Gaussian 09 GINC-KIMIK2132 CBGUSER 000078297 EM64L-G09RevD.01 13-Jun-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 244.18299999999988 0 1 AuxInfo=1/0/N:17,12,13,10,11,14,16,9,8,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:29SO1O1O1O1NNC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6;s8;s8;s9s10;s9s11;;s4s6s14;s5s14;s16;s10;s11;s12;s13;s6;s14;s14;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4911.inp" -scrdir="/scratch/" chk=000078297.chk nprocshared=8 mem=31GB #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 000078297 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 14 16 17 17 17 2 3 7 8 15 16 9 15 22 25 26 10 11 12 13 12 18 13 19 20 21 15 16 23 24 17 27 28 29 1.4563 1.4563 1.7087 1.7456 1.2282 1.2302 1.4158 1.3885 1.0177 1.0273 1.0274 1.395 1.3948 1.3846 1.3846 1.3949 1.0864 1.3948 1.0865 1.0865 1.0799 1.5169 1.5137 1.0953 1.0958 1.5061 1.0927 1.0935 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 9 9 15 1 1 25 1 1 10 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 15 15 15 16 16 23 4 4 6 5 5 14 16 16 16 27 27 28 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 7 8 7 8 8 15 22 22 25 26 26 10 11 11 12 13 13 12 18 18 13 19 19 10 20 20 11 21 21 16 23 24 23 24 24 6 14 14 14 17 17 27 28 29 28 29 29 119.7591 108.8176 108.4037 108.7047 108.5346 100.9946 127.4406 115.0185 117.5409 117.6502 117.6496 113.8564 120.0101 119.992 119.998 119.2481 119.2689 121.483 119.9976 121.2364 118.7649 120.0001 121.1707 118.8279 119.2585 121.3164 119.425 119.2629 125.1784 115.5583 113.8751 110.2039 107.7163 108.499 108.5361 107.8338 127.6117 120.1981 112.1744 122.5386 121.1547 116.304 109.589 109.721 109.5655 108.8273 110.2273 108.8936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 7 7 15 15 22 22 9 9 22 22 1 1 11 11 1 1 10 10 6 6 13 13 6 6 12 12 8 8 18 18 8 8 19 19 16 16 23 23 24 24 15 15 23 23 24 24 5 5 5 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 25 26 25 26 25 26 10 11 10 11 10 11 12 13 12 13 4 14 4 14 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 9 20 9 20 9 21 9 21 4 6 4 6 4 6 5 17 5 17 5 17 27 28 29 27 28 29 -5.0434 137.1348 -137.0332 5.1451 108.9091 -108.9126 -155.7382 24.2492 -24.1879 155.7995 89.9978 -90.0148 179.9979 0.0424 0.0681 -179.8874 -1.4622 179.9974 178.4661 -0.0743 179.9847 -0.4087 -0.0027 179.6039 -179.9844 0.4488 0.003 -179.5638 -179.9585 0.1232 -0.0041 -179.9224 179.9588 -0.2687 0.0044 179.7769 0.0032 179.9231 -179.6131 0.3067 -0.0038 -179.7977 179.5731 -0.2208 -86.286 92.3762 151.5317 -29.8061 34.1353 -147.2025 -4.6044 175.9889 118.5124 -60.8943 -124.5645 56.0288 120.3366 0.9006 -118.6023 -60.2479 -179.6839 60.8132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7120 LenP2D= 22944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.38D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00148 0.00652 0.00773 0.01065 0.01473 0.01728 0.01756 0.02042 0.02148 0.02157 0.02168 0.02186 0.02215 0.02225 0.02267 0.02578 0.03325 0.03413 0.03975 0.04657 0.06457 0.06935 0.07368 0.10379 0.10629 0.10954 0.13061 0.14599 0.14814 0.15615 0.15696 0.15941 0.15975 0.16002 0.16014 0.16108 0.16161 0.16390 0.17294 0.19937 0.21967 0.22998 0.23212 0.23737 0.24258 0.24791 0.24927 0.25090 0.25312 0.26222 0.28703 0.29803 0.30284 0.32329 0.34113 0.34238 0.34434 0.34457 0.34518 0.35214 0.35228 0.35246 0.35580 0.37697 0.41242 0.42562 0.42958 0.43185 0.45279 0.45870 0.46478 0.46773 0.47839 0.48302 0.49862 0.57673 0.72918 0.89239 0.91846 0.93229 RFO step: Lambda=-4.69428127D-08. 1 2 3 0.00200132 0.00000375 0.00000000 0.00000319 0.00000008 0.00000008 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 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 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 3.07926 3.08018 3.48926 3.54144 2.39287 2.39528 2.67771 2.61904 1.96260 1.95395 1.95422 2.65450 2.65132 2.69192 2.69022 2.65677 2.06771 2.66366 2.06853 2.07128 2.06179 2.92375 2.89234 2.10120 2.08491 2.86243 2.09355 2.07952 2.08873 2.15612 1.86156 1.88241 1.84201 1.88347 1.80864 2.23536 2.05421 1.99231 1.88234 1.87407 1.97255 2.06242 2.06903 2.15156 2.03969 2.14824 2.09524 2.05692 2.10458 2.12140 2.07211 2.10052 2.11027 2.10378 2.09062 2.08878 2.08663 2.08507 2.11148 2.09100 1.86055 1.86471 1.86293 1.92879 1.83968 2.18944 2.08066 2.01256 2.13132 2.11642 2.03538 1.90825 1.92849 1.94066 1.89902 1.86253 1.92326 0.02548 2.15632 -2.29550 -0.16465 2.00981 -2.14254 -2.75189 0.37041 -0.38572 2.73659 1.56203 -1.59885 3.11634 -0.01964 0.03310 -3.10288 -0.00129 3.10489 3.08368 -0.09332 3.13093 0.01431 0.00960 -3.10701 -3.13142 -0.01505 -0.01016 3.10621 3.13281 -0.01172 -0.01422 3.12444 -3.13379 0.01190 0.01359 -3.12391 0.00279 -3.13587 3.11915 -0.01951 -0.00172 3.13571 -3.11794 0.01949 -2.73312 0.44153 1.43577 -1.67276 -0.52468 2.64996 -0.50017 2.65349 1.61294 -1.51659 -2.67842 0.47524 1.86995 -0.21968 -2.36113 -1.28360 2.90996 0.76851 0.00005 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00016 -0.00020 0.00042 0.00078 0.00001 0.00004 0.00005 0.00001 0.00006 0.00011 0.00012 -0.00006 -0.00007 0.00002 0.00000 0.00005 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00012 0.00048 -0.00010 -0.00026 0.00017 -0.00019 -0.00005 0.00009 -0.00006 -0.00006 -0.00038 -0.00039 -0.00003 -0.00013 0.00015 -0.00003 0.00000 0.00003 -0.00009 0.00008 0.00001 -0.00007 0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00006 -0.00029 0.00015 -0.00002 -0.00003 0.00010 0.00014 0.00004 0.00003 -0.00008 -0.00012 0.00000 0.00011 -0.00021 0.00000 0.00011 -0.00003 0.00004 0.00008 -0.00228 -0.00299 -0.00228 -0.00299 -0.00229 -0.00300 -0.00076 -0.00086 -0.00086 -0.00096 -0.00117 -0.00127 0.00052 0.00062 0.00099 0.00109 -0.00015 -0.00030 -0.00061 -0.00075 -0.00014 -0.00022 -0.00003 -0.00011 0.00013 0.00013 0.00002 0.00003 0.00015 0.00022 0.00005 0.00012 -0.00017 -0.00022 -0.00006 -0.00011 0.00000 -0.00007 0.00008 0.00001 0.00002 0.00007 0.00002 0.00007 0.00221 0.00235 0.00232 0.00245 0.00210 0.00223 -0.00218 -0.00212 -0.00220 -0.00214 -0.00200 -0.00193 -0.00097 -0.00079 -0.00098 -0.00103 -0.00086 -0.00104 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00032 -0.00006 -0.00026 0.00013 -0.00010 0.00000 -0.00002 0.00001 0.00012 -0.00012 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00214 -0.00213 -0.00212 -0.00212 -0.00212 -0.00212 -0.00092 -0.00090 -0.00093 -0.00091 -0.00121 -0.00119 0.00007 -0.00004 0.00017 0.00005 0.00007 0.00003 -0.00002 -0.00006 0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00002 -0.00002 -0.00008 -0.00008 0.00003 0.00003 0.00010 0.00012 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00008 0.00012 0.00016 0.00020 0.00015 0.00019 -0.00003 -0.00008 -0.00009 -0.00014 -0.00011 -0.00016 -0.00004 -0.00003 -0.00007 0.00001 0.00002 -0.00002 -0.00014 -0.00023 0.00043 0.00079 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00009 0.00011 -0.00007 -0.00007 0.00002 0.00000 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00016 0.00080 -0.00016 -0.00051 0.00029 -0.00029 -0.00005 0.00007 -0.00005 0.00006 -0.00050 -0.00038 -0.00001 -0.00016 0.00017 -0.00002 -0.00001 0.00003 -0.00010 0.00013 -0.00003 -0.00009 0.00004 0.00005 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00027 0.00013 0.00001 -0.00008 0.00011 0.00015 0.00003 0.00006 -0.00010 -0.00011 0.00002 0.00009 -0.00021 0.00001 0.00009 -0.00004 0.00003 0.00012 -0.00442 -0.00513 -0.00440 -0.00511 -0.00441 -0.00512 -0.00168 -0.00175 -0.00179 -0.00186 -0.00238 -0.00246 0.00059 0.00058 0.00116 0.00115 -0.00008 -0.00027 -0.00063 -0.00081 -0.00012 -0.00024 -0.00004 -0.00015 0.00012 0.00009 0.00004 0.00001 0.00007 0.00014 0.00008 0.00015 -0.00007 -0.00010 -0.00008 -0.00011 -0.00003 -0.00009 0.00009 0.00003 0.00002 0.00005 0.00005 0.00009 0.00229 0.00247 0.00248 0.00265 0.00225 0.00242 -0.00221 -0.00220 -0.00229 -0.00228 -0.00210 -0.00209 -0.00100 -0.00083 -0.00104 -0.00102 -0.00084 -0.00106 3.07911 3.07995 3.48968 3.54223 2.39286 2.39530 2.67773 2.61908 1.96265 1.95404 1.95432 2.65443 2.65125 2.69194 2.69021 2.65681 2.06771 2.66369 2.06853 2.07127 2.06179 2.92375 2.89236 2.10120 2.08488 2.86243 2.09357 2.07952 2.08869 2.15596 1.86236 1.88224 1.84150 1.88376 1.80835 2.23531 2.05428 1.99226 1.88241 1.87357 1.97217 2.06241 2.06887 2.15173 2.03967 2.14823 2.09527 2.05683 2.10471 2.12137 2.07202 2.10055 2.11033 2.10377 2.09064 2.08877 2.08662 2.08506 2.11150 2.09073 1.86068 1.86473 1.86285 1.92891 1.83983 2.18947 2.08072 2.01246 2.13122 2.11643 2.03547 1.90804 1.92850 1.94075 1.89898 1.86256 1.92338 0.02106 2.15120 -2.29990 -0.16976 2.00540 -2.14765 -2.75357 0.36866 -0.38751 2.73472 1.55965 -1.60131 3.11693 -0.01906 0.03426 -3.10173 -0.00137 3.10462 3.08305 -0.09414 3.13080 0.01407 0.00956 -3.10717 -3.13129 -0.01496 -0.01012 3.10621 3.13288 -0.01158 -0.01413 3.12459 -3.13386 0.01180 0.01351 -3.12402 0.00276 -3.13596 3.11924 -0.01948 -0.00170 3.13577 -3.11789 0.01957 -2.73082 0.44399 1.43826 -1.67011 -0.52244 2.65238 -0.50238 2.65129 1.61065 -1.51887 -2.68052 0.47315 1.86894 -0.22050 -2.36217 -1.28462 2.90912 0.76745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.007923 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436902e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 14 16 17 17 17 2 3 7 8 15 16 9 15 22 25 26 10 11 12 13 12 18 13 19 20 21 15 16 23 24 17 27 28 29 1.6295 1.63 1.8464 1.8741 1.2663 1.2675 1.417 1.3859 1.0386 1.034 1.0341 1.4047 1.403 1.4245 1.4236 1.4059 1.0942 1.4095 1.0946 1.0961 1.0911 1.5472 1.5306 1.1119 1.1033 1.5147 1.1079 1.1004 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 9 9 15 1 1 25 1 1 10 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 15 15 15 16 16 23 4 4 6 5 5 14 16 16 16 27 27 28 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 7 8 7 8 8 15 22 22 25 26 26 10 11 11 12 13 13 12 18 18 13 19 19 10 20 20 11 21 21 16 23 24 23 24 24 6 14 14 14 17 17 27 28 29 28 29 29 123.5368 106.6597 107.854 105.5396 107.9148 103.6276 128.0766 117.6977 114.1511 107.8503 107.376 113.019 118.1681 118.5466 123.2754 116.8658 123.0853 120.0482 117.8531 120.5837 121.5472 118.7234 120.3508 120.9097 120.5378 119.7836 119.6784 119.555 119.4657 120.9789 119.8056 106.6019 106.8403 106.7381 110.5118 105.4058 125.4455 119.213 115.3111 122.1159 121.2617 116.6187 109.3346 110.4945 111.1915 108.8058 106.7151 110.1949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 7 7 15 15 22 22 9 9 22 22 1 1 11 11 1 1 10 10 6 6 13 13 6 6 12 12 8 8 18 18 8 8 19 19 16 16 23 23 24 24 15 15 23 23 24 24 5 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 25 26 25 26 25 26 10 11 10 11 10 11 12 13 12 13 4 14 4 14 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 9 20 9 20 9 21 9 21 4 6 4 6 4 6 5 17 5 17 5 17 27 28 29 27 28 1.4599 123.5482 -131.5222 -9.4338 115.1534 -122.7582 -157.6719 21.223 -22.1 156.7949 89.4976 -91.6075 178.5531 -1.1253 1.8965 -177.7819 -0.0739 177.897 176.682 -5.3471 179.3888 0.8201 0.5499 -178.0188 -179.4171 -0.8621 -0.5823 177.9726 179.4968 -0.6716 -0.8145 179.0171 -179.5531 0.6819 0.7784 -178.9867 0.1597 -179.6721 178.7139 -1.1179 -0.0983 179.6631 -178.6449 1.1165 -156.5962 25.2977 82.2638 -95.8424 -30.0622 151.8317 -28.6577 152.0337 92.4147 -86.8939 -153.4622 27.2291 107.14 -12.5866 -135.2828 -73.545 166.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.18299999999988 AuxInfo=1/0/N:17,12,13,10,11,14,16,9,8,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:29SO1O1O1O1NNC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6;s8;s8;s9s10;s9s11;;s4s6s14;s5s14;s16;s10;s11;s12;s13;s6;s14;s14;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456332 0.000000 1.456349 2.519388 0.000000 6.851764 7.014801 7.796428 0.000000 8.557999 8.847762 9.058658 3.325686 0.000000 5.930449 6.537681 6.540737 2.349058 3.377104 0.000000 1.708669 2.577933 2.576146 7.359647 9.464772 6.477725 0.000000 1.745638 2.602570 2.604699 5.239045 6.909113 4.184811 2.665428 0.000000 4.514659 5.162636 5.165613 3.002727 4.447320 1.415790 5.123087 2.769021 0.000000 2.725615 3.852297 2.961274 5.324385 6.518249 3.690569 3.455545 1.394954 2.398034 0.000000 2.725245 2.958067 3.853915 4.158194 6.239350 3.690717 3.455384 1.394804 2.398046 2.415977 0.000000 4.023722 4.988297 4.338481 4.369535 5.332237 2.415980 4.648908 2.416050 1.384552 1.394894 2.789709 0.000000 4.023376 4.335030 4.990471 2.834652 4.987538 2.416274 4.648702 2.415871 1.384596 2.789641 1.394802 2.415870 0.000000 8.267864 8.733660 8.937242 2.384033 2.409970 2.412174 8.755462 6.530249 3.789033 6.101701 5.816913 4.796850 4.429039 0.000000 6.863721 7.258070 7.634132 1.228233 2.812868 1.388489 7.379240 5.148416 2.514467 4.909122 4.332928 3.736399 2.938738 1.516858 0.000000 8.970972 9.362101 9.524894 3.224949 1.230194 3.279993 9.685783 7.256211 4.584003 6.792625 6.576910 5.498187 5.229437 1.513727 2.539862 0.000000 10.422727 10.855818 10.927615 4.570750 2.387253 4.628924 11.096832 8.698296 5.988017 8.146251 8.058323 6.807269 6.701884 2.565232 3.910993 1.506140 0.000000 2.890751 4.206461 2.611709 6.355087 7.307400 4.554866 3.536288 2.167438 3.375984 1.086362 3.408606 2.141108 3.875807 6.936005 5.848772 7.580673 8.868777 0.000000 2.889054 2.607309 4.206271 4.541010 6.859326 4.555801 3.534718 2.166700 3.376520 3.408296 1.086462 3.875990 2.141790 6.484617 4.969338 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0.13453 0.21147 1.17417 0.81403 0.72811 0.68829 0.89142 0.93355 0.90758 0.13659 0.23536 0.15214 1.17446 0.81406 0.78897 0.22153 0.89867 0.85560 0.75536 0.07534 0.05005 0.13002 1.17464 0.81394 0.79919 0.30749 0.90470 0.68533 0.86883 0.04097 0.14605 0.03492 1.17416 0.81426 0.73041 0.69449 0.87766 0.92617 0.95552 0.13826 0.19976 0.23735 0.51367 0.21109 0.51357 0.20845 0.51813 0.24247 0.50800 0.16922 0.49975 0.19020 0.51268 0.25650 0.50527 0.21830 0.48068 0.16505 0.48095 0.16640 0.50820 0.24977 0.50739 0.22690 0.50930 0.25828 4.9688 2.8682 -7.2372 9.2354 -95.6463 -106.0562 -113.4341 12.5672 7.6844 -2.6195 9.3992 -1.0106 -8.3886 12.5672 7.6844 -2.6195 267.7024 9.8750 -8.3925 35.0148 -6.2589 -157.7248 21.9225 0.6268 -13.5820 -8.0376 -7634.9294 -622.6019 -441.6126 170.5088 480.2205 33.4791 -9.3231 25.4034 6.7823 -1567.2344 -1524.1381 -177.4464 20.1948 53.5677 -25.7111 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 0 244.18299999999988 AuxInfo=1/0/N:17,12,13,10,11,14,16,9,8,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:29SO1O1O1O1NNC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6;s8;s8;s9s10;s9s11;;s4s6s14;s5s14;s16;s10;s11;s12;s13;s6;s14;s14;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629472 0.000000 1.629961 2.871699 0.000000 7.052863 7.259388 8.080461 0.000000 8.319928 9.208047 8.611910 4.290538 0.000000 6.075150 6.770546 6.737118 2.357902 2.721305 0.000000 1.846435 2.790988 2.771042 7.708133 9.008807 6.759330 0.000000 1.874052 2.835443 2.836912 5.303540 6.509806 4.201372 2.924374 0.000000 4.660041 5.385146 5.386988 2.995321 3.928925 1.416983 5.409400 2.786027 0.000000 2.823229 4.088293 3.100422 5.395823 5.612395 3.721435 3.680828 1.404699 2.457833 0.000000 2.827277 3.102790 4.088451 4.268675 6.368050 3.766984 3.706862 1.403016 2.448070 2.470681 0.000000 4.130578 5.212690 4.485534 4.395486 4.223258 2.421025 4.889841 2.407297 1.424500 1.405902 2.832219 0.000000 4.142948 4.492144 5.224600 2.910845 5.186173 2.497365 4.917648 2.419935 1.423603 2.851820 1.409547 2.467128 0.000000 8.493874 9.041770 9.209862 2.430943 2.451938 2.479537 9.107751 6.624481 3.853880 6.197473 5.974516 4.863761 4.578584 0.000000 7.056878 7.525032 7.883078 1.266251 3.044158 1.385938 7.716279 5.206381 2.520106 4.965868 4.455811 3.751901 3.050617 1.547180 0.000000 8.943211 9.666086 9.407546 3.773677 1.267527 2.955953 9.634485 7.083721 4.340211 6.380183 6.697156 4.980751 5.381614 1.530560 2.662799 0.000000 10.398400 11.080816 10.817702 4.898841 2.427708 4.437030 11.139821 8.546065 5.814300 7.831238 8.133362 6.438141 6.802273 2.591244 3.964557 1.514733 0.000000 2.933392 4.410152 2.640765 6.438138 6.151610 4.606802 3.702408 2.175884 3.458926 1.094188 3.454153 2.187123 3.945504 7.046553 5.917448 7.056729 8.469495 0.000000 2.936785 2.639626 4.408431 4.725120 7.334170 4.673684 3.745060 2.172249 3.448400 3.453158 1.094617 3.926295 2.184069 6.702324 5.157159 7.558001 8.958744 4.342941 0.000000 4.992015 6.188310 5.078669 4.897598 3.645757 2.627993 5.677746 3.405896 2.186712 2.168848 3.928241 1.096073 3.458265 4.819665 4.011012 4.612861 6.007451 2.521227 5.022256 0.000000 5.009050 5.093872 6.200623 2.191803 5.406547 2.744115 5.719401 3.418885 2.178327 3.942715 2.181832 3.451531 1.091053 4.292750 2.761759 5.343777 6.673637 5.036396 2.533495 4.353421 0.000000 6.583636 7.442425 7.036135 3.223679 1.837517 1.038565 7.249649 4.741726 2.110570 3.971284 4.558356 2.567830 3.409662 2.515424 2.043838 2.429829 3.916860 4.675487 5.539527 2.318076 3.769893 0.000000 8.871811 9.469097 9.651748 2.864350 2.959137 3.002629 9.271627 7.020443 4.310328 6.602185 6.367601 5.290846 4.996862 1.111907 2.147828 2.135229 3.034722 7.440166 7.074557 5.232901 4.689996 3.021021 0.000000 9.163984 9.555651 9.942283 2.547684 3.304333 3.326534 9.859496 7.317893 4.612748 7.016748 6.530558 5.729944 5.125302 1.103289 2.144774 2.177904 2.674212 7.910429 7.144071 5.765531 4.648267 3.492011 1.762204 0.000000 2.376743 2.693225 3.499176 8.016244 9.730328 7.343879 1.033988 3.548979 5.999649 4.520154 4.030983 5.669124 5.295847 9.613036 8.175377 10.264759 11.768045 4.659821 3.786527 6.533219 5.954545 7.931337 9.753082 10.299192 0.000000 2.370491 3.462793 2.664675 8.557581 9.487408 7.413396 1.034128 3.602753 6.082322 4.086793 4.584676 5.361433 5.756817 9.801708 8.463763 10.211472 11.711114 3.826031 4.712044 6.011900 6.625434 7.795461 9.961026 10.605867 1.724762 0.000000 10.573847 11.135233 10.998509 4.949330 3.063080 4.751332 11.464456 8.744233 6.067162 8.114166 8.262634 6.762943 6.940524 2.957329 4.174262 2.152432 1.107859 8.785257 9.027843 6.418100 6.739829 4.361120 3.640777 2.703812 12.061544 12.070238 0.000000 10.825915 11.621832 11.099587 5.840572 2.568809 5.032232 11.563032 9.005783 6.354325 8.149138 8.745099 6.766827 7.473072 3.516633 4.802469 2.161614 1.100436 8.667482 9.637080 6.173842 7.470038 4.328089 3.880157 3.747981 12.259035 12.055650 1.795637 0.000000 11.043302 11.687938 11.568721 5.092005 3.230855 4.980130 11.672294 9.172695 6.394376 8.529854 8.661756 7.130570 7.287539 2.768939 4.296863 2.174063 1.105306 9.218479 9.435081 6.759112 7.043925 4.566451 2.872231 2.672271 12.252526 12.280367 1.775790 1.808990 0.000000 1.2467096 0.1469314 0.1365902 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7084 LenP2D= 22702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1194.76081412639 -1194.58255600470 0.178258121691 -1195.21025121768 -0.627695212978 -1195.24544000588 -0.035188788204 -1195.41901776753 -0.173577761643 -1195.42936385082 -0.010346083295 -1195.43208561942 -0.002721768603 -1195.43229738492 -0.000211765499 -1195.43231562362 -0.000018238694 -1195.43231774635 -0.000002122734 -1195.43222220621 0.000095540146 -1195.43222227942 -0.000000073210 -1195.43222239201 -0.000000112595 -1195.43222255721 -0.000000165200 -1195.43222257528 -0.000000018071 -1195.43222257627 -0.000000000993 -1195.43222257634 -0.000000000062 -1195.43222257633 0.000000000009 -1195.43222257632 0.000000000011 -1195.43222258 19 1.192763047292e+03 -5.402206623642e+03 1.717830667600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95487274e+00 1.12843791e+00 -2.84731529e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.055066086 -0.012446450 -0.091706357 -0.031591631 -0.137784367 0.095139450 -0.060255078 0.155470171 0.038895155 -0.014925971 -0.043694263 0.010017330 -0.019233801 0.000261299 0.034674410 -0.010346950 0.003733402 -0.001662703 -0.027355382 -0.011047830 -0.043948781 0.043263433 0.003253391 -0.004950753 0.037200461 -0.007207242 -0.002424837 -0.003103906 0.011578612 -0.003348644 -0.003467466 -0.005064917 -0.000071717 -0.011868951 0.015004809 -0.001529049 -0.022131067 -0.025247555 0.008035897 -0.003016656 -0.000333015 -0.008886105 0.020040334 0.036759214 -0.006950929 0.014138847 0.002494738 -0.013103002 0.001260155 -0.000209577 0.003256849 -0.005619016 0.003551877 0.001795271 -0.004416343 -0.003535571 0.003080012 0.003296777 0.005339862 -0.001267004 0.011938402 0.000083498 -0.001056035 0.003675456 0.002138127 -0.000122102 0.004432561 0.005796305 -0.007290538 0.003413190 -0.003255724 -0.004012691 0.003932734 0.001203083 0.003625994 0.003834647 0.000814709 0.003824018 0.006171162 -0.003477763 -0.006510388 0.001680650 0.001256666 0.004239642 0.003987324 0.004564513 -0.007742393 0.155470171 0.031213907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.51335978334 -1195.51337497942 -0.000015196081 -1195.51336878465 0.000006194769 -1195.51337549686 -0.000006712215 -1195.51337571014 -0.000000213273 -1195.51337574972 -0.000000039588 -1195.51337575249 -0.000000002764 -1195.51337575268 -0.000000000191 -1195.51337575276 -0.000000000076 -1195.51337575278 -0.000000000025 -1195.51337575 10 1.190811380617e+03 -5.330480248828e+03 1.683463343799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 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 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 -88.307482 -18.803566 -18.765564 -18.765389 -18.760633 -14.055290 -14.029363 -10.038965 -10.032260 -9.979508 -9.959019 -9.949475 -9.938810 -9.936068 -9.934137 -9.933367 -9.924131 -7.898241 -5.917891 -5.916818 -5.915275 -0.999424 -0.978883 -0.973398 -0.882922 -0.882497 -0.816839 -0.804635 -0.749284 -0.720419 -0.706269 -0.688607 -0.641313 -0.593909 -0.577550 -0.538770 -0.529674 -0.507534 -0.483627 -0.475756 -0.465602 -0.456123 -0.447810 -0.436000 -0.428656 -0.417778 -0.413448 -0.404920 -0.395712 -0.388744 -0.384410 -0.378207 -0.374343 -0.362051 -0.350781 -0.340637 -0.332829 -0.294961 -0.272342 -0.253633 -0.252058 -0.251356 -0.242261 -0.240391 -0.236047 -0.227161 -0.218095 -0.107838 -0.087619 -0.080197 -0.062320 -0.042722 -0.006807 0.000977 0.011002 0.053441 0.058443 0.077748 0.081491 0.085731 0.095332 0.098033 0.111338 0.124783 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22.755125 31.382025 31.497238 41.431952 41.441161 41.476205 41.537022 191.598101 121.098350 29.117082 29.118942 29.119002 29.117221 22.043688 22.047674 15.957947 15.958151 15.957073 15.953104 15.953904 15.954602 15.954375 15.954538 15.954599 15.954265 18.407727 17.470011 17.476283 17.477250 2.600025 2.554179 2.489450 2.839240 2.107545 2.088526 1.593309 1.592260 1.746432 1.624077 1.588278 2.277093 1.647042 1.897728 1.653414 1.614755 1.345723 1.738970 1.423100 1.343152 1.347420 2.140836 1.584138 1.575866 1.317619 1.235585 1.324133 1.513354 2.404859 1.729599 1.585312 1.458695 1.967900 1.643076 1.438684 1.402554 1.626959 1.959595 1.231790 2.157299 2.320399 2.219793 2.339605 1.906672 2.386298 1.777562 2.039229 2.165015 3.065780 1.403646 2.455265 2.403878 2.803757 2.767598 1.213945 1.242766 1.403842 1.465417 1.808519 1.287917 1.291753 1.653142 1.387947 1.270340 1.111581 1.700360 1.415676 1.504633 1.567759 1.531991 1.727892 1.260418 1.217749 1.384605 1.526462 1.423318 1.382666 1.358437 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2017-06-13T12:02:24.000+02:00 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 S O O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.121291 -0.556750 -0.561060 -0.205099 -0.170621 -0.451496 -0.822726 -0.131486 0.550082 -0.204306 -0.241364 -0.438429 -0.318434 -0.661242 0.235932 0.223953 -0.748049 0.275246 0.277970 0.239396 0.322782 0.310048 0.230827 0.276438 0.354265 0.352655 0.242036 0.265717 0.232424 0.00000 -14.05529 -14.02936 -10.03896 -10.03226 -9.97951 -9.95902 -9.94948 -9.93881 -9.93607 -9.93414 -9.93337 -9.92413 -7.89824 -5.91789 -5.91682 -5.91528 -0.99942 -0.97888 -0.97340 -0.88292 -0.88250 -0.81684 -0.80463 -0.74928 -0.72042 -0.70627 -0.68861 -0.64131 -0.59391 -0.57755 -0.53877 -0.52967 -0.50753 -0.48363 -0.47576 -0.46560 -0.45612 -0.44781 -0.43600 -0.42866 -0.41778 -0.41345 -0.40492 -0.39571 -0.38874 -0.38441 -0.37821 -0.37434 -0.36205 -0.35078 -0.34064 -0.33283 -0.29496 -0.27234 -0.25363 -0.25206 -0.25136 -0.24226 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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 -88.30748 -18.80357 -18.76556 -18.76539 -18.76063 -14.05529 -14.02936 -10.03896 -10.03226 -9.97951 -9.95902 -9.94948 -9.93881 -9.93607 -9.93414 -9.93337 -9.92413 -7.89824 -5.91789 -5.91682 -5.91528 -0.99942 -0.97888 -0.97340 -0.88292 -0.88250 -0.81684 -0.80463 -0.74928 -0.72042 -0.70627 -0.68861 -0.64131 -0.59391 -0.57755 -0.53877 -0.52967 -0.50753 -0.48363 -0.47576 -0.46560 -0.45612 -0.44781 -0.43600 -0.42866 -0.41778 -0.41345 -0.40492 -0.39571 -0.38874 -0.38441 -0.37821 -0.37434 -0.36205 -0.35078 -0.34064 -0.33283 -0.29496 -0.27234 -0.25363 -0.25206 -0.25136 -0.24226 -0.24039 -0.23605 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22736 0.97786 1.00504 1.14667 0.58598 1.79833 1.79697 1.79530 0.20927 0.20753 0.21000 0.71385 0.71539 0.67130 0.52315 0.25881 0.47187 1.13287 0.85890 0.97981 1.01350 1.22482 0.85085 1.18537 0.49998 0.30975 0.48497 1.13287 0.85890 0.97940 1.01409 1.22119 0.92105 1.11940 0.49979 0.35303 0.44513 1.13252 0.85918 0.97385 0.86433 1.30380 1.04245 1.03012 0.43114 0.22632 0.38508 1.13253 0.85918 0.97348 0.87860 1.21213 1.13985 1.01923 0.34378 0.31155 0.38042 1.15914 0.83107 0.82373 0.75980 0.96984 1.02443 1.12990 0.12516 0.17869 0.46063 1.15966 0.83075 0.85821 0.86649 1.09640 0.97127 0.90552 0.47039 0.21872 0.33934 1.17443 0.81392 0.74976 0.58480 0.77169 0.94869 0.85986 -0.07837 -0.00855 0.24577 1.17442 0.81410 0.76901 0.30820 0.81729 0.95289 0.79418 -0.10535 -0.21187 0.18701 1.17438 0.81406 0.75540 0.53740 0.92083 0.93765 0.75724 -0.00393 0.10602 0.20761 1.17439 0.81401 0.75440 0.56065 0.92376 0.94159 0.74791 -0.00555 0.11005 0.20640 1.17434 0.81409 0.74837 0.56559 0.91598 0.91984 0.78986 0.11804 0.13499 0.24662 1.17435 0.81406 0.75274 0.55726 0.91643 0.93868 0.76847 0.03199 0.13963 0.23132 1.17421 0.81411 0.72509 0.69851 0.88874 0.89815 0.92201 0.15508 0.13446 0.21196 1.17454 0.81415 0.78915 0.25779 0.88403 0.84966 0.74501 0.08055 0.05743 0.16112 1.17474 0.81391 0.80041 0.33819 0.90061 0.84764 0.66913 -0.00649 0.04238 0.13170 1.17419 0.81430 0.72809 0.72097 0.86489 0.95453 0.92287 0.12926 0.24934 0.20181 0.50707 0.21047 0.50696 0.21157 0.51291 0.23892 0.50349 0.17917 0.46940 0.16402 0.49658 0.22634 0.50322 0.22474 0.48654 0.18166 0.48609 0.17924 0.49937 0.24653 0.50422 0.23050 0.50386 0.25005 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 S O O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.944254 -0.540819 -0.544844 -0.248776 -0.250754 -0.462376 -0.716767 -0.061988 0.500126 -0.206659 -0.227616 -0.427713 -0.324926 -0.622329 0.186583 0.287780 -0.760253 0.282453 0.281476 0.248175 0.317339 0.366583 0.277074 0.272040 0.331794 0.334667 0.254103 0.265281 0.246091 0.00000 2.83654768e+00 7.74894593e-01 -1.28255925e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2098 1.9696 -3.2599 8.1540 -83.4604 -116.9883 -111.3020 0.9273 16.6821 -1.0458 20.4565 -13.0714 -7.3851 0.9273 16.6821 -1.0458 327.7161 8.2313 33.2878 17.1354 18.9721 -106.9852 56.2830 -5.1177 6.6374 -7.3966 -7111.9633 -931.4243 -353.4896 -201.7750 766.5377 -192.7567 -62.6650 164.1657 -55.2562 -1739.2258 -1459.4124 -219.6980 -26.6392 123.9705 -43.5359 0 -1195.5133758 6.617E-9 2.043E-5 15.2089231,-9.7182483,-5.4906748,0.6894286,12.4027599,-0.7775402 C01 [X(C10H12N2O4S1)] 2.8365477 0.7748946 -1.2825592 @ 0.000008114 0.000016670 -0.000065059 -0.000012842 -0.000042302 0.000029344 -0.000012372 0.000004442 0.000003531 0.000008347 0.000024402 -0.000005245 0.000003760 0.000004207 -0.000002132 -0.000071117 0.000028174 -0.000008154 0.000012489 0.000036610 0.000054117 -0.000008581 -0.000010593 -0.000009405 0.000044666 -0.000027649 -0.000000162 0.000004358 -0.000008223 -0.000011354 0.000014212 -0.000000330 0.000008045 -0.000015218 0.000012905 0.000005777 -0.000022898 -0.000006451 -0.000005998 -0.000042791 -0.000020919 -0.000005684 0.000042329 -0.000060117 0.000013418 0.000000831 0.000024056 0.000002268 0.000009792 0.000015167 0.000028381 0.000003768 0.000002979 0.000000367 -0.000002540 -0.000003293 -0.000003163 -0.000002591 0.000001113 0.000000754 0.000000494 0.000000876 0.000001233 0.000024575 0.000025802 0.000003671 0.000008474 0.000007608 0.000000773 0.000011417 0.000002519 0.000000227 0.000020399 -0.000010216 -0.000026077 -0.000019384 -0.000010642 0.000000920 0.000000109 -0.000010177 -0.000007239 -0.000005822 0.000000658 0.000001490 -0.000001975 0.000002723 -0.000004645 244.18299999999988 AuxInfo=1/0/N:17,12,13,10,11,14,16,9,8,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:29SO1O1O1O1NNC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6;s8;s8;s9s10;s9s11;;s4s6s14;s5s14;s16;s10;s11;s12;s13;s6;s14;s14;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078297 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.18299999999988 0 1 AuxInfo=1/0/N:17,12,13,10,11,14,16,9,8,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:29SO1O1O1O1NNC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6;s8;s8;s9s10;s9s11;;s4s6s14;s5s14;s16;s10;s11;s12;s13;s6;s14;s14;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6533.inp" -scrdir="/scratch/" chk=000078297-Freq.chk nprocshared=8 mem=31GB #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 000078297 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000049 0.098105 0.024948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.917073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.6921685680 202 468 202 67 67 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 29 29 29 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 0 244.18299999999988 AuxInfo=1/0/N:17,12,13,10,11,14,16,9,8,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:29SO1O1O1O1NNC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6;s8;s8;s9s10;s9s11;;s4s6s14;s5s14;s16;s10;s11;s12;s13;s6;s14;s14;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629471 0.000000 1.629961 2.871699 0.000000 7.052862 7.259388 8.080461 0.000000 8.319928 9.208047 8.611909 4.290538 0.000000 6.075149 6.770545 6.737118 2.357901 2.721306 0.000000 1.846435 2.790988 2.771041 7.708133 9.008807 6.759330 0.000000 1.874051 2.835443 2.836912 5.303540 6.509806 4.201372 2.924374 0.000000 4.660040 5.385146 5.386988 2.995321 3.928925 1.416982 5.409400 2.786027 0.000000 2.823228 4.088293 3.100421 5.395823 5.612396 3.721435 3.680828 1.404698 2.457833 0.000000 2.827277 3.102790 4.088451 4.268675 6.368051 3.766984 3.706862 1.403016 2.448070 2.470681 0.000000 4.130578 5.212690 4.485534 4.395486 4.223258 2.421024 4.889842 2.407297 1.424500 1.405903 2.832220 0.000000 4.142948 4.492144 5.224600 2.910844 5.186173 2.497364 4.917648 2.419935 1.423602 2.851820 1.409547 2.467128 0.000000 8.493873 9.041770 9.209862 2.430944 2.451938 2.479538 9.107751 6.624481 3.853880 6.197474 5.974517 4.863761 4.578584 0.000000 7.056878 7.525031 7.883078 1.266251 3.044158 1.385938 7.716279 5.206381 2.520105 4.965868 4.455810 3.751901 3.050616 1.547181 0.000000 8.943211 9.666086 9.407546 3.773677 1.267527 2.955954 9.634485 7.083721 4.340211 6.380184 6.697156 4.980751 5.381614 1.530560 2.662800 0.000000 10.398400 11.080817 10.817702 4.898841 2.427708 4.437030 11.139821 8.546065 5.814301 7.831239 8.133362 6.438141 6.802274 2.591244 3.964558 1.514733 0.000000 2.933391 4.410152 2.640764 6.438138 6.151610 4.606802 3.702407 2.175884 3.458926 1.094187 3.454153 2.187124 3.945504 7.046554 5.917448 7.056729 8.469496 0.000000 2.936784 2.639626 4.408431 4.725120 7.334171 4.673684 3.745059 2.172249 3.448400 3.453157 1.094617 3.926295 2.184070 6.702324 5.157159 7.558001 8.958745 4.342941 0.000000 4.992014 6.188309 5.078668 4.897598 3.645757 2.627993 5.677746 3.405896 2.186712 2.168849 3.928241 1.096073 3.458265 4.819665 4.011012 4.612862 6.007451 2.521227 5.022256 0.000000 5.009050 5.093872 6.200622 2.191803 5.406547 2.744114 5.719401 3.418885 2.178327 3.942715 2.181832 3.451531 1.091053 4.292750 2.761758 5.343777 6.673637 5.036396 2.533496 4.353421 0.000000 6.583636 7.442425 7.036135 3.223679 1.837518 1.038565 7.249649 4.741726 2.110570 3.971284 4.558356 2.567830 3.409662 2.515424 2.043838 2.429829 3.916860 4.675488 5.539527 2.318076 3.769893 0.000000 8.871810 9.469096 9.651747 2.864350 2.959137 3.002629 9.271626 7.020443 4.310327 6.602185 6.367601 5.290845 4.996861 1.111906 2.147827 2.135229 3.034722 7.440166 7.074557 5.232901 4.689995 3.021020 0.000000 9.163983 9.555651 9.942283 2.547685 3.304333 3.326534 9.859496 7.317893 4.612748 7.016748 6.530558 5.729944 5.125302 1.103289 2.144775 2.177903 2.674212 7.910429 7.144072 5.765531 4.648267 3.492011 1.762204 0.000000 2.376744 2.693226 3.499176 8.016244 9.730329 7.343879 1.033988 3.548980 5.999649 4.520154 4.030984 5.669125 5.295847 9.613037 8.175377 10.264759 11.768046 4.659821 3.786528 6.533219 5.954546 7.931337 9.753082 10.299193 0.000000 2.370491 3.462793 2.664674 8.557581 9.487409 7.413395 1.034128 3.602754 6.082322 4.086792 4.584676 5.361433 5.756817 9.801708 8.463762 10.211472 11.711114 3.826030 4.712044 6.011900 6.625435 7.795461 9.961026 10.605867 1.724761 0.000000 10.573846 11.135233 10.998508 4.949330 3.063080 4.751332 11.464456 8.744233 6.067162 8.114167 8.262634 6.762943 6.940524 2.957329 4.174263 2.152432 1.107860 8.785258 9.027844 6.418100 6.739829 4.361120 3.640777 2.703812 12.061545 12.070238 0.000000 10.825915 11.621833 11.099587 5.840572 2.568809 5.032233 11.563033 9.005784 6.354326 8.149139 8.745099 6.766828 7.473072 3.516633 4.802470 2.161614 1.100435 8.667483 9.637081 6.173842 7.470038 4.328089 3.880157 3.747981 12.259036 12.055650 1.795636 0.000000 11.043301 11.687938 11.568720 5.092005 3.230855 4.980131 11.672294 9.172694 6.394376 8.529854 8.661756 7.130570 7.287539 2.768939 4.296863 2.174063 1.105306 9.218480 9.435081 6.759112 7.043925 4.566451 2.872232 2.672271 12.252526 12.280367 1.775790 1.808989 0.000000 C10H12N2O4S 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 0 244.18299999999988 AuxInfo=1/0/N:17,12,13,10,11,14,16,9,8,15,7,6,5,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:29SO1O1O1O1NNC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6;s8;s8;s9s10;s9s11;;s4s6s14;s5s14;s16;s10;s11;s12;s13;s6;s14;s14;s7;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2467096 0.1469315 0.1365902 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= 8515 NPrTT= 43170 LenC2= 7084 LenP2D= 22702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1194.81212903992 -1194.24330787465 0.568821165277 -1194.97119894119 -0.727891066545 -1194.86563775287 0.105561188325 -1195.46582886870 -0.600191115832 -1195.45354996008 0.012278908618 -1195.46348284220 -0.009932882116 -1195.51270031431 -0.049217472110 -1195.51301855066 -0.000318236354 -1195.51326607974 -0.000247529073 -1195.51330785840 -0.000041778669 -1195.51331337196 -0.000005513556 -1195.51339359681 -0.000080224850 -1195.51339204685 0.000001549960 -1195.51339401105 -0.000001964202 -1195.51339394356 0.000000067491 -1195.51339402997 -0.000000086409 -1195.51339403575 -0.000000005777 -1195.51339403648 -0.000000000736 -1195.51339403654 -0.000000000058 -1195.51339403654 -0.000000000002 -1195.51339404 21 1.190811281263e+03 -5.330480100043e+03 1.683463256176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 4160749568 MDV= 3950408633 LenX= 3950408633 LenY= 3950367388 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388143. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 4.63D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 2.51D+02 3.85D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 6.16D-01 1.18D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 3.66D-04 1.97D-03. 69 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 9.59D-08 2.93D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 8.49D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.94D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.748 9.412 158.030 -2.878 -3.176 94.489 393.766 31.419 412.306 9.525 -17.817 180.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1106.200S 2017-06-13T12:04:50.000+02:00 -88.30748 -18.80357 -18.76557 -18.76539 -18.76064 -14.05529 -14.02937 -10.03897 -10.03227 -9.97951 -9.95901 -9.94948 -9.93880 -9.93606 -9.93414 -9.93337 -9.92412 -7.89824 -5.91789 -5.91682 -5.91528 -0.99943 -0.97888 -0.97340 -0.88292 -0.88250 -0.81684 -0.80463 -0.74929 -0.72042 -0.70627 -0.68861 -0.64131 -0.59391 -0.57755 -0.53877 -0.52968 -0.50754 -0.48363 -0.47576 -0.46560 -0.45613 -0.44781 -0.43600 -0.42865 -0.41778 -0.41345 -0.40492 -0.39571 -0.38874 -0.38441 -0.37821 -0.37434 -0.36205 -0.35078 -0.34064 -0.33283 -0.29496 -0.27235 -0.25363 -0.25206 -0.25136 -0.24226 -0.24039 -0.23605 -0.22716 -0.21809 -0.10784 -0.08762 -0.08020 -0.06232 -0.04272 -0.00681 0.00097 0.01100 0.05344 0.05844 0.07773 0.08149 0.08573 0.09533 0.09802 0.11133 0.12478 0.12800 0.13473 0.14297 0.14585 0.15384 0.16181 0.17113 0.18524 0.19482 0.21142 0.22468 0.23473 0.23952 0.24744 0.25791 0.26176 0.27050 0.27669 0.29200 0.30197 0.30569 0.31316 0.31809 0.33476 0.33919 0.34200 0.36023 0.36283 0.37336 0.37764 0.38425 0.39195 0.39565 0.40630 0.41088 0.42933 0.43270 0.44135 0.44958 0.45407 0.46623 0.47815 0.49197 0.51566 0.52961 0.54473 0.55125 0.56075 0.59052 0.59675 0.59900 0.61244 0.62048 0.63057 0.64196 0.69113 0.69852 0.70688 0.71236 0.73712 0.76670 0.77834 0.78818 0.79494 0.80583 0.81665 0.83510 0.85346 0.86180 0.88350 0.90630 0.91885 0.92988 0.93601 0.94944 0.95349 0.97626 0.98513 0.99237 1.03023 1.03452 1.05215 1.06797 1.08322 1.11997 1.17079 1.19570 1.23927 1.27808 1.30607 1.35642 1.39132 1.40453 1.45196 1.52863 1.60010 1.68980 5.03877 5.05598 5.09957 7.35760 22.26580 22.35640 22.44202 22.52579 22.55222 22.58090 22.60279 22.60692 22.69332 22.75513 31.38201 31.49724 41.43195 41.44116 41.47620 41.53702 191.59810 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 S O O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.944166 -0.540770 -0.544869 -0.248651 -0.250726 -0.462374 -0.716772 -0.061823 0.499999 -0.206649 -0.227726 -0.427686 -0.324800 -0.622340 0.186346 0.287709 -0.760250 0.282449 0.281513 0.248204 0.317343 0.366598 0.277110 0.272057 0.331794 0.334685 0.254105 0.265281 0.246077 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 S O O O O N N C C C C C C C C C C 0.944166 -0.540770 -0.544869 -0.248651 -0.250726 -0.095776 -0.050292 -0.061823 0.499999 0.075799 0.053787 -0.179482 -0.007457 -0.073173 0.186346 0.287709 0.005214 0.00000 2.92467450e+00 -3.68655573e-01 1.26576558e+00 2.60747727e+02 9.41167297e+00 1.58029650e+02 -2.87829845e+00 -3.17564168e+00 9.44885865e+01 -7.4171 -3.4042 -0.0020 -0.0016 0.0003 3.5745 20.1828 29.1402 50.3439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1568 29.1051 50.3322 63.8200 70.2142 81.5591 108.2140 122.2135 133.3349 143.9543 175.3017 203.0892 243.7662 267.8234 293.6645 298.6080 325.4655 362.8488 378.0222 397.9323 415.6482 425.7564 449.3354 473.4534 533.8666 544.8861 575.4412 600.3656 618.5754 701.5412 738.4663 794.7997 808.0644 816.9222 828.3723 836.8245 870.0969 880.3847 907.2510 915.0634 932.5966 970.1024 979.7978 989.7862 1000.0570 1026.9742 1056.4196 1070.7463 1123.0465 1166.0960 1182.8081 1184.1013 1214.2200 1278.1636 1297.5670 1315.0535 1376.1992 1382.9374 1409.5992 1412.3700 1439.8251 1451.9144 1478.4687 1533.3793 1548.0294 1596.0159 1598.4262 1608.0641 1648.8564 2972.5886 2983.8082 3066.8546 3075.1541 3129.3015 3136.6285 3158.5959 3167.4590 3196.5517 3255.2634 3361.7508 3529.5248 5.5917 4.0130 3.0984 4.2325 6.5171 3.3709 1.5859 6.0900 2.7382 1.5846 9.0486 5.7926 5.9312 2.5930 5.3763 6.1172 8.3945 5.1469 5.7484 4.6487 2.9835 9.1592 2.5104 4.0581 3.2501 3.9203 3.7300 4.6709 7.0499 5.3555 3.3790 3.1246 2.4673 1.9044 2.9868 1.7363 1.4300 2.6132 4.0679 1.2667 3.8777 1.3816 1.9303 4.8788 1.3353 1.8469 2.4011 1.4850 1.3100 1.9437 1.4253 1.1303 3.7627 2.1019 1.4613 1.8608 1.2469 5.1520 3.8520 1.1192 1.0752 1.0576 2.4758 1.0863 2.4710 6.3236 5.6882 7.2515 2.9848 1.0673 1.0392 1.0946 1.0906 1.1004 1.0899 1.0912 1.0958 1.0952 1.0817 1.0414 1.0999 0.0013 0.0020 0.0046 0.0102 0.0189 0.0132 0.0109 0.0536 0.0287 0.0193 0.1638 0.1408 0.2077 0.1096 0.2732 0.3214 0.5239 0.3993 0.4840 0.4337 0.3037 0.9782 0.2986 0.5359 0.5458 0.6858 0.7277 0.9919 1.5893 1.5529 1.0857 1.1630 0.9492 0.7488 1.2076 0.7164 0.6378 1.1934 1.9728 0.6249 1.9871 0.7661 1.0918 2.8161 0.7868 1.1476 1.5788 1.0031 0.9734 1.5572 1.1749 0.9338 3.2685 2.0232 1.4496 1.8960 1.3913 5.8054 4.5095 1.3154 1.3133 1.3136 3.1885 1.5049 3.4888 9.4905 8.5626 11.0480 4.7811 5.5566 5.4512 6.0658 6.0763 6.3491 6.3180 6.4142 6.4776 6.5934 6.7533 6.9340 8.0729 0.4376 1.8161 3.8742 1.6055 2.5480 11.3778 34.8616 9.3689 2.1727 1.2128 1.0368 4.7980 23.1796 7.0626 9.7820 0.3745 27.9130 2.1158 3.6927 2.8636 0.1212 44.2373 2.4760 132.3705 65.4122 97.5181 10.9741 3.3858 0.9983 7.0984 0.4053 21.0668 224.8116 7.9698 15.9728 16.2634 35.2873 11.3156 61.6366 87.7031 5.9411 5.2133 12.3365 2.1395 2.0982 23.6290 47.0252 28.8169 9.6820 25.7150 2.2773 13.4007 105.1253 44.9209 51.2327 66.7739 92.5032 87.3525 36.2681 34.3948 28.2742 19.7038 52.8337 11.3972 694.8968 202.3889 19.5069 38.0204 151.6713 1.9648 0.6615 8.0197 4.7495 8.2651 5.7803 2.1879 4.8349 6.1371 447.8090 25.9213 23.2354 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.03 0.02 -0.12 -0.22 0.03 -0.09 0.17 0.00 -0.01 0.18 0.01 0.00 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