Gaussian 09 GINC-KIMIK2029 CBGUSER 000019530 EM64L-G09RevD.01 27-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 151.38909999999998 0 1 AuxInfo=1/0/N:4,3,5,1,2/CRV:1.3,3.3/rA:9BrClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5899.inp" -scrdir="/scratch/" chk=000019530.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 000019530 1 2 3 4 5 6 7 8 9 79 35 12 12 12 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 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 1 2 3 3 3 4 4 5 3 5 4 6 7 5 8 9 1.9443 1.7127 1.4898 1.0928 1.0933 1.3359 1.088 1.0818 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 1 1 1 4 4 6 3 3 5 2 2 4 3 3 3 3 3 3 4 4 4 5 5 5 4 6 7 6 7 7 5 8 8 4 9 9 108.4865 106.9646 106.8245 111.1739 113.4342 109.653 123.1331 117.3887 119.4561 123.0315 112.5763 124.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 7 7 3 3 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 8 5 8 5 8 2 9 2 9 122.3377 -59.3882 -120.3117 57.9623 3.8128 -177.9132 179.3593 -0.8758 1.1194 -179.1157 estimate D2E/DX2|estimate D2E/DX2|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 40 100 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 9 9 9 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= 861 NPrTT= 3929 LenC2= 846 LenP2D= 3103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 3.33D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.01827 0.02924 0.03980 0.06538 0.07389 0.13733 0.15315 0.16076 0.16607 0.18531 0.19386 0.21954 0.22923 0.28133 0.34172 0.34552 0.34745 0.35373 0.36903 0.59086 RFO step: Lambda=-5.94787636D-07. 1 2 0.00095349 0.00000068 0.00000257 0.00000251 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.90608 3.41797 2.81687 2.07743 2.07733 2.55900 2.07057 2.06496 1.93211 1.79079 1.82286 1.97406 1.98825 1.93935 2.12214 2.05645 2.10460 2.13471 1.95857 2.18990 1.91756 -1.22464 -2.36704 0.77395 -0.13041 3.01058 3.12380 -0.02349 -0.01717 3.11872 0.00007 -0.00031 -0.00008 0.00003 0.00005 0.00014 0.00010 0.00010 0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00011 -0.00006 -0.00004 0.00011 0.00012 -0.00023 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00047 -0.00145 0.00029 0.00006 0.00006 0.00014 0.00014 0.00003 -0.00012 0.00062 0.00018 -0.00021 -0.00010 -0.00028 0.00100 -0.00020 -0.00080 0.00042 0.00026 -0.00068 -0.00023 -0.00021 0.00033 0.00035 -0.00031 -0.00029 0.00065 0.00080 0.00063 0.00078 0.00063 -0.00038 -0.00061 0.00000 0.00007 0.00010 0.00019 0.00023 0.00025 -0.00012 0.00007 -0.00021 -0.00009 0.00013 -0.00006 -0.00017 0.00023 0.00023 0.00077 -0.00100 -0.00156 -0.00133 -0.00168 -0.00145 -0.00176 -0.00153 -0.00071 0.00002 -0.00095 -0.00022 0.00016 -0.00183 -0.00032 0.00006 0.00013 0.00024 0.00033 0.00026 0.00012 0.00050 0.00025 -0.00041 -0.00018 -0.00014 0.00094 -0.00037 -0.00057 0.00066 0.00103 -0.00168 -0.00179 -0.00154 -0.00135 -0.00110 -0.00208 -0.00183 -0.00006 0.00082 -0.00032 0.00056 3.90624 3.41614 2.81655 2.07748 2.07747 2.55924 2.07090 2.06522 1.93223 1.79129 1.82311 1.97365 1.98807 1.93921 2.12307 2.05609 2.10402 2.13536 1.95960 2.18821 1.91576 -1.22618 -2.36839 0.77285 -0.13249 3.00875 3.12374 -0.02267 -0.01749 3.11929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000092 0.002263 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.602491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 4 5 3 5 4 6 7 5 8 9 2.067 1.8087 1.4906 1.0993 1.0993 1.3542 1.0957 1.0927 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 4 4 6 3 3 5 2 2 4 3 3 3 3 3 3 4 4 4 5 5 5 4 6 7 6 7 7 5 8 8 4 9 9 110.7015 102.6049 104.4419 113.1054 113.9186 111.1167 121.5894 117.8261 120.5844 122.3096 112.2179 125.4718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 6 6 7 7 3 3 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 5 8 5 8 2 9 2 109.8679 -70.1667 -135.6214 44.344 -7.4719 172.4934 178.9806 -1.3459 -0.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.38909999999998 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6.18703 8.71914 22.32446 22.54208 22.66528 217.60988 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 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 -100.71864 -9.96451 -9.96337 -9.93228 -9.19968 -7.02489 -7.01188 -7.01083 -0.83144 -0.78277 -0.70679 -0.61377 -0.53664 -0.45046 -0.44236 -0.40425 -0.36709 -0.35803 -0.33624 -0.28128 -0.25456 -0.24791 -0.23079 -0.06688 -0.02095 0.02514 0.03443 0.04117 0.05834 0.09648 0.13069 0.13700 0.16026 0.23260 0.23617 0.25516 0.28259 0.30425 0.31501 0.33723 0.37183 0.38469 0.41361 0.45398 0.46464 0.47626 0.53196 0.59476 0.64856 0.66870 0.71232 0.82170 0.89232 0.92703 1.04733 1.11790 1.22111 1.28411 5.85357 5.88095 5.88377 6.18703 8.71914 22.32446 22.54208 22.66528 217.60988 -0.00001 -0.00025 -0.00009 -0.00041 -0.00024 -0.00006 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0.03307 0.43736 -0.00662 0.06385 0.00604 0.09235 -0.00021 0.00348 -0.00192 -0.00176 -0.00585 0.00058 -0.00072 0.00242 0.00511 0.01865 0.00218 0.01443 -0.05535 0.01407 0.11499 0.01414 0.01627 -0.07776 -0.06120 0.04440 0.01984 -0.03110 -0.05406 -0.23277 0.18047 -0.38049 0.14339 -0.11636 -0.07640 -0.74827 0.15581 -0.03055 -0.07651 -1.19862 0.70057 -0.87708 -0.78506 2.38481 0.56121 -0.88406 -1.70678 0.19668 -0.77219 0.04160 2.15953 3.33849 0.03002 -0.14086 2.32020 0.41379 -0.38201 -0.69333 0.18471 0.42693 0.23364 0.67924 -3.67780 -1.93872 0.00535 -0.14342 0.15940 0.65847 0.39028 -0.00461 0.13219 0.10393 0.08756 0.00000 -0.00008 -0.00039 -0.00032 -0.00015 -0.00006 -0.00006 0.00005 0.01310 0.06103 -0.02310 0.12297 -0.04418 -0.14826 -0.04314 -0.18998 0.04490 0.01898 -0.05769 0.00312 -0.04896 0.10095 -0.06075 0.03201 -0.07723 -0.01259 -0.00432 0.00729 -0.01434 -0.00022 -0.06297 -0.02313 0.14025 -0.04878 -0.00518 0.04400 -0.05291 0.03818 -0.03217 0.02251 0.07819 -0.06016 0.07798 0.00137 0.01265 -0.02259 -0.07394 -0.17249 0.06140 -0.07205 -0.06068 0.21224 0.17965 0.18535 -1.33277 0.22324 -0.14374 0.53677 -0.00608 0.01070 0.02291 0.11724 0.00699 0.01728 0.01819 0.00228 0.00195 0.00002 0.00002 0.00393 0.00098 0.00051 0.00017 0.00059 0.00010 -0.00755 -0.01884 -0.00560 0.02091 -0.01989 -0.05314 -0.01716 -0.11132 -0.00653 -0.00541 -0.04976 -0.00466 -0.05689 0.16846 -0.10016 0.02541 -0.19091 -0.11097 -0.02043 0.36840 -0.23042 0.10710 -0.89137 -0.74116 2.21498 -0.07220 -0.06034 0.24625 -0.79952 0.59173 -0.93058 -0.34047 0.23541 -0.73896 0.26494 -0.20321 0.12115 0.13005 0.10187 -0.59417 0.06734 -0.16216 -0.14341 -0.02827 -1.26907 -0.91370 2.53055 0.29083 0.21565 -0.67464 -0.03881 -0.03696 -0.03260 -0.19828 -0.02349 -0.08054 -0.15508 0.02781 -0.00624 -0.00001 -0.00026 -0.00036 -0.00013 -0.00041 -0.00010 0.00001 0.00003 0.01565 0.06075 -0.02764 0.10842 -0.09921 0.08385 -0.14082 0.08838 -0.12251 -0.13251 -0.01865 -0.00919 -0.06393 -0.06789 0.02924 -0.01366 0.00730 0.04092 0.02322 0.01782 -0.01550 0.06275 -0.01873 -0.10359 -0.07459 -0.14307 -0.01919 -0.04002 0.02496 -0.10363 -0.02263 -0.02603 -0.00622 -0.00956 0.04687 -0.00538 0.03867 -0.00237 -0.04702 -0.18043 0.03396 0.01247 -0.05818 0.17783 0.03633 0.56653 0.36508 1.28554 0.37237 0.08992 -0.01271 0.01439 0.02106 0.07995 0.03084 0.01871 0.01212 -0.00918 0.00620 0.00006 0.00176 0.00377 -0.00042 0.00177 0.00048 -0.00009 0.00012 -0.02039 -0.01187 0.00433 0.03374 -0.03646 0.03724 -0.04195 0.01065 -0.08647 -0.11607 -0.02759 -0.02767 -0.08871 -0.13436 0.03578 -0.04948 -0.02071 -0.03103 0.42416 0.05352 -0.22231 0.41330 -0.70125 -1.53744 -0.93946 -1.47861 0.36569 -0.92313 -0.10818 -1.25216 0.79175 0.92425 -0.76149 0.26181 0.14276 0.17769 0.08910 -0.39216 -0.75736 -0.13476 -0.02775 0.00440 -0.18383 -0.26562 -1.25699 -1.39774 -1.00011 -2.18339 -1.11511 0.76373 0.00967 -0.05028 -0.02721 0.10529 -0.13911 -0.09609 -0.11465 0.11286 -0.02626 -0.00002 -0.00044 -0.00050 -0.00028 -0.00053 -0.00010 0.00000 -0.00001 0.03170 0.03410 -0.07143 -0.02120 0.16143 -0.10200 0.02924 0.05369 -0.03335 -0.23083 -0.01106 -0.01522 -0.00216 -0.01080 0.00166 -0.01629 -0.02055 -0.06103 -0.02640 0.00318 0.03392 0.03958 -0.06513 0.12729 0.02213 -0.01373 0.03433 -0.01292 -0.00846 0.07992 0.11600 0.08221 0.16249 0.07343 0.03618 0.02766 -0.05146 -0.06718 -0.06394 -0.14026 -0.02794 -0.00850 -0.05313 -0.03018 -0.49076 0.13977 -0.47956 0.06185 0.26548 -1.38863 -0.00808 0.01693 0.01863 0.05302 0.04283 0.03455 0.01258 -0.00652 0.00816 0.00019 0.00159 0.00252 0.00053 0.00519 -0.00032 0.00001 0.00042 -0.00974 -0.01287 0.00647 -0.00690 0.06589 -0.06096 -0.00122 -0.00994 0.00490 -0.16473 -0.01419 -0.02016 -0.01169 -0.05533 -0.00727 -0.03625 -0.07811 -0.34883 -0.26810 -0.00945 -0.01322 0.36757 -0.40514 0.79857 0.22249 -0.44533 1.40680 -0.58893 0.27363 -0.63435 1.75438 2.05695 1.25364 1.26378 0.68227 0.25617 -1.11836 -2.64982 -0.50098 -0.07890 -1.35198 -0.02851 1.05178 0.58093 0.80512 -0.25511 1.23126 -0.54360 0.11258 4.56887 -0.00587 -0.02164 0.05147 0.01228 -0.37983 -0.11217 -0.07060 0.05332 -0.07813 -0.00002 -0.00027 -0.00020 -0.00038 -0.00064 -0.00004 0.00000 0.00020 0.05085 0.00246 -0.04152 -0.07179 -0.17927 -0.01223 0.15986 -0.03240 0.05099 -0.14234 -0.00061 -0.11245 0.00782 0.00395 -0.00269 0.00561 0.00494 -0.04428 0.02235 -0.00738 0.02093 -0.11362 0.01204 -0.04475 -0.00496 0.06949 -0.05118 0.09705 0.11508 -0.16677 -0.07792 -0.01158 0.09428 0.01338 0.06475 0.03493 0.00329 -0.07497 -0.11435 -0.05773 -0.04754 -0.00680 -0.03498 0.37253 0.05957 0.07984 0.19729 0.19879 -1.46465 -0.33246 -0.00742 -0.01095 0.02578 0.06988 0.04899 0.02952 -0.00089 0.00032 0.01005 0.00017 0.00089 0.00140 0.00036 0.00471 -0.00041 0.00005 -0.00184 -0.00578 -0.00960 -0.01420 -0.03018 -0.05228 0.00277 0.04574 -0.03639 0.04422 -0.10877 -0.00741 -0.15572 -0.01018 0.01910 -0.00874 0.00148 -0.03585 -0.12534 0.17345 -0.02295 -0.01156 -0.53749 -0.08651 -0.75176 0.09710 1.25063 -0.10037 1.09719 1.11754 -1.87725 -0.49810 0.57037 0.92811 0.40924 0.75369 0.07484 -1.54414 -2.68033 -0.23638 -0.15175 -1.75727 -0.10999 0.25568 -0.90555 -0.46179 0.11022 -0.49762 -0.76272 4.04281 2.04022 0.03735 0.10892 -0.12303 -0.43613 -0.33059 -0.07078 -0.02827 0.03492 -0.07189 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21344 0.76612 1.17123 1.12777 1.36496 0.37520 0.33032 0.55220 0.02313 0.02085 0.02349 0.74382 1.22406 0.97385 1.01128 1.09014 0.91531 1.78772 1.79909 1.80210 0.22775 0.22761 0.22714 0.74117 0.87711 0.91794 0.60648 0.88027 0.92353 1.17433 0.81420 0.72630 0.83897 0.82927 0.84283 0.97799 0.12339 0.14673 0.30887 1.17441 0.81423 0.76015 0.38768 0.87844 0.82451 0.90555 -0.08216 0.18452 0.09254 1.17442 0.81417 0.76726 0.60061 0.83701 0.83826 0.93470 0.03363 0.24239 0.21720 0.51093 0.19025 0.51255 0.20173 0.51232 0.21988 0.51508 0.20979 -0.2130 1.8972 0.1705 1.9167 -53.1780 -45.3659 -44.3691 1.5835 -1.1145 1.5173 -5.5403 2.2717 3.2686 1.5835 -1.1145 1.5173 -28.8577 24.2430 -1.4476 -3.3790 8.8524 -0.5861 -9.2216 10.2781 -0.1186 -2.0359 -1345.6828 -144.5337 -81.0261 16.1838 -4.5359 20.7182 -2.0036 -10.0728 1.8925 -229.0624 -235.2993 -36.2469 -0.1811 -3.2670 9.3439 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:4,3,5,1,2/CRV:1.3,3.3/rA:9BrClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; 0.000000 5.406155 0.000000 2.067009 4.177483 0.000000 2.944970 2.779112 1.490625 0.000000 3.895379 1.808712 2.484044 1.354164 0.000000 2.544170 4.876488 1.099326 2.171773 3.308234 0.000000 2.571830 4.458866 1.099278 2.181533 2.653548 1.813194 0.000000 3.297614 2.937409 2.224256 1.095700 2.131716 2.545942 3.141832 0.000000 4.176201 2.441353 2.795150 2.178351 1.092731 3.701815 2.510918 3.137057 0.000000 10.5639361 0.6426900 0.6218063 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 861 NPrTT= 3929 LenC2= 846 LenP2D= 3073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 3.59D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -589.768183725968 -589.776478526286 -0.008294800318 -589.857147388517 -0.080668862232 -589.859497743368 -0.002350354851 -589.871224795509 -0.011727052141 -589.871385623403 -0.000160827894 -589.871400079463 -0.000014456060 -589.871400239721 -0.000000160258 -589.871400258171 -0.000000018450 -589.871400258390 -0.000000000219 -589.871400258405 -0.000000000015 -589.871400258402 0.000000000003 -589.871400258 12 5.794263673543e+02 -1.742055002745e+03 3.965263522038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3514676. IVT= 32839 IEndB= 32839 NGot= 939524096 MDV= 936895477 LenX= 936895477 LenY= 936890547 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.38137818e-02 7.46425854e-01 6.70765992e-02 1 2 3 4 5 6 7 8 9 35 17 6 6 6 1 1 1 1 0.025008509 -0.021038144 0.002212287 -0.041325692 -0.018190171 -0.011791747 -0.017720987 0.014015554 -0.001624197 0.007778590 0.004108996 -0.007316161 0.019809684 0.014457253 0.016972072 0.004107195 0.002972189 -0.003816875 -0.001897996 0.002907673 0.003598758 0.001483553 -0.003179465 -0.005440613 0.002757144 0.003946114 0.007206477 0.041325692 0.013562572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.879983423023 -589.880018746180 -0.000035323157 -589.880018612527 0.000000133653 -589.880019121569 -0.000000509042 -589.880019139765 -0.000000018196 -589.880019148314 -0.000000008549 -589.880019148793 -0.000000000478 -589.880019148844 -0.000000000052 -589.880019148851 -0.000000000006 -589.880019149 9 5.790644090301e+02 -1.731768521941e+03 3.915978449505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3514676. IVT= 32839 IEndB= 32839 NGot= 939524096 MDV= 936895477 LenX= 936895477 LenY= 936890547 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= 2278 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 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 -100.720688 -9.981389 -9.973748 -9.945571 -9.199535 -7.025251 -7.011925 -7.010961 -0.810660 -0.764319 -0.708757 -0.621211 -0.538868 -0.451548 -0.439957 -0.391593 -0.365043 -0.361196 -0.325349 -0.283037 -0.253256 -0.246650 -0.238658 -0.095172 -0.034703 -0.015465 0.035204 0.040933 0.054305 0.093267 0.121638 0.130493 0.155105 0.230373 0.233832 0.255592 0.274586 0.302982 0.315069 0.333090 0.370535 0.376870 0.421979 0.457353 0.461579 0.482358 0.508355 0.577446 0.649413 0.665164 0.710305 0.806311 0.884982 0.915100 1.045111 1.098033 1.196452 1.249845 5.799444 5.859607 5.879128 5.904938 8.680370 22.308312 22.521589 22.640631 217.563015 137.017013 15.957413 15.958744 15.956566 21.398124 20.479205 20.497332 20.498144 2.367364 1.314250 1.391495 1.647952 1.318371 1.406708 1.238343 1.313180 1.056758 1.494828 1.701627 2.357521 1.017052 0.722321 1.421893 1.416545 1.849287 2.172379 0.332730 0.370509 0.415788 0.959355 1.105727 1.023131 1.201407 1.327744 0.976314 1.288251 1.349388 1.249150 1.240933 1.253848 2.026731 1.643426 1.037294 1.046073 1.612860 1.433938 3.198647 2.597159 2.910075 3.241426 3.096802 2.944547 3.045540 3.358462 2.639963 2.852153 2.661270 2.788949 6.296940 15.884402 16.506792 13.827846 34.781610 57.390009 57.395111 57.391906 561.778996 5.790644090301D+02 PT154.700S 2017-04-27T10:37:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Cl C C C H H H H 0.031300 0.023648 -0.782883 0.060131 -0.459662 0.298813 0.285718 0.267799 0.275136 0.00000 -7.02525 -7.01193 -7.01096 -0.81066 -0.76432 -0.70876 -0.62121 -0.53887 -0.45155 -0.43996 -0.39159 -0.36504 -0.36120 -0.32535 -0.28304 -0.25326 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0.00141 0.00049 0.00424 -0.00020 0.00009 -0.00162 -0.00427 -0.00926 -0.01239 -0.03235 -0.06107 -0.01594 0.05988 -0.03460 0.00592 0.12643 -0.00363 -0.14037 -0.02041 0.01540 0.00122 0.00267 -0.07727 -0.12831 0.21398 -0.04580 -0.04504 -0.63711 0.09767 0.79301 0.13987 -0.10064 1.68490 0.56414 1.04217 -1.48688 -0.32795 0.56876 0.81688 0.14587 -0.98478 0.32332 -2.07983 2.16497 -0.34511 -0.24869 -1.71172 -0.34572 -0.28199 -0.81369 -0.54779 0.08996 -0.08883 1.04244 3.83716 2.01090 -0.35814 -0.08967 0.15116 -0.19769 -0.29915 -0.07725 -0.02863 0.03208 -0.06407 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21605 0.76599 1.16071 1.13314 1.34707 0.40157 0.37225 0.55670 0.02446 0.02132 0.02796 0.74384 1.22402 0.97427 1.01141 1.09141 0.92322 1.78614 1.79914 1.80207 0.22836 0.22796 0.22737 0.71454 0.87329 0.91459 0.63227 0.90586 0.93811 1.17445 0.81420 0.73109 0.83219 0.81969 0.80605 0.96701 0.13490 0.17329 0.27968 1.17444 0.81426 0.76256 0.40690 0.86758 0.80897 0.91740 -0.08608 0.18105 0.08050 1.17458 0.81415 0.76658 0.63766 0.79453 0.80352 0.93152 0.03853 0.24845 0.19273 0.50772 0.19657 0.50962 0.21194 0.50794 0.22805 0.50801 0.22268 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Cl C C C H H H H -0.027222 -0.017888 -0.732545 0.072429 -0.402246 0.295712 0.278444 0.264004 0.269312 0.00000 -1.44508442e-01 8.17714394e-01 -1.36654342e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3673 2.0784 -0.0347 2.1109 -54.5321 -45.9524 -44.0437 2.0542 -1.6667 1.3710 -6.3560 2.2237 4.1324 2.0542 -1.6667 1.3710 -29.2070 26.5210 -9.8052 -2.8495 10.1911 -4.3709 -9.2252 11.1294 -2.3485 -2.5805 -1420.0018 -154.2522 -89.6589 20.4711 -23.6687 22.9448 5.6877 -31.5733 9.7687 -242.8526 -248.3582 -39.5701 -0.3377 -8.2536 9.8272 0 -589.8800191 7.908E-9 1.804E-4 -4.7255676,1.6532449,3.0723227,1.5272121,-1.239121,1.0192975 C01 [X(C3H4Br1Cl1)] -0.1445084 0.8177144 -0.0136654 @ 0.000051298 -0.000043891 0.000010745 0.000274303 0.000119368 0.000074516 -0.000031851 -0.000118091 -0.000079763 0.000241767 0.000232508 0.000195679 -0.000646418 -0.000319499 -0.000171994 -0.000024178 0.000035257 -0.000033381 -0.000030953 0.000051566 0.000026183 -0.000000592 -0.000040591 -0.000092117 0.000166624 0.000083372 0.000070132 151.38909999999998 AuxInfo=1/0/N:4,3,5,1,2/CRV:1.3,3.3/rA:9BrClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000019530 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H4BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.38909999999998 0 1 AuxInfo=1/0/N:4,3,5,1,2/CRV:1.3,3.3/rA:9BrClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6260.inp" -scrdir="/scratch/" chk=000019530-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019530 1 2 3 4 5 6 7 8 9 79 35 12 12 12 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 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| 0.000679 0.000188 0.011302 0.004768 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.934025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 171.2262525629 67 143 67 23 23 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:4,3,5,1,2/CRV:1.3,3.3/rA:9BrClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; 0.000000 5.406155 0.000000 2.067008 4.177483 0.000000 2.944969 2.779113 1.490625 0.000000 3.895378 1.808713 2.484043 1.354164 0.000000 2.544170 4.876489 1.099327 2.171773 3.308234 0.000000 2.571830 4.458865 1.099278 2.181533 2.653547 1.813195 0.000000 3.297614 2.937409 2.224256 1.095699 2.131715 2.545942 3.141831 0.000000 4.176201 2.441352 2.795151 2.178351 1.092731 3.701816 2.510918 3.137057 0.000000 C3H4BrCl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:4,3,5,1,2/CRV:1.3,3.3/rA:9BrClCC3C3HHHH/rB:;s1;s3;s2s4;s3;s3;s4;s5;/rC:;;;;;;;;; 10.5639345 0.6426901 0.6218064 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= 861 NPrTT= 3929 LenC2= 846 LenP2D= 3073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 3.59D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -589.792764458771 -589.792003741654 0.000760717117 -589.866082150062 -0.074078408408 -589.866745497521 -0.000663347459 -589.879648950413 -0.012903452892 -589.879982092189 -0.000333141776 -589.880007873137 -0.000025780948 -589.880008111316 -0.000000238178 -589.880008142224 -0.000000030908 -589.880008142669 -0.000000000446 -589.880008142706 -0.000000000036 -589.880008142704 0.000000000002 -589.880008143 12 5.790644350761e+02 -1.731768638117e+03 3.915979423353e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3514784. IVT= 32947 IEndB= 32947 NGot= 939524096 MDV= 936895369 LenX= 936895369 LenY= 936890439 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523935 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3483080. 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 3.37D-15 3.33D-09 XBig12= 2.34D+02 1.20D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.37D-15 3.33D-09 XBig12= 4.31D+01 1.43D+00. 27 vectors produced by pass 2 Test12= 3.37D-15 3.33D-09 XBig12= 3.19D-01 1.58D-01. 27 vectors produced by pass 3 Test12= 3.37D-15 3.33D-09 XBig12= 2.36D-04 2.32D-03. 18 vectors produced by pass 4 Test12= 3.37D-15 3.33D-09 XBig12= 2.47D-08 2.91D-05. 3 vectors produced by pass 5 Test12= 3.37D-15 3.33D-09 XBig12= 4.17D-12 4.05D-07. 1 vectors produced by pass 6 Test12= 3.37D-15 3.33D-09 XBig12= 3.31D-16 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 130 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.613 -2.513 39.903 -3.306 1.485 35.220 185.892 -7.500 66.065 -15.412 1.944 58.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT86.200S 2017-04-27T10:38:29.000+02:00 -100.72068 -9.98139 -9.97375 -9.94558 -9.19953 -7.02524 -7.01192 -7.01095 -0.81066 -0.76432 -0.70876 -0.62121 -0.53887 -0.45155 -0.43996 -0.39159 -0.36504 -0.36120 -0.32535 -0.28303 -0.25325 -0.24664 -0.23866 -0.09517 -0.03470 -0.01546 0.03521 0.04096 0.05430 0.09328 0.12164 0.13049 0.15511 0.23037 0.23383 0.25557 0.27458 0.30298 0.31502 0.33307 0.37054 0.37691 0.42198 0.45740 0.46157 0.48241 0.50835 0.57744 0.64944 0.66519 0.71032 0.80632 0.88498 0.91509 1.04511 1.09803 1.19645 1.24985 5.79945 5.85961 5.87914 5.90494 8.68038 22.30831 22.52159 22.64063 217.56302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Cl C C C H H H H -0.027220 -0.017894 -0.732559 0.072423 -0.402230 0.295714 0.278452 0.264007 0.269307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Cl C C C -0.027220 -0.017894 -0.158393 0.336430 -0.132922 0.00000 -2.00886664e-01 8.00506297e-01 9.23544921e-02 1.02612627e+02 -2.51332754e+00 3.99032238e+01 -3.30601426e+00 1.48542745e+00 3.52196937e+01 -9.5915 -0.0031 -0.0031 -0.0014 4.4337 10.3007 75.8419 149.2034 241.8082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.8121 149.1856 241.7996 264.7760 412.5805 532.8260 743.4454 793.8166 888.4665 943.0645 1070.4927 1134.4915 1201.5778 1247.2432 1280.9913 1449.3542 1627.0603 3066.5186 3145.1269 3162.0565 3186.5893 9.6053 2.6296 3.8856 4.6735 4.9609 5.1892 2.7804 1.8730 1.7087 1.1237 1.6814 1.6080 1.1353 1.1751 1.2222 1.1241 6.3181 1.0568 1.1021 1.1022 1.0957 0.0325 0.0345 0.1338 0.1930 0.4975 0.8680 0.9054 0.6954 0.7947 0.5888 1.1352 1.2194 0.9658 1.0770 1.1816 1.3912 9.8547 5.8553 6.4233 6.4933 6.5552 0.3950 2.4832 0.2264 5.2320 24.5485 80.1851 38.5731 5.0616 11.3782 83.6824 2.1050 22.9862 36.5151 12.1458 5.3923 11.1360 96.6808 12.9500 1.6209 5.0614 8.2123 35 17 6 6 6 1 1 1 1 0.18 0.05 -0.02 -0.27 0.13 -0.03 -0.10 -0.25 0.07 -0.06 -0.37 0.10 -0.18 -0.06 0.01 -0.25 -0.17 0.07 -0.14 -0.25 0.08 0.02 -0.55 0.16 -0.27 0.17 -0.05 0.02 0.01 0.03 -0.05 0.06 0.03 -0.02 -0.02 -0.09 -0.04 0.06 -0.15 0.11 -0.26 -0.02 0.02 0.00 -0.05 -0.06 -0.04 -0.08 -0.20 0.44 -0.26 0.34 -0.66 0.09 0.04 -0.02 0.00 -0.07 -0.06 0.10 -0.02 0.00 0.16 0.00 0.14 -0.22 -0.06 0.14 -0.27 0.14 0.23 0.47 -0.19 -0.33 0.31 0.16 0.22 -0.25 0.03 0.19 -0.28 0.09 -0.05 0.01 -0.08 -0.08 -0.04 -0.01 0.10 -0.15 -0.19 0.29 0.09 -0.16 0.11 0.13 0.04 -0.14 -0.35 0.24 0.29 -0.23 -0.38 0.43 0.06 -0.20 -0.11 0.19 0.02 0.00 0.01 0.20 0.05 -0.01 -0.27 -0.22 0.00 -0.26 -0.01 -0.11 -0.08 0.11 0.08 -0.19 -0.04 0.21 -0.39 -0.44 0.09 -0.49 0.09 -0.12 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