Gaussian 09 GINC-KIMIK2020 CBGUSER 000008086 EM64L-G09RevD.01 16-Apr-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 118.0697 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s4;s5;s5;s6;s7;s3;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16909.inp" -scrdir="/scratch/" chk=000008086.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 6 23 7 24 4 5 16 6 10 11 7 12 13 8 14 9 15 17 18 19 20 21 22 1.4273 0.9724 1.4273 0.9725 1.4565 1.4567 1.0189 1.5305 1.098 1.0978 1.5306 1.0979 1.0979 1.5233 1.0963 1.5234 1.0962 1.0959 1.0957 1.0936 1.0957 1.0957 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 1 1 1 4 4 8 2 2 2 5 5 9 6 6 6 17 17 18 7 7 7 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 5 16 16 6 10 11 10 11 11 7 12 13 12 13 13 4 8 14 8 14 14 5 9 15 9 15 15 17 18 19 18 19 19 20 21 22 21 22 22 107.5655 107.6333 110.9582 110.0599 109.2136 112.1179 110.6763 110.083 109.2261 108.3844 106.1505 112.1162 110.4003 110.521 109.0021 108.4249 106.1758 108.6917 107.6101 107.5255 113.1143 110.4742 109.2326 108.6905 107.6031 107.5578 113.1121 109.9013 109.7944 110.2371 110.9537 112.1306 106.522 108.0045 108.789 110.4932 110.8998 111.8583 106.5789 108.1177 108.7059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 24 5 5 5 16 16 16 4 4 4 16 16 16 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 4 4 4 14 14 14 2 2 2 5 5 5 15 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 8 14 5 9 15 6 10 11 6 10 11 7 12 13 7 12 13 1 8 14 1 8 14 1 8 14 2 9 15 2 9 15 2 9 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 59.7895 -177.3779 -59.8192 176.7929 -60.382 57.8492 178.2391 -59.5318 57.5034 -60.7615 61.4676 178.5028 178.236 -60.0205 57.1455 56.739 178.4825 -64.3515 -178.918 61.632 -61.1656 58.0309 -61.4191 175.7833 -57.2048 -176.6548 60.5476 -178.9258 61.635 -61.464 58.5338 -60.9054 175.9957 -56.6348 -176.074 60.827 53.176 -64.5816 173.5442 173.2462 55.4885 -66.3856 -63.2696 178.9728 57.0987 56.6671 -61.2884 177.173 176.7298 58.7744 -62.7643 -60.112 -178.0675 60.3938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3390 LenP2D= 11766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.09D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00292 0.00365 0.00421 0.00459 0.00901 0.00989 0.01331 0.02461 0.04286 0.04306 0.04410 0.04687 0.04945 0.05211 0.05557 0.05589 0.05598 0.05659 0.05775 0.05798 0.07482 0.07656 0.09179 0.09215 0.11789 0.12480 0.12882 0.15124 0.15658 0.15992 0.16004 0.16016 0.16092 0.16148 0.16628 0.16981 0.17275 0.19489 0.19850 0.21781 0.22338 0.23311 0.29337 0.29805 0.30204 0.30753 0.33851 0.33914 0.33941 0.33998 0.34071 0.34111 0.34144 0.34162 0.34189 0.34403 0.34547 0.35193 0.37342 0.37710 0.40777 0.41666 0.44650 0.52587 0.52897 RFO step: Lambda=-6.03483234D-08. 1 2 3 0.00164058 0.00000163 0.00000000 0.00000138 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.79654 1.87323 2.79513 1.87176 2.79386 2.79699 1.94612 2.92291 2.11227 2.09736 2.90914 2.09127 2.10763 2.89457 2.09988 2.90279 2.10741 2.08470 2.08855 2.08810 2.09243 2.08923 2.08702 1.90262 1.89830 2.00792 1.93641 1.93549 1.94370 1.99057 1.87426 1.88887 1.89784 1.86522 1.93292 1.89471 1.98587 1.89685 1.88222 1.86858 1.91592 1.83623 1.92759 1.98163 1.88697 1.91553 1.82624 1.95460 1.90549 1.97071 1.89695 1.90728 1.91562 1.92588 1.93985 1.88686 1.88564 1.90878 1.95029 1.92045 1.91116 1.89358 1.89375 1.89353 1.03942 -3.10547 -1.03961 -2.98275 -0.84220 1.27246 2.95523 -1.18394 0.87926 -1.11312 1.03089 3.09409 -2.98294 -0.90178 1.17671 1.08495 -3.11708 -1.03859 -3.10888 1.12476 -1.00507 0.97302 -1.07653 3.07683 -1.04705 -3.09659 1.05677 -2.96321 1.18994 -0.92932 1.24011 -0.88993 -3.00918 -0.77985 -2.90988 1.25404 0.95173 -1.12592 3.03657 3.04708 0.96943 -1.15126 -1.12222 3.08332 0.96262 1.18095 -0.92378 -3.00354 -3.04607 1.13238 -0.94737 -0.93267 -3.03740 1.16603 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00020 0.00004 -0.00021 0.00002 -0.00001 0.00003 0.00005 0.00010 0.00006 0.00002 0.00004 0.00002 0.00002 0.00004 0.00006 -0.00001 0.00009 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00003 -0.00020 0.00000 -0.00009 -0.00003 0.00007 -0.00006 0.00002 -0.00004 0.00004 0.00014 0.00005 -0.00013 -0.00010 -0.00002 0.00005 0.00001 -0.00006 0.00018 -0.00002 -0.00011 0.00000 -0.00026 0.00006 0.00008 0.00025 0.00002 -0.00015 -0.00005 0.00003 -0.00008 0.00009 -0.00003 0.00004 -0.00028 0.00020 0.00004 0.00003 0.00024 -0.00023 0.00011 0.00006 0.00012 0.00100 0.00118 0.00107 0.00000 0.00005 0.00010 -0.00029 -0.00024 -0.00019 -0.00061 -0.00062 -0.00060 -0.00037 -0.00038 -0.00036 -0.00024 -0.00016 -0.00008 -0.00032 -0.00024 -0.00016 -0.00036 -0.00028 -0.00019 -0.00047 -0.00051 -0.00050 -0.00055 -0.00059 -0.00059 -0.00055 -0.00059 -0.00059 0.00001 -0.00008 -0.00011 -0.00003 -0.00012 -0.00015 -0.00018 -0.00027 -0.00029 -0.00199 -0.00198 -0.00184 -0.00211 -0.00210 -0.00197 -0.00201 -0.00201 -0.00187 0.00004 0.00000 0.00012 0.00000 0.00002 0.00011 0.00001 0.00000 -0.00005 -0.00001 -0.00011 -0.00003 -0.00002 0.00001 -0.00005 -0.00010 -0.00001 -0.00001 -0.00005 0.00002 -0.00006 0.00002 0.00006 -0.00007 -0.00007 -0.00009 -0.00002 0.00005 -0.00008 -0.00004 -0.00003 0.00008 0.00004 0.00003 -0.00015 -0.00009 0.00022 -0.00004 -0.00008 0.00013 -0.00001 0.00004 -0.00016 0.00011 -0.00001 0.00003 0.00005 0.00012 0.00003 -0.00007 -0.00002 -0.00009 -0.00004 -0.00009 0.00004 0.00003 0.00002 0.00004 -0.00004 0.00020 0.00002 0.00005 -0.00011 -0.00012 -0.00002 0.00013 0.00011 0.00130 0.00132 0.00129 -0.00004 -0.00003 -0.00003 -0.00007 -0.00005 -0.00006 -0.00122 -0.00141 -0.00117 -0.00116 -0.00134 -0.00111 0.00057 0.00046 0.00037 0.00062 0.00051 0.00041 0.00052 0.00040 0.00031 -0.00032 -0.00045 -0.00027 -0.00010 -0.00023 -0.00005 -0.00019 -0.00032 -0.00014 -0.00035 -0.00030 -0.00032 -0.00027 -0.00023 -0.00025 -0.00020 -0.00016 -0.00017 -0.00011 -0.00028 -0.00026 -0.00002 -0.00019 -0.00017 -0.00016 -0.00033 -0.00031 -0.00016 0.00004 -0.00009 0.00003 0.00000 0.00014 0.00006 0.00010 0.00002 0.00002 -0.00008 0.00000 0.00000 0.00005 0.00001 -0.00010 0.00008 0.00000 -0.00004 0.00003 -0.00002 0.00003 0.00000 -0.00009 -0.00004 -0.00028 -0.00002 -0.00005 -0.00011 0.00003 -0.00009 0.00010 0.00000 0.00007 -0.00001 -0.00004 0.00009 -0.00013 -0.00009 0.00018 -0.00001 -0.00001 0.00003 0.00009 -0.00012 0.00003 -0.00021 0.00017 0.00010 0.00018 0.00000 -0.00024 -0.00009 -0.00005 -0.00004 0.00011 0.00000 0.00008 -0.00032 0.00039 0.00006 0.00009 0.00013 -0.00035 0.00009 0.00019 0.00023 0.00231 0.00249 0.00237 -0.00004 0.00003 0.00007 -0.00036 -0.00029 -0.00025 -0.00183 -0.00203 -0.00177 -0.00153 -0.00172 -0.00147 0.00033 0.00030 0.00029 0.00030 0.00027 0.00026 0.00016 0.00013 0.00011 -0.00079 -0.00096 -0.00077 -0.00065 -0.00083 -0.00064 -0.00074 -0.00092 -0.00073 -0.00034 -0.00039 -0.00043 -0.00031 -0.00035 -0.00039 -0.00038 -0.00043 -0.00047 -0.00210 -0.00226 -0.00211 -0.00213 -0.00229 -0.00213 -0.00217 -0.00234 -0.00218 2.79638 1.87327 2.79504 1.87179 2.79387 2.79713 1.94618 2.92301 2.11228 2.09737 2.90907 2.09127 2.10763 2.89463 2.09989 2.90269 2.10749 2.08470 2.08851 2.08813 2.09241 2.08926 2.08702 1.90253 1.89826 2.00764 1.93639 1.93544 1.94359 1.99060 1.87417 1.88897 1.89784 1.86530 1.93291 1.89467 1.98597 1.89671 1.88213 1.86875 1.91591 1.83621 1.92762 1.98172 1.88685 1.91556 1.82602 1.95477 1.90560 1.97090 1.89695 1.90704 1.91553 1.92583 1.93981 1.88697 1.88563 1.90886 1.94997 1.92084 1.91122 1.89367 1.89388 1.89318 1.03951 -3.10528 -1.03939 -2.98045 -0.83971 1.27482 2.95519 -1.18392 0.87933 -1.11349 1.03059 3.09384 -2.98477 -0.90380 1.17494 1.08342 -3.11880 -1.04005 -3.10855 1.12506 -1.00478 0.97332 -1.07627 3.07708 -1.04689 -3.09647 1.05688 -2.96399 1.18898 -0.93009 1.23946 -0.89076 -3.00982 -0.78059 -2.91080 1.25331 0.95139 -1.12631 3.03614 3.04678 0.96908 -1.15165 -1.12260 3.08289 0.96216 1.17886 -0.92604 -3.00564 -3.04819 1.13009 -0.94950 -0.93484 -3.03974 1.16385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.006315 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.192918e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 6 23 7 24 4 5 16 6 10 11 7 12 13 8 14 9 15 17 18 19 20 21 22 1.4799 0.9913 1.4791 0.9905 1.4784 1.4801 1.0298 1.5467 1.1178 1.1099 1.5395 1.1067 1.1153 1.5317 1.1112 1.5361 1.1152 1.1032 1.1052 1.105 1.1073 1.1056 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 1 1 1 4 4 8 2 2 2 5 5 9 6 6 6 17 17 18 7 7 7 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 5 16 16 6 10 11 10 11 11 7 12 13 12 13 13 4 8 14 8 14 14 5 9 15 9 15 15 17 18 19 18 19 19 20 21 22 21 22 22 109.0121 108.7648 115.0453 110.9484 110.8953 111.3656 114.0512 107.3872 108.2241 108.7379 106.8694 110.7482 108.5587 113.7822 108.6814 107.8435 107.0615 109.7741 105.208 110.443 113.539 108.1155 109.752 104.6357 111.9901 109.1767 112.9136 108.687 109.2793 109.7571 110.3449 111.1451 108.1092 108.039 109.3653 111.7435 110.0336 109.5014 108.4943 108.5041 108.4913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 24 5 5 5 16 16 16 4 4 4 16 16 16 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 4 4 4 14 14 14 2 2 2 5 5 5 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 8 14 5 9 15 6 10 11 6 10 11 7 12 13 7 12 13 1 8 14 1 8 14 1 8 14 2 9 15 2 9 15 2 9 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 59.5541 -177.9302 -59.5655 -170.8991 -48.2543 72.9065 169.3224 -67.835 50.3779 -63.7772 59.0655 177.2783 -170.9097 -51.668 67.4208 62.1629 -178.5955 -59.5067 -178.1257 64.4437 -57.5862 55.7497 -61.6809 176.2892 -59.9913 -177.4218 60.5482 -169.7793 68.1786 -53.2459 71.053 -50.9891 -172.4136 -44.682 -166.7241 71.8514 54.5299 -64.5106 173.9827 174.585 55.5445 -65.9622 -64.2986 176.661 55.1542 67.6637 -52.9288 -172.0899 -174.5267 64.8808 -54.2802 -53.4379 -174.0304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 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-0.14245 0.05599 0.08010 -0.07643 0.18440 -0.38014 0.27738 -0.10374 -0.11269 -0.04115 0.28135 0.13298 -0.03794 -0.51794 0.17220 0.04178 -0.02950 -0.03571 0.00196 -0.03816 -0.03696 0.00664 0.02005 0.00092 -0.00653 -0.03257 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13230 0.85952 0.94309 0.90694 1.15375 1.14454 1.16595 0.41391 0.34298 0.37041 1.13228 0.85954 0.94118 0.90627 0.97448 1.14185 1.35103 0.19532 0.40590 0.53069 1.15933 0.83097 0.83483 0.76228 0.90646 1.01626 1.13861 0.08549 0.23999 0.31416 1.17430 0.81417 0.73649 0.60552 0.83406 0.87697 0.94558 0.04012 0.13796 0.23045 1.17427 0.81419 0.73457 0.60653 0.82570 0.87760 0.95723 0.01454 0.11579 0.26670 1.17440 0.81410 0.74544 0.52312 0.78378 0.84085 0.94043 0.03552 0.02679 0.17006 1.17440 0.81410 0.74732 0.51781 0.79640 0.83957 0.92834 0.04284 0.09933 0.11870 1.17420 0.81431 0.72840 0.67481 0.93028 0.91168 0.89205 0.23311 0.19069 0.16892 1.17423 0.81431 0.73064 0.65953 0.92041 0.91523 0.89314 0.22058 0.20950 0.15371 0.51867 0.27356 0.52164 0.27741 0.51731 0.25740 0.52082 0.26619 0.52339 0.27232 0.52654 0.29634 0.51321 0.24106 0.51121 0.24310 0.51217 0.26340 0.51428 0.28073 0.51617 0.29037 0.51151 0.25830 0.51095 0.25430 0.50072 0.16263 0.49914 0.15910 -1.3500 1.3933 -0.0066 1.9401 -62.7027 -57.4425 -54.1029 -6.2010 -4.5057 4.7718 -4.6200 0.6402 3.9798 -6.2010 -4.5057 4.7718 -80.4166 -6.5908 -3.5792 13.1859 29.0923 -4.8921 8.6599 -6.0002 -4.0238 3.3220 -2225.9351 -292.6883 -194.2119 -57.5660 -88.9369 -6.8704 4.5502 -25.3270 3.1912 -429.7998 -373.9635 -77.9778 37.9310 -14.6514 -11.0736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s4;s5;s5;s6;s7;s3;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.349460 0.000000 3.788837 3.715408 0.000000 2.476123 4.884679 1.478447 0.000000 4.962234 2.389225 1.480104 2.495846 0.000000 1.479868 6.187171 2.498886 1.546739 3.845805 0.000000 6.234499 1.479120 2.484961 3.834623 1.539453 4.954862 0.000000 2.392802 6.695804 3.077964 2.575079 4.506052 1.531743 5.413879 0.000000 6.527919 2.499782 3.089868 4.375215 2.563373 5.223814 1.536092 5.826157 0.000000 2.673521 5.176532 2.186826 1.117763 2.892015 2.173284 4.328454 2.823993 5.152149 0.000000 2.712723 4.940973 2.097214 1.109873 2.654412 2.174202 4.037670 3.514392 4.395060 1.789196 0.000000 4.991517 2.704646 2.111406 2.682238 1.106652 4.062384 2.164709 5.032755 2.728288 3.166324 2.360716 0.000000 5.308535 2.469691 2.183119 2.884054 1.115309 4.338135 2.160104 4.851343 3.492815 2.842368 3.128628 1.786855 0.000000 2.138576 6.259907 2.713180 2.167029 4.043848 1.111206 4.937092 2.175190 4.871285 3.083213 2.487078 4.151678 4.770252 0.000000 6.429046 2.124880 2.672752 4.114104 2.171099 5.063258 1.115191 5.198698 2.175874 4.525164 4.580980 3.078732 2.560341 5.106292 0.000000 4.110642 3.978218 1.029843 2.082090 2.082928 2.753978 2.725802 2.775710 3.487354 2.501531 2.971007 2.980397 2.499549 3.081474 2.472986 0.000000 2.579483 7.732380 4.090745 3.518877 5.547116 2.169246 6.405299 1.103173 6.674059 3.792268 4.327370 6.012460 5.942427 2.535572 6.174080 3.814059 0.000000 2.673724 6.845896 3.420070 2.800296 4.686453 2.178274 5.703993 1.105214 6.368102 2.594058 3.799789 5.278567 4.775235 3.095565 5.440452 3.015803 1.787859 0.000000 3.377018 6.210989 2.829001 2.893958 4.241573 2.188221 4.865251 1.104976 5.239111 3.283824 3.891330 4.926279 4.661242 2.498249 4.486764 2.269061 1.786872 1.803432 0.000000 7.521587 2.849094 4.044053 5.400971 3.528778 6.166037 2.201318 6.621793 1.107269 6.156621 5.486783 3.780735 4.340476 5.766436 2.496573 4.260336 7.429650 7.179511 5.910107 0.000000 6.719518 2.708657 3.570247 4.625311 2.856626 5.559072 2.178401 6.398031 1.105575 5.416289 4.373100 2.574966 3.772204 5.165191 3.094198 4.196580 7.234631 6.945155 5.957027 1.795822 0.000000 5.838346 3.440657 2.723305 3.933272 2.764337 4.497272 2.170703 5.077540 1.104404 4.850915 4.029409 2.972475 3.819535 3.999881 2.548567 3.105435 5.826141 5.758047 4.479676 1.794983 1.793464 0.000000 0.991270 7.357264 4.011384 2.650484 5.005857 2.031845 6.322511 3.269882 6.517309 2.944229 2.460253 4.814357 5.401017 2.402902 6.680976 4.545934 3.495843 3.588818 4.157731 7.556231 6.544308 5.875359 0.000000 8.178795 0.990493 4.475912 5.736305 3.261685 6.954658 2.027670 7.412343 2.600050 6.098265 5.796224 3.548636 3.436032 6.928971 2.468093 4.670686 8.416468 7.624222 6.830212 2.550777 2.827896 3.647259 8.192188 0.000000 3.8439909 0.5363031 0.5252161 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3379 LenP2D= 11690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.60D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -441.966684875540 -442.030711174177 -0.064026298636 -442.219187424986 -0.188476250809 -442.225324360493 -0.006136935507 -442.227934479316 -0.002610118823 -442.227993406803 -0.000058927487 -442.227997113616 -0.000003706813 -442.227976297174 0.000020816443 -442.227976389607 -0.000000092433 -442.227976419316 -0.000000029709 -442.227976434307 -0.000000014991 -442.227976435494 -0.000000001187 -442.227976435518 -0.000000000023 -442.227976435508 0.000000000009 -442.227976436 14 4.406984583971e+02 -1.996880145516e+03 6.322793805733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27410998. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31147170e-01 5.48173245e-01 -2.59650549e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027631080 -0.010340880 0.011755410 -0.007246891 -0.034758245 0.005381639 -0.003870829 0.006169580 -0.011761813 0.004060251 0.006361503 -0.001439275 -0.013553646 -0.002473379 0.002043115 -0.011810935 0.012366829 0.004832806 0.009283234 0.012399246 -0.012058655 0.004705532 -0.000922829 0.001684913 0.004853988 0.007866496 -0.003208747 0.006928191 -0.009072041 0.009671758 -0.004091460 -0.002757683 -0.007362448 -0.000606382 -0.000907042 -0.006203436 -0.003154851 -0.009934277 0.010059235 -0.008703045 0.008065100 -0.006592735 0.007737690 0.009520344 0.009044639 0.002013177 0.008174098 0.006345162 0.004148759 0.002888373 -0.002371964 -0.000838721 -0.004928759 0.005266015 -0.004948666 0.004989348 -0.000824421 -0.006546163 0.005514860 0.002381346 0.001606252 -0.004791684 -0.003994747 0.005333214 0.003719804 -0.002010317 0.001949807 -0.011852062 -0.012365614 -0.014879588 0.004703301 0.001728133 0.034758245 0.008731593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.239522509643 -442.239542235176 -0.000019725533 -442.239542239596 -0.000000004420 -442.239542305771 -0.000000066175 -442.239542312098 -0.000000006327 -442.239542312822 -0.000000000724 -442.239542312837 -0.000000000015 -442.239542312834 0.000000000003 -442.239542313 8 4.400545388056e+02 -1.982201738343e+03 6.254359585402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27409491. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 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 O O O O O O O O O O O O O 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 -18.754854 -18.753985 -13.984710 -9.950370 -9.947428 -9.920014 -9.916012 -9.884062 -9.882785 -0.921766 -0.920299 -0.824090 -0.703915 -0.675833 -0.624199 -0.590882 -0.529605 -0.521426 -0.458667 -0.451179 -0.436961 -0.409801 -0.393840 -0.372937 -0.368753 -0.359302 -0.339910 -0.333949 -0.323384 -0.311362 -0.310286 -0.305567 -0.275454 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13239 0.85946 0.94660 0.92262 1.11490 1.16921 1.14408 0.41564 0.38640 0.36174 1.13237 0.85947 0.94547 0.92040 0.95802 1.12858 1.34486 0.20753 0.42319 0.54040 1.15935 0.83103 0.83090 0.76373 0.89503 1.04115 1.10877 0.10046 0.30060 0.29208 1.17436 0.81423 0.73492 0.61617 0.82294 0.87297 0.92908 0.04906 0.13893 0.22750 1.17434 0.81423 0.73479 0.61707 0.80494 0.87311 0.95288 0.01775 0.11439 0.26295 1.17450 0.81409 0.74521 0.54057 0.76474 0.84275 0.91654 0.02900 0.04791 0.16508 1.17450 0.81408 0.74682 0.53239 0.77143 0.84068 0.91139 0.04235 0.09597 0.12281 1.17423 0.81433 0.72801 0.67789 0.92144 0.90985 0.88500 0.22066 0.19809 0.16462 1.17425 0.81436 0.72750 0.67684 0.92618 0.91030 0.87748 0.24156 0.20516 0.14640 0.51041 0.28397 0.51625 0.28599 0.51446 0.27380 0.51173 0.26619 0.51579 0.28467 0.51737 0.30694 0.50676 0.24419 0.50818 0.24902 0.50826 0.26934 0.50993 0.29108 0.51083 0.28673 0.50776 0.27021 0.50454 0.24773 0.49155 0.17568 0.49006 0.17059 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 O O N C C C C C C H H H H H H H H H H H H H H H -0.453047 -0.460298 -0.323087 -0.380153 -0.366448 -0.040392 -0.052412 -0.694120 -0.700032 0.205617 0.197755 0.211740 0.222083 0.199549 0.175686 0.249052 0.242792 0.222403 0.198994 0.202438 0.222027 0.247730 0.332769 0.339353 0.00000 -6.04924520e-01 5.12415511e-01 -2.41013457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5376 1.3024 -0.6126 2.1061 -63.6125 -57.3434 -53.9741 -6.2650 -1.0097 4.3995 -5.3025 0.9666 4.3359 -6.2650 -1.0097 4.3995 -87.4143 -7.4212 -8.2898 11.6025 25.7505 -11.9851 12.8292 -6.3719 -4.5613 1.8026 -2264.7204 -286.9987 -220.8771 -74.2994 -20.9673 -18.2072 5.9066 -17.6518 9.1607 -430.9293 -396.4640 -80.0601 39.8684 -10.1421 -18.3364 0 -442.2395423 7.566E-9 2.069E-5 -3.9422713,0.7186597,3.2236115,-4.6578585,-0.750682,3.2709021 C01 [X(C6H15N1O2)] -0.6049245 0.5124155 -0.2410135 @ 0.000008602 0.000023780 0.000020898 0.000017844 -0.000043104 0.000035865 0.000031104 0.000038721 -0.000037044 0.000009472 -0.000048357 0.000018723 -0.000040021 -0.000074089 0.000021682 -0.000003956 0.000022258 -0.000004015 -0.000001310 0.000023811 -0.000033553 0.000024166 0.000000919 0.000028836 -0.000025128 -0.000014561 0.000044773 -0.000005294 0.000003365 -0.000001554 -0.000003378 0.000008245 -0.000006648 -0.000004112 0.000022925 -0.000017557 -0.000001833 -0.000002263 -0.000006804 -0.000002958 0.000000076 0.000003492 0.000012378 0.000001231 0.000006663 -0.000009230 0.000021870 0.000004312 -0.000006396 0.000006739 -0.000003849 -0.000009464 0.000003249 -0.000013180 -0.000009070 0.000010079 0.000000102 0.000002537 -0.000022474 0.000014656 0.000021597 0.000008747 -0.000024575 0.000004381 -0.000001139 -0.000011020 -0.000009662 0.000012027 -0.000012632 -0.000000270 -0.000002052 -0.000027571 118.0697 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s4;s5;s5;s6;s7;s3;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000008086 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s4;s5;s5;s6;s7;s3;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18520.inp" -scrdir="/scratch/" chk=000008086-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000131 0.000034 0.045705 0.018759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.712791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 474.4716652006 120 276 120 37 37 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 24 24 24 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 0 118.0697 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s4;s5;s5;s6;s7;s3;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.349460 0.000000 3.788837 3.715409 0.000000 2.476124 4.884679 1.478447 0.000000 4.962234 2.389225 1.480105 2.495845 0.000000 1.479868 6.187172 2.498886 1.546740 3.845805 0.000000 6.234499 1.479121 2.484961 3.834623 1.539453 4.954861 0.000000 2.392802 6.695804 3.077963 2.575079 4.506052 1.531743 5.413878 0.000000 6.527919 2.499782 3.089868 4.375215 2.563374 5.223815 1.536092 5.826157 0.000000 2.673521 5.176533 2.186826 1.117763 2.892015 2.173284 4.328454 2.823994 5.152150 0.000000 2.712723 4.940973 2.097214 1.109873 2.654412 2.174202 4.037669 3.514392 4.395060 1.789196 0.000000 4.991518 2.704646 2.111406 2.682238 1.106652 4.062384 2.164709 5.032755 2.728287 3.166324 2.360716 0.000000 5.308535 2.469691 2.183119 2.884054 1.115308 4.338135 2.160104 4.851343 3.492815 2.842368 3.128628 1.786856 0.000000 2.138576 6.259907 2.713181 2.167030 4.043849 1.111206 4.937092 2.175190 4.871286 3.083213 2.487078 4.151679 4.770253 0.000000 6.429045 2.124880 2.672751 4.114103 2.171098 5.063258 1.115190 5.198698 2.175874 4.525164 4.580979 3.078731 2.560340 5.106291 0.000000 4.110642 3.978219 1.029843 2.082090 2.082928 2.753978 2.725802 2.775710 3.487355 2.501532 2.971007 2.980398 2.499549 3.081475 2.472985 0.000000 2.579483 7.732381 4.090745 3.518877 5.547116 2.169246 6.405299 1.103174 6.674059 3.792268 4.327370 6.012460 5.942427 2.535572 6.174079 3.814058 0.000000 2.673724 6.845897 3.420070 2.800296 4.686454 2.178275 5.703993 1.105214 6.368103 2.594059 3.799789 5.278568 4.775236 3.095565 5.440453 3.015803 1.787859 0.000000 3.377017 6.210990 2.829001 2.893957 4.241573 2.188221 4.865251 1.104975 5.239112 3.283824 3.891329 4.926279 4.661242 2.498249 4.486764 2.269060 1.786872 1.803432 0.000000 7.521588 2.849094 4.044053 5.400971 3.528778 6.166037 2.201318 6.621793 1.107269 6.156621 5.486783 3.780734 4.340477 5.766437 2.496573 4.260336 7.429651 7.179512 5.910108 0.000000 6.719518 2.708656 3.570247 4.625311 2.856626 5.559072 2.178401 6.398031 1.105575 5.416289 4.373100 2.574965 3.772203 5.165191 3.094198 4.196581 7.234631 6.945155 5.957028 1.795823 0.000000 5.838346 3.440657 2.723305 3.933271 2.764338 4.497272 2.170703 5.077540 1.104405 4.850915 4.029409 2.972475 3.819535 3.999881 2.548567 3.105435 5.826142 5.758047 4.479677 1.794983 1.793464 0.000000 0.991270 7.357264 4.011384 2.650484 5.005857 2.031845 6.322510 3.269882 6.517309 2.944229 2.460253 4.814357 5.401017 2.402902 6.680976 4.545934 3.495843 3.588817 4.157731 7.556232 6.544308 5.875359 0.000000 8.178796 0.990494 4.475912 5.736305 3.261686 6.954658 2.027670 7.412343 2.600050 6.098266 5.796224 3.548636 3.436033 6.928971 2.468094 4.670687 8.416469 7.624223 6.830213 2.550777 2.827895 3.647259 8.192189 0.000000 C6H15NO2 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 0 118.0697 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s4;s4;s5;s5;s6;s7;s3;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.8439903 0.5363031 0.5252161 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= 3570 NPrTT= 17625 LenC2= 3379 LenP2D= 11690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.60D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -441.993490361622 -442.048248968402 -0.054758606780 -442.227935867085 -0.179686898683 -442.236430256123 -0.008494389038 -442.239416948927 -0.002986692804 -442.239512587801 -0.000095638874 -442.239516001449 -0.000003413648 -442.239531020122 -0.000015018674 -442.239531066091 -0.000000045969 -442.239531113311 -0.000000047221 -442.239531122201 -0.000000008890 -442.239531124181 -0.000000001979 -442.239531124194 -0.000000000013 -442.239531124203 -0.000000000009 -442.239531124 14 4.400546020172e+02 -1.982201754009e+03 6.254359556666e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27410415. IVT= 64162 IEndB= 64162 NGot= 2818572288 MDV= 2792150697 LenX= 2792150697 LenY= 2792135856 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= 7260 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27408282. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.09D-15 1.33D-09 XBig12= 7.31D+01 1.69D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.09D-15 1.33D-09 XBig12= 5.72D+00 3.67D-01. 72 vectors produced by pass 2 Test12= 4.09D-15 1.33D-09 XBig12= 7.42D-03 1.14D-02. 72 vectors produced by pass 3 Test12= 4.09D-15 1.33D-09 XBig12= 1.11D-06 1.22D-04. 27 vectors produced by pass 4 Test12= 4.09D-15 1.33D-09 XBig12= 3.64D-11 8.80D-07. 3 vectors produced by pass 5 Test12= 4.09D-15 1.33D-09 XBig12= 1.79D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 318 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.571 1.057 74.637 0.160 -1.898 69.957 131.730 1.634 119.212 -0.803 -4.093 109.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470.400S 2017-04-16T02:19:20.000+02:00 -18.75485 -18.75398 -13.98471 -9.95037 -9.94743 -9.92001 -9.91601 -9.88406 -9.88278 -0.92177 -0.92030 -0.82409 -0.70391 -0.67583 -0.62420 -0.59088 -0.52960 -0.52143 -0.45867 -0.45118 -0.43696 -0.40980 -0.39384 -0.37294 -0.36875 -0.35930 -0.33991 -0.33395 -0.32338 -0.31136 -0.31029 -0.30557 -0.27545 -0.26853 -0.21614 -0.21449 -0.17283 0.03766 0.04651 0.06451 0.09396 0.10506 0.11293 0.11595 0.12223 0.13561 0.13925 0.14673 0.16251 0.16693 0.16915 0.17370 0.18857 0.19822 0.20126 0.21226 0.22034 0.22793 0.23383 0.24573 0.27469 0.28463 0.28786 0.29151 0.32306 0.33074 0.34466 0.34996 0.36214 0.37092 0.39196 0.42007 0.42325 0.43789 0.46467 0.47514 0.50662 0.53278 0.61340 0.63758 0.67799 0.72054 0.75292 0.76470 0.79187 0.81882 0.85201 0.87742 0.89408 0.91427 0.92934 0.94548 0.97635 1.00523 1.02567 1.04246 1.04704 1.06239 1.08060 1.08671 1.10483 1.12201 1.16179 1.17430 1.20269 1.28626 1.29353 1.31988 1.53693 1.65856 1.67809 22.46299 22.51436 22.59750 22.62713 22.63755 22.64082 31.50811 41.49643 41.50189 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 O O N C C C C C C H H H H H H H H H H H H H H H -0.453046 -0.460289 -0.323104 -0.380113 -0.366454 -0.040382 -0.052454 -0.694116 -0.699946 0.205613 0.197739 0.211743 0.222092 0.199544 0.175691 0.249043 0.242793 0.222396 0.198989 0.202426 0.222010 0.247708 0.332765 0.339354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.120281 -0.120935 -0.074061 0.023239 0.067381 0.159161 0.123237 -0.029939 -0.027803 0.00000 5.99889278e-01 5.04964578e-01 2.67806109e-01 9.85713672e+01 1.05672074e+00 7.46371000e+01 1.60212591e-01 -1.89839271e+00 6.99567303e+01 -17.4930 -1.7237 -0.0009 -0.0006 0.0004 13.3101 41.5594 42.4887 82.9398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4814 41.9783 82.9071 120.5581 161.9114 219.9051 225.2364 251.1188 258.7605 289.6420 308.1263 359.1802 374.9171 426.1198 433.2049 475.6896 526.6469 703.4106 825.6052 837.6956 903.4447 913.7664 918.1505 939.1589 1013.9715 1055.4526 1067.9825 1073.6606 1087.6001 1104.9733 1146.4302 1168.1736 1197.9889 1242.5024 1249.9398 1256.7919 1284.2342 1308.1080 1329.8348 1363.7368 1374.5613 1381.8407 1397.6116 1404.6029 1449.2415 1463.3864 1466.7666 1473.1006 1476.4257 1483.9628 1489.5478 2884.3008 2908.3682 2917.5913 2964.5917 2974.4558 2988.2899 2991.8275 3028.2366 3068.9707 3086.9878 3089.5906 3097.1244 3431.0033 3553.0018 3565.6385 2.8549 4.1093 3.6612 2.3667 2.2163 1.3895 1.5016 1.8905 2.3106 1.0847 1.0916 2.9965 2.6570 2.4613 2.6406 2.3895 4.4085 1.2482 2.6972 2.6030 1.3308 2.2768 1.6583 1.7107 2.5612 2.0312 1.6469 1.6848 2.3008 1.4937 3.3435 2.2112 1.3397 1.2987 1.2534 1.2302 1.1775 1.2166 1.3149 1.3556 1.3041 1.3076 1.6435 1.4894 1.1703 1.0495 1.0712 1.0694 1.0763 1.0790 1.0726 1.0675 1.0707 1.0817 1.0834 1.0363 1.0363 1.0930 1.0920 1.0989 1.1000 1.0990 1.0990 1.0734 1.0660 1.0661 0.0028 0.0043 0.0148 0.0203 0.0342 0.0396 0.0449 0.0702 0.0912 0.0536 0.0611 0.2278 0.2200 0.2633 0.2920 0.3186 0.7204 0.3639 1.0832 1.0762 0.6400 1.1201 0.8237 0.8890 1.5515 1.3332 1.1067 1.1443 1.6035 1.0746 2.5891 1.7778 1.1328 1.1813 1.1538 1.1448 1.1442 1.2265 1.3700 1.4854 1.4518 1.4711 1.8915 1.7312 1.4482 1.3242 1.3579 1.3673 1.3823 1.4000 1.4021 5.2323 5.3360 5.4249 5.6103 5.4019 5.4521 5.7643 5.9000 6.0980 6.1760 6.1812 6.2113 7.4448 7.9283 7.9858 0.9332 0.3275 2.6534 3.2997 4.4098 5.2738 10.1468 5.6442 1.4265 145.7207 146.8607 15.3299 6.0337 3.1152 12.3090 4.5870 13.1339 94.1554 4.2508 5.2994 7.0227 30.1507 22.3459 15.3522 15.5176 13.4006 140.2861 0.3776 6.6941 28.2468 83.3192 5.5500 19.8159 34.2122 21.7164 3.1804 2.7075 1.3197 9.7147 0.8017 9.5016 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