83097 0.82526 0.70901 1.07353 1.02790 0.98036 0.32883 0.21288 0.08364 1.17431 0.81378 0.75111 0.49848 0.83462 0.88487 0.90343 0.13350 0.01245 -0.18696 1.17431 0.81379 0.75121 0.49592 0.83192 0.86156 0.92927 0.12893 0.03059 -0.20826 1.17454 0.81389 0.79445 0.22035 0.79231 0.82399 0.86915 0.15772 0.17711 0.06660 1.17454 0.81388 0.79276 0.23745 0.79732 0.85872 0.83138 0.14028 0.12183 0.11598 1.17422 0.81420 0.73153 0.69149 0.82842 0.88683 0.96461 0.06695 0.13250 0.17710 1.17439 0.81402 0.75571 0.55986 0.79795 0.86043 0.95004 0.15317 0.11225 0.17449 1.17439 0.81402 0.75544 0.55883 0.79920 0.86216 0.94739 0.15479 0.12171 0.16628 1.17444 0.81415 0.75944 0.52491 0.81041 0.88046 0.90369 0.19756 0.18132 -0.03536 1.17444 0.81415 0.75946 0.52464 0.80845 0.86153 0.92438 0.18772 0.09071 0.06511 1.17466 0.81398 0.81218 0.21951 0.89356 0.79371 0.74051 0.02844 0.06657 0.14374 1.17434 0.81407 0.74206 0.67346 0.71270 0.97928 0.92210 0.06568 0.19005 0.14180 1.17462 0.81379 0.79367 0.34554 0.91339 0.68273 0.86628 0.05466 0.16612 0.04987 1.17437 0.81388 0.75283 0.47061 0.88989 0.79399 0.92189 -0.07194 0.21921 -0.25459 1.17439 0.81400 0.75310 0.57425 0.92212 0.75633 0.92930 0.06685 0.23365 0.11376 1.17441 0.81401 0.75709 0.55819 0.91257 0.73501 0.95275 0.06197 0.20220 0.17002 1.17441 0.81412 0.75504 0.52906 0.90596 0.76177 0.93898 0.01411 0.22733 0.11954 1.17442 0.81414 0.75605 0.53012 0.91680 0.75858 0.93019 0.04778 0.22994 0.06612 1.17445 0.81414 0.76041 0.53020 0.93290 0.74384 0.91412 0.15124 0.22984 -0.03254 0.49693 0.22398 0.50442 0.22022 0.51064 0.21866 0.51085 0.21940 0.51416 0.24627 0.51420 0.24668 0.50226 0.23513 0.50960 0.23220 0.51815 0.24107 0.50928 0.21139 0.51509 0.25083 0.51482 0.24797 0.51496 0.24848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.248515 -0.194579 -0.194941 -0.221847 -0.199543 -0.231625 0.180419 0.190763 0.109883 0.115871 -0.467854 -0.352328 -0.354217 -0.211032 -0.210587 0.313156 -0.415547 0.139334 0.289848 -0.337752 -0.338233 -0.240314 -0.224135 -0.218595 0.279094 0.275362 0.270699 0.269745 0.239573 0.239119 0.262616 0.258197 0.240779 0.279330 0.234080 0.237217 0.236561 0.00000 -2.77522144e-01 -1.82537410e+00 -1.28623264e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7054 -4.6396 -3.2693 5.7194 -91.8624 -139.7912 -140.3259 -4.6085 -0.4146 5.8052 32.1307 -15.7980 -16.3327 -4.6085 -0.4146 5.8052 -100.5040 -46.5445 -74.1292 79.2088 -111.3500 -44.1036 -20.0066 -19.5601 -2.1281 26.2298 -10202.9452 -1659.1168 -1363.9516 295.1212 207.5138 295.6774 -81.9050 308.7503 -55.5237 -2153.7603 -2023.7428 -483.0579 26.6514 171.7736 85.3816 0 -1123.2122563 3.513E-9 8.536E-6 23.8884131,-11.7454635,-12.1429497,-3.4263012,-0.308247,4.3160471 C01 [X(C18H13N1O5)] -0.2775221 -1.8253741 -1.2862326 @ 0.000010659 0.000033810 0.000003596 -0.000003055 -0.000008845 -0.000001313 -0.000007763 0.000006199 -0.000005692 0.000020199 -0.000021008 0.000001773 0.000002455 0.000003814 -0.000003334 -0.000000362 -0.000005548 0.000006192 -0.000003896 -0.000008033 0.000016016 -0.000002439 0.000007283 -0.000019323 0.000007266 0.000006597 -0.000004600 0.000014498 -0.000008504 0.000014236 -0.000001528 0.000012023 0.000006105 0.000003190 -0.000002826 -0.000010739 0.000007132 -0.000007010 0.000006297 -0.000003210 0.000002253 0.000007254 -0.000005118 0.000008564 -0.000005744 -0.000027286 -0.000017375 -0.000003238 -0.000018442 -0.000007004 0.000015306 -0.000012356 -0.000017051 -0.000011777 0.000019152 0.000010962 0.000003623 0.000001998 0.000001113 0.000004670 -0.000020525 -0.000004796 0.000002322 -0.000002450 0.000001586 -0.000002771 0.000008812 0.000001159 -0.000001560 0.000003400 0.000001478 -0.000004518 0.000002317 -0.000003044 0.000002338 0.000002241 -0.000002217 0.000000038 -0.000002676 0.000000138 0.000000372 -0.000002225 0.000005239 0.000000909 0.000000008 -0.000000367 -0.000006172 0.000000863 -0.000000847 0.000001584 0.000000979 0.000004222 -0.000003973 0.000005763 0.000003922 -0.000002899 -0.000001295 0.000003048 0.000000171 0.000003040 -0.000001171 -0.000000912 0.000000123 0.000002264 -0.000000080 0.000000054 -0.000001244 -0.000002528 0.000000477 0.000001216 -0.000001629 310.1962999999998 AuxInfo=1/0/N:24,22,23,14,15,20,21,12,13,11,17,19,7,8,18,16,9,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s6s7;s3s6s8;s6;s7;s8;s12;s13s14;s1s4s11;s1;s5s17;s18;s19;s19;s20;s21;s22s23;s11;s11;s12;s13;s14;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000274182 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:24,22,23,14,15,20,21,12,13,11,17,19,7,8,18,16,9,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s6s7;s3s6s8;s6;s7;s8;s12;s13s14;s1s4s11;s1;s5s17;s18;s19;s19;s20;s21;s22s23;s11;s11;s12;s13;s14;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-599.inp" -scrdir="/scratch/" chk=000274182-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 000274182 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000032 0.028802 0.010134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.130785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.6313965172 266 628 266 84 84 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:24,22,23,14,15,20,21,12,13,11,17,19,7,8,18,16,9,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s6s7;s3s6s8;s6;s7;s8;s12;s13s14;s1s4s11;s1;s5s17;s18;s19;s19;s20;s21;s22s23;s11;s11;s12;s13;s14;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.031197 0.000000 3.353931 4.707183 0.000000 2.335256 5.108601 4.044210 0.000000 2.716264 4.898528 6.000654 3.262019 0.000000 2.708250 2.379778 2.376264 3.660386 4.747029 0.000000 4.303928 2.494376 3.591475 5.871062 6.172243 2.326875 0.000000 4.130084 3.590227 2.495695 5.617978 6.463232 2.325569 1.416796 0.000000 3.522506 1.253836 3.568445 4.793009 5.078710 1.429480 1.497474 2.366539 0.000000 3.149380 3.566960 1.255166 4.252465 5.646787 1.425220 2.366539 1.497916 2.369735 0.000000 2.422119 2.960603 2.959843 2.455858 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0.000000 3.854154 7.022403 7.042544 4.436896 2.417414 6.466107 7.768103 7.779720 6.959308 6.974808 5.881344 8.702520 8.724906 9.556950 9.567218 4.536416 2.599835 1.497610 0.000000 4.429307 7.993309 7.269933 5.050778 3.706971 7.132334 8.377261 8.183069 7.746141 7.384282 6.646675 9.318267 8.961942 10.008774 9.847525 5.209669 2.980756 2.560948 1.422025 0.000000 4.977819 7.622763 8.273313 5.377283 2.846282 7.426626 8.678877 8.862350 7.769445 8.102581 6.766575 9.531663 9.870231 10.476605 10.630060 5.532825 3.895757 2.504407 1.422019 2.454365 0.000000 5.838372 9.320311 8.638097 6.351328 4.872783 8.538847 9.725410 9.540722 9.116788 8.777763 8.039215 10.611588 10.266471 11.268867 11.110641 6.593980 4.391440 3.845842 2.455988 1.410895 2.828093 0.000000 6.262375 9.002237 9.495215 6.612345 4.253782 8.783579 9.983497 10.126332 9.134006 9.387221 8.136441 10.796510 11.065008 11.683219 11.806510 6.850127 5.055246 3.807056 2.455612 2.830430 1.407928 2.452075 0.000000 6.625700 9.771085 9.658527 7.033180 5.092831 9.277796 10.457223 10.432393 9.739468 9.688408 8.698715 11.291490 11.246098 12.048605 12.027975 7.307012 5.256193 4.332172 2.835334 2.447855 2.445887 1.414571 1.416463 0.000000 2.960907 2.489351 4.014879 2.914217 3.820471 2.072269 4.013576 4.369779 2.582491 3.414688 1.106913 5.209174 5.763050 6.420866 6.649651 2.143628 4.219221 4.488345 5.965789 6.925412 6.645001 8.279698 8.044690 8.772828 0.000000 3.272154 3.754563 2.963381 2.625070 4.902561 2.119921 4.367723 4.179038 3.300072 2.863544 1.102761 5.720578 5.426888 6.685392 6.563536 2.132479 4.510769 5.217999 6.640605 7.330693 7.543979 8.708308 8.886476 9.406352 1.794921 0.000000 5.974109 3.063520 5.767428 7.640461 7.235438 4.241317 2.176379 3.452626 2.931807 4.540213 5.475922 1.094398 3.974720 2.200797 3.468621 6.414695 7.169138 7.659301 8.931463 9.669315 9.618940 10.932590 10.885270 11.491149 5.389093 6.179140 0.000000 5.520471 5.766365 3.067208 6.928984 8.096548 4.240088 3.452170 2.176636 4.540605 2.934365 5.477531 3.974785 1.094455 3.468681 2.200536 5.944535 6.498159 7.824902 8.970963 9.058348 10.203290 10.337557 11.350979 11.413693 6.304564 5.694671 5.069089 0.000000 7.355834 5.358000 6.361513 9.192599 9.072693 5.721367 3.410368 3.894356 4.787440 5.370075 7.147883 2.179924 3.454055 1.095217 2.175653 7.960727 8.436086 9.217013 10.381722 10.840280 11.243460 12.058310 12.418868 12.797733 7.368627 7.726787 2.535866 4.365770 0.000000 7.179518 6.358923 5.360831 8.910930 9.423672 5.720556 3.893367 3.410718 5.368943 4.788947 7.148115 3.453757 2.179971 2.175547 1.095275 7.779067 8.164718 9.285337 10.398762 10.578070 11.494193 11.797981 12.622543 12.764075 7.717068 7.541075 4.365847 2.535300 2.491790 0.000000 2.118419 6.115225 4.500166 2.459020 3.122263 4.648296 6.314005 5.896277 5.622158 4.798135 4.069284 7.509579 6.785314 8.225157 7.909360 2.583389 1.107067 2.181591 2.909249 2.980432 4.242641 4.325664 5.273388 5.308510 4.645267 4.575060 8.033018 6.806264 9.210497 8.711305 0.000000 2.051237 5.688429 4.608386 3.759163 3.179265 4.541885 5.584594 5.283094 5.163546 4.595450 4.466596 6.566122 6.038824 7.182726 6.951429 3.282098 1.101983 2.198925 2.879849 2.925377 4.214910 4.262272 5.229678 5.250276 4.973301 5.252219 7.062641 6.180472 8.072166 7.708582 1.809704 0.000000 4.059734 7.865089 6.549916 4.784580 4.061022 6.726029 7.959580 7.599236 7.450963 6.786022 6.338183 8.941361 8.280809 9.525971 9.227565 4.893366 2.613188 2.807610 2.194869 1.095615 3.454572 2.165612 3.925922 3.433703 6.783598 6.963784 9.406100 8.274891 10.390121 9.906094 2.434303 2.381502 0.000000 5.016644 7.133177 8.357404 5.335926 2.487430 7.220591 8.466887 8.802973 7.444813 8.065099 6.510511 9.286723 9.902927 10.336955 10.615016 5.439574 4.200784 2.667592 2.165479 3.435832 1.095117 3.922895 2.189154 3.448739 6.215920 7.309838 9.268968 10.331797 11.082360 11.535374 4.665953 4.655395 4.347448 0.000000 6.482319 10.117097 9.019629 7.005437 5.840738 9.172460 10.315441 10.011268 9.812218 9.263653 8.732584 11.198521 10.623869 11.749339 11.483901 7.265501 5.019634 4.733073 3.448101 2.175607 3.923328 1.095242 3.444256 2.179110 9.073649 9.353758 11.591102 10.597593 12.536051 12.096637 4.827234 4.759219 2.488941 5.018119 0.000000 7.149869 9.592485 10.436493 7.422227 4.908893 9.573561 10.743357 10.983782 9.840351 10.268794 8.891216 11.507047 11.960958 12.445623 12.654828 7.674754 6.026496 4.677257 3.447692 3.925633 2.173494 3.444125 1.095205 2.181101 8.691028 9.646936 11.511103 12.299578 13.144578 13.491443 6.280210 6.239509 5.021104 2.527770 4.348536 0.000000 7.709052 10.845402 10.699149 8.079439 6.165282 10.367732 11.515232 11.480802 10.821560 10.753726 9.790161 12.321146 12.257070 13.049150 13.019714 8.389133 6.324297 5.427773 3.931008 3.439622 3.438316 2.179052 2.181917 1.095674 9.861943 10.484969 12.512365 12.402264 13.774342 13.725809 6.332646 6.270359 4.334524 4.357616 2.508440 2.512593 0.000000 C18H13NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:24,22,23,14,15,20,21,12,13,11,17,19,7,8,18,16,9,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s6s7;s3s6s8;s6;s7;s8;s12;s13s14;s1s4s11;s1;s5s17;s18;s19;s19;s20;s21;s22s23;s11;s11;s12;s13;s14;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4942902 0.0998965 0.0973939 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= 14535 NPrTT= 76009 LenC2= 11663 LenP2D= 36586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.77D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1122.75423398409 -1122.29210225474 0.462131729344 -1122.91757294820 -0.625470693456 -1123.19244456983 -0.274871621631 -1123.19162773041 0.000816839417 -1123.21072921087 -0.019101480454 -1123.21211887735 -0.001389666481 -1123.21221329446 -0.000094417107 -1123.21222561564 -0.000012321188 -1123.21223003520 -0.000004419558 -1123.21225779714 -0.000027761934 -1123.21225697570 0.000000821433 -1123.21225831098 -0.000001335275 -1123.21225831821 -0.000000007237 -1123.21225840141 -0.000000083194 -1123.21225840470 -0.000000003296 -1123.21225840486 -0.000000000158 -1123.21225840499 -0.000000000130 -1123.21225840497 0.000000000022 -1123.21225840 19 1.117955790849e+03 -6.342091653410e+03 2.241292207639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061495. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 5.94D+02 1.50D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.18D+02 4.52D+00. 111 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 9.17D-01 8.79D-02. 111 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 9.70D-04 4.39D-03. 97 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.75D-07 3.59D-05. 19 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.51D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 3.15D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.892 -20.971 172.538 2.923 14.503 208.661 410.529 -51.405 333.312 16.781 47.496 532.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3428.800S 2018-03-12T15:22:44.000+01:00 -18.81889 -18.77483 -18.77388 -18.76932 -18.76888 -14.06394 -10.04012 -10.03198 -10.03141 -10.00389 -9.97474 -9.96344 -9.94534 -9.94501 -9.94086 -9.94067 -9.93975 -9.93942 -9.93644 -9.93379 -9.93105 -9.92864 -9.92624 -9.92508 -1.02392 -0.99180 -0.97388 -0.96553 -0.94284 -0.89354 -0.81476 -0.79907 -0.75015 -0.72141 -0.71281 -0.69775 -0.69417 -0.66938 -0.62387 -0.60109 -0.58737 -0.56852 -0.56672 -0.54163 -0.52835 -0.49988 -0.48450 -0.48010 -0.47760 -0.46007 -0.44526 -0.43843 -0.43008 -0.42348 -0.41981 -0.41778 -0.41191 -0.40750 -0.39738 -0.39430 -0.39314 -0.38825 -0.38084 -0.37311 -0.35977 -0.35916 -0.35143 -0.34700 -0.33978 -0.33682 -0.33353 -0.32831 -0.31853 -0.31406 -0.27156 -0.26331 -0.25914 -0.25646 -0.24963 -0.24863 -0.24613 -0.23222 -0.22873 -0.21794 -0.12550 -0.10783 -0.08170 -0.05804 -0.05221 -0.02466 -0.01887 0.00930 0.03445 0.07252 0.08255 0.08997 0.09158 0.09527 0.09790 0.10427 0.10622 0.11545 0.12264 0.12480 0.12611 0.12942 0.14273 0.14794 0.14936 0.15271 0.16057 0.16709 0.17243 0.18459 0.18641 0.19130 0.19697 0.19868 0.21061 0.21401 0.22837 0.23958 0.24755 0.24877 0.25597 0.25856 0.26239 0.26681 0.26788 0.27649 0.28437 0.28766 0.29077 0.29578 0.30045 0.30887 0.31427 0.31486 0.32366 0.33233 0.33480 0.34132 0.34564 0.34848 0.35015 0.35365 0.35807 0.36100 0.36518 0.36944 0.37450 0.37945 0.38754 0.38952 0.39512 0.40526 0.40786 0.41324 0.42623 0.42781 0.42978 0.43653 0.44211 0.45007 0.45691 0.46321 0.46660 0.47268 0.47837 0.50120 0.50787 0.52056 0.52507 0.53009 0.53523 0.57126 0.58628 0.59263 0.59394 0.59773 0.60474 0.60989 0.61893 0.64334 0.64897 0.65344 0.65766 0.66605 0.69685 0.71331 0.71873 0.74533 0.75304 0.76941 0.77927 0.78213 0.78929 0.80465 0.83196 0.83818 0.85488 0.85981 0.87947 0.88988 0.89907 0.90441 0.91489 0.92127 0.93488 0.94926 0.96490 0.96611 0.97298 0.99004 0.99391 1.00330 1.02980 1.03337 1.07492 1.07969 1.09416 1.11572 1.11774 1.13958 1.14054 1.15790 1.16958 1.18961 1.20690 1.23442 1.26311 1.29139 1.30605 1.35191 1.43452 1.46287 1.47249 1.66431 1.66686 1.67569 1.72430 1.76611 22.23760 22.27862 22.38908 22.46269 22.48090 22.53306 22.53809 22.54915 22.55500 22.56271 22.58060 22.58767 22.65745 22.66006 22.66657 22.66791 22.75470 22.76486 31.48556 41.50964 41.52455 41.52987 41.54160 41.55210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.248487 -0.194542 -0.194998 -0.221852 -0.199532 -0.231673 0.180447 0.190723 0.109818 0.115994 -0.467978 -0.352346 -0.354171 -0.211050 -0.210561 0.313197 -0.415519 0.139337 0.289895 -0.337740 -0.338288 -0.240328 -0.224139 -0.218605 0.279138 0.275373 0.270707 0.269740 0.239581 0.239120 0.262610 0.258199 0.240769 0.279310 0.234074 0.237218 0.236559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N C C C C C C C C C C C C C C C C C C -0.248487 -0.194542 -0.194998 -0.221852 -0.199532 -0.231673 0.180447 0.190723 0.109818 0.115994 0.086533 -0.081639 -0.084431 0.028530 0.028558 0.313197 0.105290 0.139337 0.289895 -0.096971 -0.058978 -0.006254 0.013079 0.017954 0.00000 -3.96947543e-02 -2.17940330e+00 -5.58543937e-01 2.56892038e+02 -2.09709991e+01 1.72538191e+02 2.92337164e+00 1.45031514e+01 2.08661453e+02 -4.1817 -2.7327 -0.0008 -0.0006 0.0001 5.3813 13.0970 17.4789 22.5621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4707 17.2220 22.2662 35.4767 52.2246 61.5441 90.8601 94.6678 138.3576 149.9677 164.8174 178.3817 224.1756 246.5332 255.7211 272.4994 310.8114 314.0934 356.6302 382.0365 397.3778 409.6745 414.1462 455.1383 457.0554 515.1191 525.4477 552.0129 566.3358 609.7389 612.8912 632.0633 658.9322 680.7049 688.0981 694.5968 703.0383 730.8524 763.3861 786.5392 788.4098 793.4516 799.6194 837.9358 856.6362 907.0641 935.7665 943.8347 952.1490 974.6727 975.2737 989.5070 990.2971 994.0991 1006.6392 1012.9039 1019.7930 1025.0074 1041.8064 1072.2253 1088.4272 1094.3914 1168.5524 1172.0179 1174.9587 1181.4773 1192.0059 1211.1806 1236.1299 1242.5838 1283.3595 1295.9053 1317.0364 1334.3940 1338.6136 1365.9504 1389.0882 1416.3455 1421.6676 1434.2498 1437.5982 1454.2499 1456.2513 1481.6036 1578.5325 1603.6088 1614.6887 1617.9988 1620.2444 1633.8403 1662.0067 1682.7668 3005.1369 3015.0676 3086.1827 3094.8406 3130.7259 3138.6728 3139.3225 3149.5462 3153.1024 3159.9519 3164.8950 3171.1541 3174.5562 6.1630 6.4210 5.3241 6.5951 6.0460 6.3013 8.9260 8.4461 5.0933 5.5084 6.4823 6.0848 3.2342 5.3161 4.8341 3.8644 7.9516 9.9030 7.7561 6.3063 2.8064 3.2304 3.2759 4.8970 6.6155 4.6276 6.3798 4.0202 3.5289 7.4134 6.5492 6.8282 4.8215 7.0761 5.4672 1.8117 4.6695 3.3887 1.9415 5.2177 4.1046 3.1956 2.3179 4.8590 1.2521 1.3959 1.4376 3.2925 6.4077 4.0745 1.5287 5.0761 1.6162 2.0566 1.3478 1.4178 2.0244 2.4154 3.6516 2.5836 1.6129 2.9740 1.2520 1.9979 1.1108 3.2555 1.1703 3.2722 3.2770 1.1266 1.4685 1.3963 1.3723 1.4534 1.5537 4.2811 9.1259 5.5502 1.1186 1.1168 2.2630 2.4774 2.7866 2.2035 6.4803 6.6801 7.6759 7.6162 7.8128 12.1134 10.6578 12.0687 1.0606 1.0610 1.1002 1.1006 1.0852 1.0882 1.0864 1.0923 1.0907 1.0963 1.0956 1.1015 1.1004 0.0006 0.0011 0.0016 0.0049 0.0097 0.0141 0.0434 0.0446 0.0574 0.0730 0.1037 0.1141 0.0958 0.1904 0.1862 0.1691 0.4526 0.5756 0.5812 0.5423 0.2611 0.3194 0.3310 0.5977 0.8142 0.7235 1.0378 0.7218 0.6669 1.6239 1.4495 1.6072 1.2334 1.9318 1.5252 0.5150 1.3598 1.0664 0.6666 1.9018 1.5032 1.1853 0.8732 2.0101 0.5413 0.6767 0.7417 1.7281 3.4227 2.2806 0.8567 2.9283 0.9339 1.1974 0.8047 0.8571 1.2404 1.4952 2.3351 1.7501 1.1258 2.0986 1.0073 1.6169 0.9035 2.6774 0.9797 2.8282 2.9502 1.0248 1.4250 1.3816 1.4025 1.5248 1.6403 4.7063 10.3750 6.5598 1.3320 1.3535 2.7556 3.0869 3.4818 2.8499 9.5138 10.1211 11.7912 11.7475 12.0842 19.0518 17.3453 20.1353 5.6434 5.6825 6.1737 6.2108 6.2670 6.3163 6.3085 6.3841 6.3888 6.4497 6.4659 6.5262 6.5337 0.5151 0.4305 1.0112 0.5594 0.7701 1.7258 1.1834 4.1427 0.0684 0.5991 8.1140 0.2681 2.6989 2.5857 4.7268 8.1914 5.0457 13.0056 3.9823 18.5678 0.1147 0.9247 0.4302 0.0979 8.6163 13.5687 11.0170 2.1814 7.3799 22.9313 1.4801 22.2137 0.0297 2.9702 0.8902 51.6486 23.0738 76.2106 71.0843 0.3935 2.3899 27.2889 6.4638 3.0449 0.7707 0.0132 3.8440 60.0225 155.6501 10.8759 3.6182 4.0047 0.5870 4.8178 0.0053 0.7286 0.3120 1.7919 23.5329 19.4910 8.0745 29.5329 24.9411 16.3003 28.4649 308.8230 3.8266 69.3519 68.2722 7.9339 4.7424 46.2452 8.6484 73.0487 32.8912 234.9182 2.2219 6.2120 28.3013 34.4958 23.3487 12.0602 1.1050 1.0768 58.4241 62.8064 1.8627 6.3906 65.5808 386.4181 224.1635 53.1892 32.7416 17.0600 4.9782 3.2930 1.2933 5.4220 1.8005 16.8470 5.6001 16.2492 5.5723 22.2897 20.2764 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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