Gaussian 09 GINC-KIMIK2157 CBGUSER 000006375 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 58.0162 0 1 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:7O1O1NCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17546.inp" -scrdir="/scratch/" chk=000006375.chk nprocshared=12 mem=21GB #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 000006375 1 2 3 4 5 6 7 16 16 14 12 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 1 1 1 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 1 2 3 4 4 4 3 3 4 5 6 7 1.2472 1.2474 1.4646 1.0922 1.0923 1.0917 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 1 1 2 3 3 3 5 5 6 3 3 3 4 4 4 4 4 4 2 4 4 5 6 7 6 7 7 124.0684 118.0791 117.8453 108.5936 108.7836 107.5337 110.0953 110.9168 110.8307 estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 5 6 7 146.8931 27.0707 -93.02 -34.0405 -153.863 86.0464 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 31 100 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 7 7 7 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= 465 NPrTT= 2439 LenC2= 463 LenP2D= 1976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 9.26D-03 NBF= 46 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 46 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00838 0.06352 0.07685 0.07962 0.13992 0.16002 0.16535 0.24998 0.26333 0.33865 0.34555 0.34721 0.34854 0.74914 0.84240 RFO step: Lambda=-4.90209900D-06 EMin= 8.37710850D-03 1 2 0.00078121 0.00000053 0.00000071 0.00000043 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 2.43042 2.43086 2.86027 2.07664 2.07586 2.08333 2.18426 2.05111 2.04741 1.88839 1.89035 1.87376 1.96137 1.92092 1.92629 2.59083 0.46036 -1.61971 -0.57971 -2.71018 1.49294 0.00011 0.00007 0.00078 -0.00027 -0.00029 -0.00018 0.00066 -0.00033 -0.00033 -0.00002 -0.00005 0.00011 0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00007 -0.00003 -0.00004 0.00010 0.00010 0.00010 -0.00016 -0.00006 -0.00007 -0.00009 -0.00001 -0.00004 0.00001 0.00009 0.00005 0.00039 0.00034 0.00240 -0.00080 -0.00086 -0.00048 0.00234 -0.00120 -0.00115 -0.00053 -0.00071 0.00024 0.00085 0.00000 0.00009 0.00027 -0.00002 0.00012 0.00029 0.00000 0.00014 0.00033 0.00028 0.00235 -0.00079 -0.00085 -0.00048 0.00241 -0.00123 -0.00118 -0.00043 -0.00061 0.00034 0.00069 -0.00005 0.00003 0.00018 -0.00003 0.00008 0.00030 0.00008 0.00020 2.43075 2.43114 2.86262 2.07585 2.07500 2.08284 2.18668 2.04988 2.04622 1.88796 1.88974 1.87410 1.96206 1.92087 1.92632 2.59101 0.46033 -1.61963 -0.57941 -2.71009 1.49314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000782 0.000266 0.001754 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458798e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 4 4 3 3 4 5 6 7 1.2861 1.2864 1.5136 1.0989 1.0985 1.1024 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 1 1 2 3 3 3 5 5 6 3 3 3 4 4 4 4 4 4 2 4 4 5 6 7 6 7 7 125.1489 117.5201 117.3079 108.1967 108.3093 107.3585 112.3784 110.0605 110.3684 -DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 6 7 5 6 148.4437 26.3769 -92.8023 -33.2148 -155.2816 -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 58.0162 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:7O1O1NCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; 0.000000 2.203319 0.000000 1.247204 1.247418 0.000000 2.328090 2.325438 1.464565 0.000000 3.154392 2.476722 2.087556 1.092188 0.000000 2.455552 3.176308 2.090060 1.092320 1.790486 0.000000 2.842868 2.790635 2.073648 1.091664 1.798870 1.798049 0.000000 12.0116250 10.5532188 5.8294992 -0.98930 -0.77025 -0.56762 -0.51238 -0.48600 -0.46228 -0.40452 -0.39650 -0.28065 -0.26373 -0.24399 -0.12303 0.05800 0.09242 0.12613 0.14331 0.15583 0.19607 0.20457 0.27660 0.31100 0.45864 0.46788 0.47094 0.59011 0.61939 0.63266 0.66354 0.70391 0.76656 0.83779 0.88223 1.03072 1.03947 1.17741 1.54145 1.67412 22.47677 31.20090 41.44312 41.52582 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 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 -18.80629 -18.80596 -14.22258 -9.96310 -1.15641 -0.98930 -0.77025 -0.56762 -0.51238 -0.48600 -0.46228 -0.40452 -0.39650 -0.28065 -0.26373 -0.24399 -0.12303 0.05800 0.09242 0.12613 0.14331 0.15583 0.19607 0.20457 0.27660 0.31100 0.45864 0.46788 0.47094 0.59011 0.61939 0.63266 0.66354 0.70391 0.76656 0.83779 0.88223 1.03072 1.03947 1.17741 1.54145 1.67412 22.47677 31.20090 41.44312 41.52582 0.58046 0.00848 -0.00001 0.00001 -0.06614 0.08831 0.03762 0.05049 0.00041 -0.05022 -0.05241 0.01895 -0.00114 -0.00013 -0.00085 -0.00339 0.00019 0.00289 -0.01929 -0.01883 -0.01593 -0.04201 0.01064 0.00107 -0.04718 0.00574 0.01875 0.01475 -0.00639 0.00280 0.00522 0.00870 0.00344 0.00157 -0.00131 0.00499 -0.00056 -0.00950 -0.00207 0.00488 0.10520 -0.10993 -0.00335 -0.01131 -1.22352 -1.22396 0.45927 0.00674 0.00004 0.00004 -0.08781 0.11749 0.05027 0.06752 0.00052 -0.06706 -0.07010 0.02514 -0.00158 -0.00021 -0.00105 -0.00441 0.00026 0.00429 -0.02649 -0.02488 -0.02092 -0.05657 0.01230 0.00148 -0.06361 0.00801 0.02587 0.01964 -0.00660 0.00114 0.00987 0.01146 0.00450 0.00256 -0.00152 0.00833 -0.00175 -0.01588 -0.00239 0.00804 0.17656 -0.18405 0.00068 0.00789 1.33214 1.33607 0.00877 -0.00012 -0.00020 -0.00038 0.25473 -0.34340 -0.14970 -0.19989 -0.00079 0.19411 0.20551 -0.07055 0.00562 0.00134 -0.00189 0.00711 -0.00108 -0.01733 0.08403 0.05935 0.04621 0.15980 0.01871 -0.00528 0.17970 -0.02928 -0.07588 -0.03753 -0.03988 0.06927 -0.09614 -0.02797 -0.01335 -0.01485 -0.00768 -0.07287 0.02135 0.13298 -0.00388 -0.03416 -1.53878 1.62181 0.01990 0.00716 -0.31704 -0.34004 -0.00785 0.00049 0.00127 0.00052 0.16736 -0.26034 -0.13165 -0.22723 -0.00575 0.26958 0.27673 -0.08969 0.00085 -0.00588 0.09341 0.12400 0.00017 -0.03662 0.30811 0.40764 0.36960 0.75148 -0.78028 -0.01135 0.98333 -0.00347 -0.73913 -0.82217 1.01052 -0.48773 0.07903 -0.02338 0.22136 -0.09674 0.43863 0.51256 -0.05062 -0.41037 0.18407 -0.48995 3.13369 -3.35665 -0.02993 -0.06476 0.39597 0.45342 0.00089 -0.00002 -0.00008 -0.00005 0.07136 -0.09237 0.03770 0.08691 -0.00049 0.02814 -0.21546 0.09457 -0.00903 -0.01344 0.50070 -0.41435 -0.00769 -0.10813 0.11078 0.14294 -0.01698 0.07301 -0.05045 -0.00345 0.23871 0.02815 0.20778 0.26081 -0.06197 -0.15991 -0.46999 0.33883 0.27866 -0.10181 -0.39203 0.22277 -0.11807 -0.06985 0.08665 -0.07838 0.00437 0.00272 0.00234 0.00511 -0.00070 -0.00349 0.00157 -0.00003 -0.00023 -0.00003 0.13912 -0.13082 -0.04784 0.08981 0.00434 -0.29019 -0.20713 0.21568 -0.00617 0.01037 -0.07044 0.36785 0.00362 -0.14373 0.13419 0.08275 0.18823 0.30511 -0.14807 -0.00316 0.14539 -0.21717 0.16220 0.16519 -0.35188 0.56799 -0.10023 0.22547 0.19370 -0.00025 0.43951 0.06760 0.06595 0.03574 0.05569 -0.06381 0.06466 0.02009 0.00230 0.01230 -0.00027 -0.00612 -0.00001 0.00000 0.00000 -0.00003 -0.00058 0.00080 0.00062 -0.00092 0.23935 0.00622 0.00380 0.00412 -0.21032 -0.54333 -0.00844 0.01741 -0.45515 -0.00351 -0.00207 0.05162 -0.00020 0.00065 0.04020 -0.09011 -0.02770 0.00093 0.17403 -0.21106 -0.07951 -0.03033 -0.11222 -0.41214 0.48449 0.50507 -0.02458 0.04628 0.02212 -0.03962 -0.07741 -0.01060 -0.00527 -0.00395 0.00122 -0.00026 -0.00018 0.00033 -0.00132 0.00057 0.00053 0.00064 0.00039 -0.01139 0.00673 0.01769 -0.00223 0.02187 -0.07224 0.03191 -0.00641 -0.00535 0.23200 -0.16981 -0.00434 -0.11145 0.09085 0.21076 0.02033 0.05625 -0.17293 -0.00454 0.42888 -0.02385 0.04217 -0.11278 0.34800 -0.02538 0.84112 -0.46978 -0.33205 0.20836 0.86903 -0.73680 0.54551 0.20795 -0.06170 -0.34317 0.15998 -0.74216 -0.02049 -0.03546 0.01778 0.08946 -0.00257 -0.00021 0.00049 -0.00002 0.01249 -0.00796 -0.00536 0.02591 0.00012 -0.08544 -0.06181 0.07500 -0.00357 0.00091 -0.00977 0.18503 0.00192 -0.13209 0.22752 0.10645 0.25095 0.54008 -0.28405 -0.00741 0.49830 -0.14784 -0.52400 -0.46247 0.22482 -1.02723 0.22746 -0.49284 -0.38419 -0.04971 -0.79678 0.16890 -0.14467 -0.27370 -0.05769 -0.24446 1.06056 -0.74811 -0.00465 -0.02824 0.12374 0.09248 0.00002 -0.00001 -0.00002 0.00014 -0.00029 0.00037 -0.00130 -0.00021 0.05924 0.00225 0.00214 0.00390 -0.07119 -0.26901 -0.00161 0.00810 -0.30488 -0.00129 0.00125 -0.01285 0.05804 -0.02956 -0.00968 0.07890 0.01016 0.00345 0.05879 -0.03650 0.03921 0.02861 0.19351 0.56544 -0.68252 -1.14380 0.03408 -0.10662 -0.10248 0.11940 0.15237 0.03871 0.00119 0.01708 -0.00613 0.00153 -0.00068 -0.00186 -0.00847 0.58046 -0.00001 0.00001 -0.06604 -0.08829 0.03787 0.05041 0.00042 -0.05020 0.05230 -0.01934 -0.00108 0.00013 -0.00078 0.00343 0.00019 0.00279 -0.01826 0.01854 -0.01607 -0.04389 -0.00777 0.00106 0.04606 0.00619 0.01793 0.01057 0.01384 0.00381 0.00821 -0.00767 -0.00312 0.00171 0.00165 0.00559 -0.00029 -0.00977 0.00505 0.00342 0.10466 0.11030 -0.00359 -0.01113 -1.22384 1.22364 -0.00667 0.45927 0.00004 0.00005 -0.08768 -0.11747 0.05060 0.06742 0.00053 -0.06703 0.06994 -0.02569 -0.00149 0.00021 -0.00094 0.00446 0.00026 0.00415 -0.02515 0.02465 -0.02108 -0.05899 -0.00836 0.00149 0.06205 0.00862 0.02505 0.01492 0.01674 0.00245 0.01388 -0.00973 -0.00399 0.00277 0.00205 0.00924 -0.00146 -0.01633 0.00736 0.00559 0.17566 0.18468 0.00073 0.00776 1.33247 -1.33571 -0.00037 0.00876 -0.00019 -0.00042 0.25438 0.34335 -0.15045 -0.19955 -0.00080 0.19392 -0.20487 0.07250 0.00538 -0.00137 -0.00258 -0.00731 -0.00108 -0.01705 0.08120 -0.06220 0.04628 0.16379 -0.03189 -0.00572 -0.17374 -0.03110 -0.08209 -0.05199 0.01443 0.06686 -0.10740 0.01555 0.01080 -0.01646 0.00511 -0.07797 0.02241 0.13607 -0.03779 -0.01449 -1.53080 -1.62693 0.02159 0.00666 -0.31697 0.33985 0.00072 -0.00782 0.00124 0.00066 0.16680 0.26019 -0.13411 -0.22710 -0.00580 0.27088 -0.27688 0.09022 0.00068 0.00599 0.09595 -0.12383 0.00016 -0.03363 0.28924 -0.38005 0.37415 0.81243 0.74172 -0.00654 -0.96961 -0.01125 -0.59090 -0.29247 -1.34682 -0.52202 0.05308 0.00647 -0.24475 -0.09164 -0.48286 0.48582 -0.09356 -0.41208 -0.05501 -0.51283 3.10909 3.35890 -0.03634 -0.06263 0.39459 -0.45282 -0.00004 0.00086 -0.00007 -0.00005 0.06838 0.08975 0.03856 0.08469 -0.00057 0.03433 0.21006 -0.09172 -0.00859 0.01416 0.50309 0.42039 -0.00776 -0.10475 0.09809 -0.15571 -0.01975 0.07993 0.03628 -0.00348 -0.22991 0.02992 0.18734 0.19921 0.20207 -0.14791 -0.38711 -0.41237 -0.30735 -0.10860 0.36667 0.25882 -0.13863 -0.07141 -0.06441 -0.08252 0.00078 -0.00235 0.00239 0.00484 -0.00086 0.00330 0.00008 -0.00158 0.00023 0.00002 -0.14036 -0.13270 0.04735 -0.09131 -0.00433 0.28880 -0.21105 0.21937 0.00535 0.01011 0.06134 0.35849 -0.00349 0.14486 -0.13490 0.06588 -0.18833 -0.31706 -0.14220 0.00219 0.15133 0.22003 -0.12012 -0.00149 -0.40043 -0.58116 0.03376 0.22385 0.18934 -0.00500 0.43935 -0.03234 -0.05685 -0.03694 0.06769 0.06432 -0.06817 0.02199 -0.00183 -0.01241 0.00020 -0.00631 0.00000 -0.00001 0.00000 -0.00003 -0.00058 -0.00080 0.00062 -0.00092 0.23939 0.00622 -0.00392 -0.00511 -0.20651 0.54549 -0.00900 -0.01749 -0.45297 -0.00339 -0.00267 -0.05184 0.02034 -0.00909 -0.03957 -0.08859 0.02788 0.00146 0.18150 -0.24333 0.00040 -0.03307 -0.15216 0.36466 -0.47109 0.53378 0.02381 0.05024 0.01830 -0.00947 0.07820 -0.01121 -0.00518 0.00330 0.00123 -0.00025 -0.00018 -0.00030 0.00060 -0.00125 0.00052 0.00071 0.00001 0.01097 0.00636 0.01715 -0.00225 0.02354 0.07008 -0.03206 -0.00622 0.00557 0.23287 0.17309 -0.00434 -0.10762 0.06979 -0.21238 0.01784 0.06854 0.16233 -0.00374 -0.42243 -0.02364 0.09558 0.05476 -0.36913 -0.04465 0.71978 0.59227 0.37879 0.22267 -0.78737 -0.82467 0.56360 0.21651 -0.00245 -0.33448 0.14232 0.71722 -0.02313 -0.03436 0.01558 -0.08672 0.00012 0.00259 -0.00050 0.00002 -0.01250 -0.00824 0.00541 -0.02601 -0.00009 0.08417 -0.06294 0.07662 0.00330 0.00070 0.00446 0.18097 -0.00181 0.13356 -0.22853 0.09324 -0.25203 -0.56018 -0.26005 0.00577 0.49383 0.15517 0.48850 0.31587 0.46520 1.06563 -0.09149 -0.48702 -0.36551 0.05723 -0.76449 -0.23425 0.12533 0.27550 -0.14514 0.25994 -1.04837 -0.76459 0.00467 0.02853 -0.12329 0.09432 -0.00001 0.00002 -0.00002 0.00014 -0.00029 -0.00036 -0.00129 -0.00020 0.05967 0.00223 -0.00216 -0.00423 -0.06882 0.26932 -0.00194 -0.00818 -0.30439 -0.00133 0.00099 0.01075 0.05187 -0.02650 0.00983 0.07759 -0.01037 0.00318 0.05014 -0.00252 -0.04143 0.03236 0.24700 -0.49039 0.66716 -1.18544 -0.03534 -0.11302 -0.09580 0.06168 -0.15312 0.03962 0.00129 -0.01456 -0.00616 0.00150 -0.00065 0.00171 0.00001 0.00001 0.59296 0.00000 -0.10719 -0.00007 -0.04080 -0.07267 0.00024 0.02874 0.00005 0.00015 0.00052 0.00000 0.00351 0.00001 0.00052 -0.07145 0.03350 0.00047 0.02618 0.05912 -0.00147 -0.00139 0.00016 -0.00445 0.04945 0.04357 0.01317 0.00474 0.03167 0.00372 0.00237 0.01474 0.00063 0.00868 -0.04921 0.01073 -0.00195 0.11660 -0.00614 0.00073 -0.01326 -1.76107 0.01539 0.00013 0.00007 0.00007 0.44333 0.00009 -0.13815 -0.00009 -0.05302 -0.09553 0.00034 0.03823 0.00007 0.00020 0.00073 0.00000 0.00476 0.00000 0.00067 -0.09383 0.04190 0.00071 0.03564 0.08016 -0.00204 -0.00196 0.00022 -0.00619 0.07397 0.06554 0.01984 0.00469 0.05089 0.00592 0.00377 0.02386 0.00110 0.01289 -0.08112 0.01748 -0.00318 0.19735 -0.00612 0.00124 0.00854 1.92385 -0.02256 -0.00020 -0.00018 -0.00018 0.01362 -0.00046 0.41565 0.00021 0.16283 0.31375 -0.00180 -0.14135 -0.00038 -0.00092 -0.00410 0.00001 -0.00561 0.00013 -0.00171 0.26283 -0.05333 -0.00383 -0.12393 -0.27350 0.00808 0.00931 -0.00101 0.00551 -0.46688 -0.42523 -0.12965 -0.01163 -0.36874 -0.04364 -0.02901 -0.19588 -0.01224 -0.03279 0.74325 -0.18113 0.03289 -2.01462 0.19163 -0.01445 0.02001 -0.46757 0.02519 0.00052 0.00246 0.00249 -0.01156 0.00231 0.21003 0.00064 0.11877 0.29241 0.00541 -0.11791 0.00074 0.00065 0.00774 -0.00017 -0.08592 -0.00127 -0.00597 1.48742 -1.11082 0.01119 -0.29137 -0.84303 0.02017 0.00462 -0.00588 0.64797 0.75088 0.76036 0.23913 1.50723 -0.82428 -0.02033 0.02449 0.16538 0.02169 -0.54154 -1.90447 0.70104 -0.12382 5.05218 -2.61907 0.04627 -0.10895 0.62333 -0.29180 -0.00258 0.00015 0.00015 -0.00028 -0.00020 -0.10804 0.00417 0.35320 0.14575 -0.00492 0.43605 0.00411 -0.00142 0.00507 -0.00009 -0.12825 -0.00004 0.00315 0.33797 0.00973 0.01217 0.17549 0.32963 -0.01001 -0.00205 0.01185 -0.80898 0.29497 0.23621 0.06269 -0.12643 -0.08963 -0.01309 -0.00782 -0.00156 0.01527 -0.37031 0.19911 0.04684 -0.00605 -0.18665 0.06671 -0.00194 0.00549 -0.01334 -0.00427 -0.00002 0.00016 -0.00016 0.00000 0.00000 0.00102 0.37531 -0.00378 -0.00173 0.00007 -0.00426 0.38178 -0.23310 0.00042 -0.00134 0.00135 -0.01408 -0.00004 -0.00380 0.00499 0.19932 -0.00275 -0.01577 -0.23398 -0.00057 0.68950 0.01488 0.05377 0.18780 -0.82675 0.00136 0.01264 -0.15801 -0.17715 -0.00072 -0.10384 -0.00126 -0.00598 -0.00028 0.04702 0.00789 -0.00228 -0.20176 -0.00004 0.00023 -0.00008 0.00370 0.00001 0.00001 0.00001 0.00002 0.00219 0.00000 0.00116 -0.00170 0.54174 0.00849 -0.00010 -0.00064 -0.25509 0.00060 0.00162 -0.00003 0.62324 0.00591 -0.02317 0.00348 -0.17207 0.09698 -0.00166 0.00427 0.00018 0.02164 0.51124 -0.55473 -0.09200 -0.01971 0.01886 0.00165 0.00161 -0.34359 -0.00125 -0.02333 -0.03317 -0.04448 -0.00115 0.03369 -0.01535 0.00043 -0.00096 0.00088 -0.00083 -0.00002 -0.00236 -0.00239 -0.00217 0.00016 0.04152 0.00015 0.04148 0.07560 -0.00019 0.04012 0.00042 0.00026 -0.00132 -0.00006 0.18347 0.00153 0.00404 0.38230 0.02591 0.03458 0.54657 1.07742 -0.04279 -0.01162 0.03042 0.27765 -1.89919 -1.45672 -0.40624 -0.17818 -0.83265 -0.07127 -0.02514 -0.32474 -0.08189 1.59995 -1.68120 -0.60768 0.08880 1.62685 2.26550 -0.00459 -0.03955 0.14666 0.26292 0.00234 -0.00310 0.00303 0.00005 -0.00008 -0.00020 -0.01701 0.00076 -0.00035 0.00001 -0.00232 0.03292 0.02260 -0.00019 -0.01966 -0.00538 0.19017 0.00002 -0.00582 0.00012 0.36625 -0.00760 -0.05542 -1.56640 -0.00553 1.38350 0.00397 -0.14286 -0.56278 2.57173 0.03127 0.00438 0.28401 0.78537 0.00036 1.06314 0.01669 0.06380 0.00593 0.07591 -0.02802 0.00168 -2.75662 0.00398 -0.00336 -0.00070 0.34526 -0.00004 -0.00004 0.00007 -0.00014 0.00007 -0.00002 0.00313 0.00092 0.17763 -0.00237 -0.00006 -0.00034 -0.11673 0.00323 -0.01463 -0.00009 0.34025 0.00113 -0.07530 0.00867 -0.34998 0.18437 -0.00092 -0.33360 0.00020 -0.01162 -1.05824 1.17162 0.19589 0.06705 -0.14941 -0.01568 -0.00772 1.60965 0.00655 0.09109 0.20055 0.06596 0.00219 -0.13251 0.05954 -0.00221 0.00699 -0.00534 0.00471 0.00013 0.00000 0.00000 0.00000 0.60031 -0.01671 -0.00012 -0.10424 0.06538 0.00053 0.01996 0.00014 0.00012 0.00070 0.00001 0.02252 -0.00013 -0.00030 0.02591 -0.09513 0.00355 0.02058 0.00767 0.00019 -0.00080 -0.00016 -0.05044 0.00963 0.00246 0.00033 -0.01505 0.04435 0.00307 0.00057 -0.00429 -0.00440 0.11715 0.08334 0.00533 -0.00045 0.00621 -0.02080 -0.00073 -1.76131 0.01301 0.00521 -0.00019 0.00004 0.00004 0.00009 0.43409 -0.02118 -0.00015 -0.13134 0.08307 0.00072 0.02640 0.00017 0.00016 0.00087 0.00001 0.03031 -0.00015 -0.00052 0.03450 -0.12787 0.00466 0.02662 0.00915 0.00023 -0.00114 -0.00024 -0.07133 0.02006 0.00821 0.00183 -0.02192 0.07899 0.00579 0.00140 -0.00464 -0.00730 0.19577 0.12169 0.00473 -0.00013 0.00295 -0.03559 -0.00129 1.93428 -0.01986 -0.00965 0.00035 -0.00037 -0.00040 -0.00075 0.01915 0.05794 0.00052 0.36746 -0.22929 -0.00258 -0.08166 -0.00029 -0.00056 -0.00145 -0.00006 -0.10338 -0.00007 0.00516 -0.10463 0.38714 -0.01082 -0.04372 0.02355 -0.00083 0.00379 0.00219 0.33492 -0.27431 -0.16109 -0.04290 0.14544 -0.90966 -0.07393 -0.02474 -0.02146 0.06824 -1.92715 -0.86560 0.07838 -0.01839 0.39415 0.42339 0.02121 -0.49677 0.04482 0.03577 -0.00162 0.00194 0.00210 0.00599 -0.01778 -0.01191 -0.00082 0.27783 -0.29829 -0.00129 -0.04213 -0.00199 -0.00051 -0.01211 0.00006 -0.30378 0.00525 -0.02053 -0.18278 2.54400 -0.13075 -1.04362 -1.00838 0.00691 0.02106 -0.01225 0.09254 2.09466 1.50903 0.43871 -0.31838 3.28106 0.27287 0.10168 0.45668 -0.07481 3.49562 3.92788 0.17376 -0.00266 -3.58753 -1.90965 -0.09353 0.74940 -0.34870 -0.19450 0.00701 -0.00006 -0.00007 -0.00048 -0.00077 -0.04707 0.00003 -0.11523 -0.27683 -0.00108 -0.24037 0.00134 0.00243 -0.01188 0.00029 0.28224 -0.00144 -0.00968 0.44793 0.13641 -0.02079 -0.26994 -0.26767 -0.00777 0.01365 0.00461 -0.87572 -0.33020 -0.26598 -0.08249 0.08875 -0.06654 -0.00127 0.00062 -0.01144 -0.01289 0.17480 -0.55799 -0.13029 0.01419 0.38520 0.02586 0.00577 -0.00293 0.02778 0.00477 -0.00040 0.00014 -0.00014 0.00000 0.00003 0.00048 0.02423 0.00138 0.00179 0.00007 0.00073 0.29115 0.46981 -0.00110 0.01536 0.00116 -0.11446 0.00000 -0.00222 0.02029 0.57053 -0.00095 -0.02581 -0.49797 -0.00182 -0.61742 0.00137 0.01160 0.03729 -0.16336 -0.00797 0.00594 -0.02887 -0.17173 0.00245 -0.17491 0.00345 -0.01901 0.00312 -0.52974 -0.01676 0.00497 0.22201 -0.00038 -0.00019 -0.00003 -0.02149 0.00000 0.00000 0.00000 0.00008 0.00021 0.00000 0.00264 -0.00374 0.26888 -0.00385 0.00005 0.00111 0.48670 -0.00393 0.02257 0.00018 -0.01050 0.01301 0.08538 -0.00966 0.37497 -0.24548 0.00728 -0.89133 0.00002 -0.02929 0.01277 -0.03818 -0.00825 -0.04158 0.01656 -0.00761 0.01269 -0.15481 -0.00381 0.05629 -0.13708 0.48454 0.00851 -0.07018 0.03772 0.00000 -0.00093 -0.00006 0.00056 0.00000 -0.00067 -0.00070 -0.00227 0.00005 0.02728 0.00011 0.01412 0.00384 -0.00024 -0.08112 -0.00004 0.00003 -0.00768 0.00063 0.10778 0.00049 -0.00624 1.36461 0.22687 0.02740 0.33479 0.68370 0.00456 -0.02165 -0.00249 1.08188 0.10689 0.14071 0.03793 0.08866 0.20972 0.02219 0.01029 0.11183 0.00694 0.20265 0.03441 0.20039 -0.02164 1.13596 0.50381 0.00892 0.00472 0.12893 0.06443 -0.00028 0.00053 -0.00042 -0.00004 -0.00007 -0.00002 0.01863 -0.00076 -0.00133 0.00010 0.00440 0.05314 0.11697 0.00003 0.06369 0.00876 -0.00421 -0.00025 -0.01037 0.06733 1.30034 -0.00827 -0.01052 2.46471 0.01172 -0.27043 -0.02688 0.04446 0.18860 -0.88638 -0.01915 -0.00618 -0.33975 -0.71722 -0.01132 0.30215 0.04230 -0.02475 -0.01214 1.29654 0.06353 -0.07184 0.37070 0.00196 0.00255 -0.00552 -0.05501 0.00020 0.00020 -0.00029 -0.00030 0.00155 0.00003 -0.00265 -0.00627 0.04532 0.01827 0.00007 0.00056 0.13732 -0.01099 0.05082 0.00047 -0.00553 0.01612 0.35239 -0.04298 1.74116 -1.01491 0.00941 1.40901 -0.00158 -0.05385 0.65235 -0.82401 -0.14276 -0.12809 -0.18740 -0.04342 0.02230 -0.50438 -0.01145 0.06914 -0.01570 -1.34982 -0.02093 0.42811 -0.34235 0.00190 0.00876 0.01878 -0.02427 -0.00010 -0.00006 -0.00011 -0.00027 -0.00063 0.00758 0.00406 0.08440 -0.12018 -0.05882 -0.06597 0.09957 0.19860 -0.13983 0.00266 0.02107 -0.05801 0.04801 -0.03847 -0.03204 -0.14208 0.08472 -0.04082 -0.05674 0.02506 -0.04526 -0.02517 -0.09952 -0.07907 -0.03022 -0.08726 -0.24357 -0.19834 0.00478 -0.04792 -0.02366 0.06725 0.49699 0.84117 0.99052 0.37545 0.13398 -0.00279 0.03142 0.01538 0.00813 -0.00073 -0.00011 0.00006 -0.00053 0.00409 -0.00349 -0.00480 -0.00741 -0.04583 -0.02900 -0.01603 0.05853 0.12866 -0.08635 -0.05304 0.08769 -0.07109 0.09513 -0.34199 -1.08088 -1.40578 1.29913 -0.38441 -0.95722 0.07722 0.51278 -0.26698 -0.16054 -0.52474 0.20602 0.02089 -0.83132 0.19482 0.40491 -0.27399 -0.10249 -1.11968 -1.13234 -1.34598 -1.78656 0.32263 -0.03309 -0.03048 -0.18123 0.03083 -0.00157 0.00829 -0.00011 -0.00007 -0.00026 -0.00061 0.00759 -0.00421 0.08397 -0.12001 -0.04763 -0.06490 -0.10713 -0.21392 -0.11237 -0.00159 0.02118 0.06170 0.03899 -0.03844 -0.02457 0.15316 0.06880 -0.04222 0.06189 0.02088 0.05004 -0.02912 -0.10289 -0.08558 -0.01465 -0.10419 -0.26908 0.13509 -0.01346 -0.04818 0.01784 0.09162 0.46057 0.72633 -1.10526 0.33199 0.15752 0.01416 0.03082 0.01472 0.00905 0.00036 0.00015 -0.00009 -0.00060 0.00400 -0.00323 0.00580 -0.00805 -0.04724 -0.02346 -0.01086 -0.06187 -0.13789 -0.06801 0.04699 0.09717 0.07258 0.07785 -0.34351 -0.98381 1.57182 1.10286 -0.34643 1.05572 0.07146 -0.55476 -0.28947 -0.16616 -0.34662 -0.43982 0.01693 -0.81464 -0.36591 -0.47690 -0.25877 0.15023 -1.08724 -1.13307 -1.14376 1.92763 0.43261 -0.12242 0.07397 -0.17791 0.03518 -0.00766 -0.01298 -0.00003 -0.00004 -0.00034 -0.00074 0.00754 0.00036 0.08767 -0.12154 0.10706 -0.06948 0.00721 0.01503 0.25044 -0.00107 0.02509 -0.00441 -0.08396 -0.04302 -0.06130 -0.00507 -0.12615 0.09196 -0.00574 -0.04960 -0.00219 0.00173 -0.08516 -0.05338 -0.01443 0.00843 -0.24545 -0.02077 -0.03801 -0.13763 0.00317 -0.10739 0.84496 -0.96887 0.02283 0.68001 -0.04999 0.00554 0.03501 0.02013 0.00091 -0.00026 -0.00033 -0.00035 -0.00009 0.00461 -0.00552 -0.00010 -0.00311 -0.03738 0.05090 -0.04710 0.00463 0.00962 0.16771 0.00594 0.03126 -0.00744 -0.15259 -0.35922 -1.57425 -0.00939 -1.39139 1.19739 -0.07941 -0.16566 0.03693 -0.18325 -0.61462 0.17295 0.02508 0.11369 -0.53943 -0.01049 0.00303 0.20923 0.02087 -1.11054 -1.40301 1.95028 -0.07380 -0.45213 0.57549 0.01358 -0.19840 0.00276 0.03836 -0.00111 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 H 1S 2S 6 H 1S 2S 7 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 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.13269 0.85889 0.98823 0.90995 1.28346 1.01000 1.02475 0.38723 0.23845 0.35558 1.13269 0.85889 0.98799 0.91049 1.29063 1.00127 1.02667 0.39220 0.23250 0.35544 1.15961 0.83069 0.91883 0.49730 1.02642 0.95499 0.97134 0.14269 0.05289 0.29415 1.17421 0.81437 0.75216 0.65904 0.73937 1.00006 0.98189 0.04766 0.20075 0.19908 0.50794 0.22867 0.50797 0.22951 0.50765 0.22278 3.8488 -0.0345 0.0154 3.8490 -21.8112 -27.0551 -21.3692 -0.0442 0.0521 -0.0003 1.6006 -3.6433 2.0427 -0.0442 0.0521 -0.0003 -2.6389 -0.2177 0.9528 1.0796 0.0411 -0.0293 -1.7740 0.1931 -0.9868 -0.0079 -139.7704 -109.9795 -23.2627 0.1053 0.0038 -0.2786 0.0418 1.7752 -0.0122 -40.2736 -25.1218 -20.9534 -0.0297 -1.7375 0.3447 0 0 0 0 0 0 0 58.0162 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:7O1O1NCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; 0.000000 2.283358 0.000000 1.286122 1.286357 0.000000 2.396668 2.394190 1.513591 0.000000 3.229184 2.527259 2.130117 1.098912 0.000000 2.504827 3.249058 2.131267 1.098497 1.825783 0.000000 2.909188 2.853831 2.121801 1.102449 1.803916 1.806959 0.000000 11.2287349 10.0389186 5.4881295 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 465 NPrTT= 2439 LenC2= 463 LenP2D= 1967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 1.02D-02 NBF= 46 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 46 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -244.528787661869 -244.604201580086 -0.075413918217 -244.721054702273 -0.116853122187 -244.727255279959 -0.006200577685 -244.725485128558 0.001770151401 -244.727023110663 -0.001537982106 -244.729367561753 -0.002344451089 -244.729397918682 -0.000030356929 -244.729415928968 -0.000018010286 -244.729415933850 -0.000000004882 -244.729415934206 -0.000000000356 -244.729415937152 -0.000000002946 -244.729415937311 -0.000000000159 -244.729415937370 -0.000000000059 -244.729415937372 -0.000000000001 -244.729415937 15 2.441405967284e+02 -8.232043514020e+02 2.103842783169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1475665. IVT= 25740 IEndB= 25740 NGot= 2818572288 MDV= 2817961728 LenX= 2817961728 LenY= 2817959171 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51425364e+00 -1.35737971e-02 6.05166412e-03 1 2 3 4 5 6 7 8 8 7 6 1 1 1 -0.021472518 -0.049221107 0.000985417 -0.020370231 0.049617484 0.000998915 0.011600593 -0.000251436 -0.002978752 0.021798037 -0.001188973 -0.005360463 0.002238118 0.004983791 0.000294680 0.001807135 -0.004610725 0.000658620 0.004398866 0.000670967 0.005401584 0.049617484 0.017613954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -244.734780378244 -244.734868019958 -0.000087641713 -244.734858986389 0.000009033568 -244.734872754649 -0.000013768259 -244.734872212396 0.000000542252 -244.734873054078 -0.000000841682 -244.734873342136 -0.000000288058 -244.734873343213 -0.000000001077 -244.734873343233 -0.000000000020 -244.734873343233 0.000000000000 -244.734873343 10 2.438000473296e+02 -8.161600088798e+02 2.071467415054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1475665. IVT= 25740 IEndB= 25740 NGot= 2818572288 MDV= 2817961728 LenX= 2817961728 LenY= 2817959171 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= 1081 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 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 -18.812412 -18.812090 -14.219190 -9.968748 -1.121055 -0.967084 -0.753716 -0.572192 -0.492168 -0.480720 -0.461219 -0.406204 -0.391161 -0.279854 -0.261818 -0.247073 -0.135052 0.033811 0.084057 0.122277 0.123512 0.138086 0.195158 0.208441 0.246185 0.279830 0.456078 0.463262 0.469337 0.582898 0.622202 0.632462 0.663630 0.701932 0.766455 0.841516 0.869622 1.017075 1.041224 1.179241 1.523563 1.639612 22.467117 31.195046 41.423566 41.499813 29.117157 29.117206 22.049166 15.955968 2.517637 2.832852 1.827842 2.297392 1.529326 2.171345 2.229123 1.459116 1.366059 2.477447 2.381335 2.571053 2.783829 2.337927 1.574716 2.400459 1.603041 1.084436 1.162325 1.289825 2.910767 2.742207 2.613045 2.105766 2.272944 2.505505 2.182612 2.547225 2.520209 2.390199 2.470669 2.497032 2.952585 2.529126 2.601359 3.333518 4.864384 5.262114 57.395866 80.077514 105.852540 105.842112 2.438000473296D+02 PT128.100S 2017-04-14T08:44:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 O O N C H H H -0.189225 -0.188766 0.151100 -0.568596 0.263399 0.262523 0.269565 0.00000 -0.96708 -0.75372 -0.57219 -0.49217 -0.48072 -0.46122 -0.40620 -0.39116 -0.27985 -0.26182 -0.24707 -0.13505 0.03381 0.08406 0.12228 0.12351 0.13809 0.19516 0.20844 0.24618 0.27983 0.45608 0.46326 0.46934 0.58290 0.62220 0.63246 0.66363 0.70193 0.76646 0.84152 0.86962 1.01708 1.04122 1.17924 1.52356 1.63961 22.46712 31.19505 41.42357 41.49981 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 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 -18.81241 -18.81209 -14.21919 -9.96875 -1.12105 -0.96708 -0.75372 -0.57219 -0.49217 -0.48072 -0.46122 -0.40620 -0.39116 -0.27985 -0.26182 -0.24707 -0.13505 0.03381 0.08406 0.12228 0.12351 0.13809 0.19516 0.20844 0.24618 0.27983 0.45608 0.46326 0.46934 0.58290 0.62220 0.63246 0.66363 0.70193 0.76646 0.84152 0.86962 1.01708 1.04122 1.17924 1.52356 1.63961 22.46712 31.19505 41.42357 41.49981 0.58048 0.00811 0.00000 0.00001 -0.06679 0.08968 0.03945 0.05574 0.00209 -0.04307 -0.05036 0.01881 -0.00108 -0.00014 -0.00056 -0.00299 0.00003 0.01186 -0.02486 0.03928 0.00989 -0.01173 0.01544 0.00136 -0.04095 0.00061 -0.01844 0.01536 -0.01898 0.00669 0.00588 0.00962 0.00599 0.00189 -0.00069 0.00499 -0.00085 -0.00935 -0.00310 0.00551 0.10496 -0.10938 -0.00351 -0.00895 -1.22333 -1.22410 0.45930 0.00645 0.00004 0.00005 -0.08871 0.11928 0.05268 0.07450 0.00275 -0.05744 -0.06734 0.02500 -0.00149 -0.00022 -0.00060 -0.00379 0.00004 0.01635 -0.03385 0.05232 0.01295 -0.01616 0.01879 0.00191 -0.05574 0.00105 -0.02313 0.02171 -0.02640 0.00714 0.01094 0.01321 0.00839 0.00305 -0.00041 0.00852 -0.00205 -0.01570 -0.00415 0.00876 0.17576 -0.18264 0.00072 0.00618 1.33135 1.33538 0.00861 -0.00010 -0.00018 -0.00040 0.25790 -0.34930 -0.15693 -0.22080 -0.00717 0.16510 0.19728 -0.07064 0.00512 0.00141 -0.00397 0.00432 -0.00017 -0.05318 0.10419 -0.13790 -0.02800 0.05545 -0.00138 -0.00753 0.17276 -0.00791 0.01034 -0.07801 0.08254 0.03299 -0.10303 -0.04526 -0.03599 -0.01786 -0.01706 -0.07622 0.01840 0.13299 0.01070 -0.03194 -1.51914 1.59286 0.02012 0.00643 -0.31246 -0.33331 -0.00745 0.00046 0.00123 0.00059 0.17521 -0.27407 -0.14359 -0.25218 -0.01489 0.23591 0.26313 -0.09018 0.00216 -0.00646 0.08554 0.11513 0.00089 -0.15739 0.37158 -0.71111 -0.23351 0.13078 -0.81119 -0.00920 0.65438 0.07808 1.32532 -0.40014 0.62378 -0.45190 0.09264 -0.01246 0.23742 -0.08073 0.44450 0.47914 -0.01659 -0.39842 0.14557 -0.43131 2.95738 -3.19621 -0.03151 -0.06363 0.37129 0.42856 0.00081 -0.00001 -0.00006 -0.00007 0.06771 -0.08499 0.03503 0.07986 0.00090 0.03960 -0.21000 0.09512 -0.00821 -0.01887 0.50236 -0.41755 -0.00981 -0.14305 0.09364 -0.05564 -0.15193 0.05004 -0.07754 -0.00597 0.23361 0.03952 -0.13642 0.13775 -0.27064 -0.20030 -0.42481 0.30700 0.34445 -0.09503 -0.37355 0.24971 -0.10302 -0.08002 0.07982 -0.07843 -0.00503 0.01363 0.00327 0.00330 -0.00105 -0.00375 0.00146 -0.00003 -0.00018 -0.00004 0.13415 -0.12494 -0.03754 0.10827 0.01469 -0.27735 -0.21726 0.21158 -0.00836 0.00733 -0.06771 0.35944 0.00455 -0.22535 0.18180 -0.35261 -0.00060 0.04723 -0.17502 -0.00300 0.15489 -0.18794 -0.38043 0.07937 -0.08614 0.54297 -0.14280 0.17853 0.19639 -0.01008 0.45698 0.05925 0.07848 0.03164 0.05081 -0.07741 0.04218 0.03517 0.00258 0.00878 -0.00108 -0.00657 -0.00002 0.00000 0.00000 -0.00003 -0.00139 0.00183 0.00057 -0.00295 0.23406 0.01510 0.00635 0.00138 -0.21636 -0.54195 -0.01155 0.01972 -0.45499 -0.00362 -0.00320 -0.01402 -0.04091 -0.00465 0.04558 -0.08274 -0.02343 0.00114 -0.04758 0.21639 0.17822 -0.03422 -0.10782 -0.47441 0.42472 0.50726 -0.01091 0.03678 0.02851 -0.04130 -0.07463 -0.00740 -0.00487 -0.00394 0.00121 -0.00024 -0.00014 0.00039 -0.00125 0.00055 0.00049 0.00054 0.00158 -0.01259 0.00513 0.01459 -0.00213 0.02299 -0.07206 0.03285 -0.00541 -0.00840 0.23667 -0.17176 -0.00568 -0.12863 0.06765 -0.08641 -0.21239 0.01026 -0.20632 -0.00214 0.31869 -0.01528 0.42453 0.05451 0.04440 0.05508 0.78716 -0.44237 -0.44019 0.18587 0.81098 -0.76278 0.46146 0.21373 -0.05645 -0.32074 0.15774 -0.72318 -0.01763 -0.03284 0.01673 0.08538 -0.00248 -0.00020 0.00050 0.00005 0.01369 -0.01150 -0.00512 0.03011 0.00305 -0.08180 -0.06688 0.07575 -0.00403 -0.00031 -0.00741 0.18489 0.00242 -0.21527 0.27163 -0.47435 0.00045 0.11225 -0.33841 -0.00786 0.38411 -0.06557 0.51264 -0.38144 0.51136 -1.01570 0.28801 -0.39811 -0.38674 -0.02943 -0.78056 0.17477 -0.14324 -0.26685 -0.05800 -0.20941 1.04263 -0.75185 -0.00708 -0.02791 0.11863 0.09080 0.00004 -0.00002 -0.00001 0.00012 -0.00032 0.00047 -0.00114 -0.00085 0.06294 0.00449 0.00290 0.00245 -0.07499 -0.26790 -0.00357 0.00880 -0.29048 -0.00164 0.00042 -0.00515 0.01787 -0.05248 -0.00720 0.08115 0.00249 0.00217 0.03183 0.05256 0.00002 0.03819 0.19414 0.64394 -0.59380 -1.11211 0.00974 -0.07247 -0.10718 0.11585 0.14214 0.02535 -0.00249 0.02554 -0.00529 0.00101 -0.00103 -0.00297 -0.00811 0.58048 0.00000 0.00001 -0.06666 -0.08970 0.03968 0.05562 0.00209 -0.04331 0.05007 -0.01921 -0.00109 0.00014 -0.00051 0.00302 0.00003 0.01163 -0.02416 0.02728 -0.03160 -0.01297 -0.01344 0.00130 0.04025 0.00082 0.01385 0.01762 -0.02076 0.00780 0.00852 -0.00880 -0.00566 0.00205 0.00110 0.00544 -0.00054 -0.00956 0.00592 0.00435 0.10419 0.10994 -0.00373 -0.00880 -1.22402 1.22342 -0.00639 0.45930 0.00004 0.00005 -0.08854 -0.11930 0.05297 0.07434 0.00275 -0.05775 0.06694 -0.02554 -0.00149 0.00022 -0.00052 0.00383 0.00004 0.01605 -0.03294 0.03637 -0.04201 -0.01778 -0.01601 0.00184 0.05475 0.00134 0.01667 0.02456 -0.02866 0.00864 0.01463 -0.01183 -0.00787 0.00331 0.00106 0.00921 -0.00168 -0.01603 0.00886 0.00682 0.17448 0.18358 0.00076 0.00608 1.33208 -1.33462 -0.00034 0.00860 -0.00018 -0.00043 0.25743 0.34937 -0.15762 -0.22027 -0.00719 0.16596 -0.19598 0.07251 0.00512 -0.00142 -0.00458 -0.00446 -0.00015 -0.05251 0.10217 -0.09735 0.10815 0.05880 -0.00885 -0.00781 -0.16880 -0.00880 0.01224 -0.07955 0.08468 0.02901 -0.11718 0.03514 0.03354 -0.01985 0.01392 -0.08051 0.01882 0.13509 -0.05105 -0.01596 -1.50789 -1.60057 0.02164 0.00604 -0.31248 0.33302 0.00068 -0.00742 0.00121 0.00070 0.17463 0.27401 -0.14570 -0.25214 -0.01500 0.23819 -0.26210 0.09114 0.00224 0.00647 0.08841 -0.11473 0.00079 -0.15299 0.36132 -0.47686 0.60223 0.16247 0.79208 -0.00303 -0.64806 0.07475 -1.19926 -0.55803 0.73700 -0.48314 0.08723 0.00777 -0.25553 -0.07083 -0.48285 0.46818 -0.05889 -0.39808 -0.02133 -0.45287 2.92573 3.20499 -0.03660 -0.06200 0.37000 -0.42792 -0.00003 0.00078 -0.00005 -0.00007 0.06475 0.08243 0.03575 0.07711 0.00060 0.04462 0.20492 -0.09139 -0.00801 0.01934 0.50315 0.42553 -0.00988 -0.13624 0.08293 0.04475 0.16799 0.05782 0.06335 -0.00573 -0.22545 0.04180 0.10112 0.15003 -0.27836 -0.19243 -0.36826 -0.35272 -0.36673 -0.09847 0.34888 0.28631 -0.11909 -0.08103 -0.05602 -0.08307 -0.00836 -0.01297 0.00342 0.00307 -0.00119 0.00355 0.00008 -0.00147 0.00018 0.00003 -0.13531 -0.12678 0.03703 -0.10959 -0.01472 0.27657 -0.21959 0.21588 0.00847 0.00686 0.05680 0.35008 -0.00433 0.22716 -0.18294 0.29508 -0.19950 -0.05515 -0.17462 0.00159 0.16052 0.18980 -0.35069 -0.13033 0.12689 -0.55376 0.09629 0.18672 0.19615 0.00287 0.45711 -0.02931 -0.06484 -0.03303 0.05992 0.07801 -0.04525 0.03706 -0.00217 -0.00886 0.00104 -0.00675 0.00000 -0.00002 0.00000 -0.00003 -0.00140 -0.00185 0.00058 -0.00295 0.23414 0.01514 -0.00634 -0.00138 -0.21276 0.54397 -0.01179 -0.01978 -0.45312 -0.00347 -0.00306 0.00847 0.04312 -0.02470 -0.04480 -0.07977 0.02351 0.00162 0.03591 0.23648 0.18444 -0.03479 -0.14206 0.43507 -0.41037 0.53690 0.01161 0.04101 0.02407 -0.01139 0.07497 -0.00755 -0.00482 0.00341 0.00121 -0.00024 -0.00014 -0.00037 0.00058 -0.00118 0.00048 0.00060 0.00118 0.01215 0.00478 0.01391 -0.00220 0.02425 0.07006 -0.03244 -0.00531 0.00850 0.23689 0.17600 -0.00572 -0.12089 0.05062 0.04805 0.22644 0.02160 0.19681 -0.00090 -0.31288 -0.01438 -0.43267 0.00857 0.07261 0.04167 0.70250 0.51805 0.47244 0.19569 -0.73845 -0.84317 0.47037 0.22216 -0.00042 -0.31180 0.13834 0.69981 -0.02010 -0.03180 0.01458 -0.08275 0.00011 0.00251 -0.00050 -0.00005 -0.01372 -0.01181 0.00516 -0.03005 -0.00300 0.08084 -0.06761 0.07750 0.00408 -0.00058 0.00121 0.18081 -0.00224 0.21723 -0.27276 0.39693 -0.27713 -0.12404 -0.32672 0.00532 0.38357 0.06995 0.40996 0.44383 -0.56057 1.04957 -0.19499 -0.40956 -0.37523 0.04011 -0.75147 -0.22774 0.11637 0.26878 -0.14081 0.22275 -1.02937 -0.77068 0.00695 0.02824 -0.11822 0.09255 -0.00002 0.00004 -0.00001 0.00012 -0.00032 -0.00047 -0.00113 -0.00083 0.06337 0.00449 -0.00289 -0.00246 -0.07280 0.26822 -0.00377 -0.00886 -0.29006 -0.00162 0.00017 -0.01240 -0.00981 -0.04639 0.00662 0.07901 -0.00259 0.00202 -0.03782 0.03185 -0.00791 0.03935 0.23982 -0.58250 0.57535 -1.15463 -0.01372 -0.07929 -0.09938 0.06069 -0.14211 0.02542 -0.00227 -0.02384 -0.00528 0.00098 -0.00100 0.00287 0.00001 0.00001 0.59302 0.00001 -0.10521 -0.00009 -0.04188 -0.07778 -0.00066 0.02158 0.00004 0.00008 0.00002 0.00000 0.00402 0.00003 0.00127 -0.08549 0.02866 -0.04296 0.01411 0.01462 -0.00099 -0.00146 0.00017 -0.00118 -0.00430 0.03434 -0.05027 0.00582 0.03558 0.00279 0.00240 0.01448 0.00097 0.01216 -0.04606 0.01217 -0.00269 0.11855 -0.00615 0.00064 -0.01108 -1.76106 0.01198 0.00011 0.00006 0.00006 0.44336 0.00008 -0.13556 -0.00011 -0.05436 -0.10191 -0.00086 0.02872 0.00006 0.00011 0.00005 0.00000 0.00536 0.00003 0.00165 -0.11198 0.03627 -0.05922 0.01939 0.01993 -0.00140 -0.00214 0.00024 -0.00117 -0.00647 0.05186 -0.07637 0.00758 0.05645 0.00441 0.00380 0.02339 0.00165 0.01814 -0.07595 0.02009 -0.00447 0.19928 -0.00735 0.00108 0.00707 1.92310 -0.01773 -0.00017 -0.00016 -0.00016 0.01329 -0.00044 0.40709 0.00029 0.16740 0.33235 0.00270 -0.10809 -0.00034 -0.00053 -0.00136 0.00000 -0.00767 0.00003 -0.00453 0.31423 -0.06063 0.23031 -0.07419 -0.07407 0.00645 0.01197 -0.00107 -0.02342 0.04181 -0.34081 0.51572 -0.06050 -0.38857 -0.03156 -0.02896 -0.18837 -0.01629 -0.07331 0.70073 -0.20992 0.04586 -1.99960 0.22674 -0.01213 0.01912 -0.46298 0.02424 0.00043 0.00229 0.00233 -0.01087 0.00234 0.22314 0.00055 0.12887 0.31762 0.00831 -0.08609 0.00055 0.00048 0.00617 -0.00008 -0.08570 -0.00128 -0.01409 1.56246 -0.74553 0.29121 -0.11206 -0.18159 0.00915 -0.00537 -0.00397 0.61524 -0.07405 0.62530 -1.01529 1.42125 -0.86948 -0.01891 0.02586 0.11770 0.02375 -0.36770 -1.74549 0.72269 -0.14376 4.69439 -2.45312 0.03479 -0.10811 0.59387 -0.26588 -0.00207 0.00012 0.00012 -0.00021 -0.00012 -0.10140 0.00394 0.32135 0.10404 -0.01548 0.46552 0.00588 -0.00065 0.00713 -0.00005 -0.12219 -0.00035 0.00600 0.28125 0.18815 -0.44470 0.13070 0.08676 -0.00962 -0.00674 0.00952 -0.70033 -0.03927 0.24728 -0.33274 -0.18031 -0.05912 -0.00962 -0.00979 0.00040 0.01424 -0.41478 0.16109 0.05306 -0.00534 -0.20415 0.05055 -0.00201 0.00151 -0.01448 -0.00403 0.00002 0.00010 -0.00010 0.00000 0.00000 0.00091 0.35293 -0.00347 -0.00143 0.00015 -0.00557 0.39179 -0.23542 -0.00006 -0.00050 0.00141 -0.01126 -0.00009 -0.00395 0.00190 -0.06978 -0.26163 -0.00958 -0.34882 -0.00114 0.65789 0.01194 -0.76538 -0.04914 0.03577 0.00210 0.01420 -0.17242 -0.24168 0.00107 -0.13807 0.00114 -0.00813 -0.00043 0.01982 0.00674 -0.00189 -0.19737 0.00001 0.00023 -0.00009 0.00545 0.00000 0.00000 0.00002 0.00001 0.00390 0.00002 -0.00020 -0.00507 0.52652 0.02328 0.00001 -0.00005 -0.27236 0.00064 0.00318 -0.00003 0.61583 0.01533 -0.02179 0.03196 -0.01454 0.18204 -0.00058 -0.02934 0.00012 0.01665 -0.01993 0.63577 0.43912 -0.01868 0.03172 0.00124 0.00128 -0.33818 -0.00165 -0.00767 -0.03761 -0.03035 -0.00100 0.02566 -0.01498 0.00026 -0.00062 0.00065 -0.00078 -0.00001 -0.00221 -0.00223 -0.00197 0.00056 0.03885 0.00010 0.04371 0.07112 -0.00141 0.06752 0.00074 0.00037 -0.00147 -0.00013 0.16746 0.00174 0.00525 0.25567 0.27853 -0.99345 0.29354 0.20950 -0.03226 -0.01849 0.01673 0.39863 0.21605 -1.40746 1.80550 -0.23646 -0.81939 -0.04227 -0.01176 -0.28053 -0.06894 1.63694 -1.43458 -0.56844 0.06883 1.57906 2.11906 -0.00547 -0.04983 0.13589 0.24197 0.00249 -0.00294 0.00287 0.00004 -0.00006 -0.00024 -0.01239 0.00043 -0.00004 0.00009 -0.00232 0.03651 0.01197 -0.00007 -0.01998 -0.00533 0.17662 0.00005 -0.00367 -0.00546 -0.10713 -0.43396 -0.02354 -1.59962 -0.00669 0.84766 -0.00001 2.70047 0.18392 -0.14030 0.03228 -0.00223 0.19708 0.79937 -0.00701 1.05710 -0.00451 0.06292 0.00547 0.05420 -0.02314 0.00605 -2.62750 0.00288 -0.00285 -0.00058 0.32490 -0.00002 -0.00002 0.00002 -0.00007 -0.00013 0.00000 0.00213 0.00046 0.17791 0.00462 -0.00001 -0.00003 -0.12272 0.00286 -0.01326 -0.00012 0.31959 0.01766 -0.06706 0.05519 -0.02691 0.33798 0.00072 -0.33006 0.00019 -0.00331 0.03875 -1.25287 -0.88049 0.06111 -0.19145 -0.01290 -0.00388 1.51426 0.00767 0.01760 0.18922 0.05848 0.00141 -0.08570 0.03413 -0.00137 0.00401 -0.00274 0.00189 0.00008 0.00000 0.00000 0.00000 0.60036 -0.01607 -0.00010 -0.10513 0.06397 0.00068 0.02114 0.00030 0.00030 0.00162 0.00000 0.02147 -0.00010 -0.00081 0.04259 -0.08017 -0.04716 0.01201 -0.00412 -0.00006 -0.00126 -0.00023 -0.04404 -0.00152 0.00929 -0.00840 -0.01165 0.04911 0.00255 0.00074 -0.00165 -0.00394 0.10824 0.09282 0.00298 -0.00010 0.00499 -0.02213 -0.00075 -1.76129 0.01081 0.00543 -0.00017 0.00004 0.00005 0.00008 0.43412 -0.02044 -0.00013 -0.13261 0.08108 0.00089 0.02772 0.00039 0.00039 0.00207 0.00000 0.02864 -0.00012 -0.00119 0.05665 -0.10772 -0.06223 0.01585 -0.00543 -0.00011 -0.00166 -0.00032 -0.06204 -0.00282 0.01802 -0.01808 -0.01559 0.08700 0.00473 0.00169 -0.00024 -0.00641 0.18108 0.13846 0.00115 0.00037 -0.00010 -0.03709 -0.00131 1.93383 -0.01665 -0.01007 0.00032 -0.00037 -0.00040 -0.00077 0.01889 0.05696 0.00044 0.37271 -0.22342 -0.00308 -0.08334 -0.00099 -0.00128 -0.00559 -0.00002 -0.09297 -0.00018 0.00694 -0.17858 0.33299 0.14427 -0.03611 0.01905 0.00046 0.00308 0.00161 0.29757 0.03301 -0.22342 0.25067 0.06770 -0.98611 -0.05806 -0.02713 -0.06373 0.05697 -1.77762 -1.05578 0.10563 -0.02236 0.43913 0.43360 0.02021 -0.49528 0.04562 0.03606 -0.00143 0.00178 0.00192 0.00546 -0.01765 -0.01287 -0.00045 0.28935 -0.28973 -0.00148 -0.06221 -0.00220 -0.00080 -0.01082 0.00006 -0.29541 0.00442 -0.01300 -0.46086 2.07819 1.78148 -0.47266 0.02111 0.00795 0.05345 -0.00115 -0.02931 -0.20510 1.49062 -1.80524 -0.02463 3.32383 0.19043 0.08895 0.49019 -0.05675 2.99682 4.07499 0.07217 0.02688 -3.36845 -1.79194 -0.08213 0.74379 -0.32318 -0.17841 0.00580 -0.00005 -0.00005 -0.00046 -0.00061 -0.04350 0.00003 -0.09918 -0.24337 0.00475 -0.27197 0.00045 0.00210 -0.01373 0.00021 0.27635 -0.00081 -0.01272 0.49309 0.18804 0.24810 -0.06847 0.04484 -0.01130 0.00142 0.00017 -0.88248 0.02804 -0.23283 0.30082 0.07089 -0.06926 0.00072 0.00338 -0.00532 -0.01141 0.23873 -0.52391 -0.12069 0.00876 0.36511 0.01379 0.00495 -0.00440 0.02792 0.00367 -0.00034 0.00015 -0.00014 0.00000 0.00002 0.00046 0.02170 0.00156 0.00092 0.00004 -0.00057 0.28857 0.46985 -0.00002 0.01261 0.00072 -0.10552 0.00002 -0.00644 0.01370 -0.15449 -0.52757 -0.01450 -0.38119 -0.00174 -0.71483 0.00366 -0.17841 -0.00967 0.00653 -0.00792 0.00321 0.01212 -0.13911 0.00315 -0.17320 0.00659 -0.01548 0.00496 -0.52124 -0.01971 0.00506 0.22288 -0.00029 -0.00027 -0.00001 -0.02101 0.00000 0.00000 0.00001 0.00008 0.00037 0.00000 0.00430 -0.00795 0.28454 0.00146 -0.00002 0.00002 0.47535 -0.00366 0.01947 0.00019 -0.01945 -0.00510 0.07739 -0.03695 0.02414 -0.49751 0.00651 -0.86810 0.00017 -0.02233 -0.00009 0.00855 0.01818 -0.03705 0.02166 -0.00842 0.01069 -0.13637 -0.00324 0.07676 -0.11837 0.46875 0.01022 -0.07675 0.03904 -0.00022 -0.00072 -0.00048 0.00073 0.00001 -0.00065 -0.00068 -0.00211 0.00011 0.02670 0.00013 0.01384 0.00785 0.00179 -0.07972 -0.00026 0.00002 -0.00785 0.00061 0.10898 0.00071 -0.00705 1.06840 0.64806 -0.67839 0.19133 0.13423 0.01833 -0.01001 0.00019 1.23836 -0.01200 0.05832 -0.11459 0.11858 0.17761 0.01170 0.00579 0.08862 0.00846 0.17157 0.08228 0.18774 -0.02170 1.08023 0.49891 0.00809 0.00178 0.12190 0.06325 -0.00025 0.00048 -0.00037 -0.00003 -0.00010 0.00006 0.01738 -0.00034 -0.00190 -0.00007 0.00360 0.05607 0.11717 0.00021 0.06024 0.00781 0.00303 -0.00027 -0.01969 0.04723 -0.34897 -1.17557 -0.01471 2.51306 0.01378 0.11509 -0.02884 -0.94350 -0.06299 0.04758 -0.02189 0.00110 -0.28043 -0.79850 -0.00283 0.24452 0.05224 -0.02170 -0.01786 1.30446 0.06054 -0.07364 0.31653 0.00340 0.00203 -0.00551 -0.04985 0.00019 0.00019 -0.00022 -0.00043 0.00192 -0.00001 -0.00061 -0.00858 0.05291 0.01643 0.00007 0.00018 0.13141 -0.00985 0.04480 0.00057 0.00252 -0.04278 0.29077 -0.20327 0.11280 -1.82507 0.00002 1.50967 -0.00128 -0.05362 -0.02329 0.80957 0.59299 -0.11847 -0.08739 -0.02958 0.01781 -0.46542 -0.00998 0.09915 0.01062 -1.30421 -0.02517 0.36362 -0.32229 0.00069 0.01506 0.01472 -0.02205 -0.00001 -0.00008 -0.00010 -0.00026 -0.00061 0.00792 0.00371 0.08882 -0.11090 -0.06297 -0.07391 0.10062 0.19953 -0.13718 0.00209 0.02175 -0.05247 0.04427 -0.02516 -0.04645 0.01838 0.13947 -0.09574 -0.05906 0.03109 -0.03890 -0.03397 -0.00686 -0.07245 0.09951 -0.11584 -0.25471 -0.18286 -0.01751 -0.05239 -0.03023 0.04554 0.50666 0.81740 0.99893 0.36969 0.13973 -0.02289 0.03033 0.01551 0.00847 0.00043 -0.00008 0.00006 -0.00048 0.00400 -0.00224 -0.00460 -0.00519 -0.04188 -0.03401 -0.02287 0.05837 0.12858 -0.08932 -0.05018 0.08780 -0.06608 0.08523 -0.14111 -1.04588 -0.25755 1.50909 -1.11160 -1.11470 0.12787 0.41497 -0.24511 0.40253 0.02358 0.39733 -0.03564 -0.78334 0.17308 0.45125 -0.26935 -0.07268 -0.97700 -1.22420 -1.28644 -1.79367 0.28691 -0.03519 -0.00275 -0.17759 0.02823 -0.00190 0.00735 -0.00010 -0.00009 -0.00025 -0.00059 0.00793 -0.00387 0.08846 -0.11055 -0.05075 -0.07146 -0.10884 -0.21464 -0.11112 -0.00104 0.02168 0.05587 0.03587 -0.02642 -0.04271 -0.06109 -0.13665 -0.08499 0.06474 0.02602 0.04180 -0.03768 0.02931 -0.07170 0.10093 -0.13001 -0.27222 0.13064 0.00613 -0.05430 0.01998 0.07194 0.48084 0.71164 -1.10286 0.31780 0.16383 0.03341 0.02980 0.01482 0.00937 -0.00072 0.00014 -0.00006 -0.00054 0.00389 -0.00189 0.00533 -0.00559 -0.04356 -0.02769 -0.01735 -0.06204 -0.13782 -0.07131 0.04486 0.09656 0.06783 0.06933 -0.15733 -0.98105 -1.04527 -1.22548 -0.95942 1.20533 0.11222 -0.45183 -0.26761 -0.38380 -0.07162 0.40609 -0.04662 -0.77297 -0.28561 -0.52024 -0.24433 0.10958 -0.93814 -1.23474 -1.10355 1.91262 0.40531 -0.12673 0.03953 -0.17357 0.03225 -0.00798 -0.01136 -0.00003 -0.00004 -0.00034 -0.00072 0.00792 0.00032 0.09161 -0.11357 0.11852 -0.07261 0.00698 0.01439 0.24536 -0.00106 0.02401 -0.00396 -0.07844 -0.02461 -0.06658 0.00522 0.00295 0.15826 -0.00480 -0.05862 -0.00242 -0.00915 0.00847 -0.05956 0.07278 -0.02084 -0.24948 -0.01046 -0.03877 -0.14679 -0.00062 -0.18525 0.81345 -0.97725 0.02192 0.67182 -0.04459 0.00345 0.03345 0.02042 0.00130 -0.00013 -0.00031 -0.00033 -0.00010 0.00456 -0.00477 -0.00014 -0.00223 -0.03257 0.06155 -0.04810 0.00439 0.00920 0.17044 0.00523 0.03499 -0.00692 -0.14226 -0.07567 -1.43871 -0.31159 0.11699 1.85328 -0.08710 -0.29693 0.02835 -0.16578 0.06637 -0.60871 -0.03136 0.04541 -0.60607 -0.00815 0.01441 0.19851 0.01683 -0.91927 -1.48103 1.95016 -0.07287 -0.41978 0.54654 0.01415 -0.19760 0.00383 0.03511 -0.00094 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 H 1S 2S 6 H 1S 2S 7 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 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.13279 0.85882 0.99412 0.92315 1.28122 0.97935 1.02043 0.39915 0.24255 0.36405 1.13278 0.85882 0.99390 0.92366 1.28888 0.97032 1.02211 0.40424 0.23670 0.36394 1.15975 0.83064 0.91721 0.55120 1.00408 0.93625 0.95204 0.14908 0.04852 0.30313 1.17430 0.81438 0.75160 0.67487 0.71492 0.99377 0.97466 0.05012 0.20333 0.19951 0.50526 0.23138 0.50544 0.23205 0.50380 0.22774 Mulliken charges: 1 1 2 3 4 5 6 7 O O N C H H H -0.195639 -0.195346 0.148118 -0.551458 0.263363 0.262502 0.268460 0.00000 1.52758382e+00 -1.28174274e-02 7.64941835e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8827 -0.0326 0.0194 3.8829 -21.7457 -26.9993 -21.6170 -0.0383 0.0991 -0.0010 1.7083 -3.5453 1.8370 -0.0383 0.0991 -0.0010 -1.2819 -0.1990 1.1348 1.5334 0.0676 0.1069 -1.5440 0.2061 -0.9545 -0.0095 -145.6441 -115.7102 -23.6589 0.1369 0.3590 -0.3080 0.0349 1.9970 -0.0108 -42.1134 -26.2458 -22.0011 -0.0367 -1.7655 0.3560 0 -244.7348733 1.947E-9 4.098E-4 1.2700488,-2.6358275,1.3657787,-0.0284952,0.0736936,-0.0007649 C01 [X(C1H3N1O2)] 1.5275838 -0.0128174 0.0076494 @ 0.000306531 -0.000289580 0.000010564 0.000330463 0.000242816 0.000009434 -0.001419068 0.000045003 -0.000083692 0.000979261 -0.000021441 -0.000047747 -0.000095300 -0.000196209 0.000163078 -0.000113066 0.000231261 0.000138360 0.000011180 -0.000011850 -0.000189997 58.0162 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:7O1O1NCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000006375 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CH3NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 58.0162 0 1 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:7O1O1NCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23788.inp" -scrdir="/scratch/" chk=000006375-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 000006375 1 2 3 4 5 6 7 16 16 14 12 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 1 1 1 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| 0.001418 0.000409 0.019666 0.008151 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.364081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 120.4783315406 46 108 46 16 16 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 58.0162 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:7O1O1NCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; 0.000000 2.283359 0.000000 1.286122 1.286357 0.000000 2.396668 2.394190 1.513592 0.000000 3.229185 2.527260 2.130118 1.098912 0.000000 2.504827 3.249058 2.131266 1.098496 1.825783 0.000000 2.909188 2.853831 2.121801 1.102449 1.803916 1.806959 0.000000 CH3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 58.0162 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:7O1O1NCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; 11.2287328 10.0389138 5.4881276 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= 465 NPrTT= 2439 LenC2= 463 LenP2D= 1967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 1.02D-02 NBF= 46 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 46 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -244.518369253481 -244.598085832751 -0.079716579270 -244.724992963065 -0.126907130314 -244.731397299893 -0.006404336829 -244.727632644362 0.003764655531 -244.732842493713 -0.005209849351 -244.734863025965 -0.002020532252 -244.734864802548 -0.000001776583 -244.734873289093 -0.000008486545 -244.734873295953 -0.000000006860 -244.734873286657 0.000000009296 -244.734873296202 -0.000000009545 -244.734873297582 -0.000000001381 -244.734873297669 -0.000000000087 -244.734873297670 -0.000000000001 -244.734873297670 0.000000000000 -244.734873298 16 2.438000473928e+02 -8.161599797280e+02 2.071467274969e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1475465. IVT= 25540 IEndB= 25540 NGot= 939524096 MDV= 938913736 LenX= 938913736 LenY= 938911179 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= 1081 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 939523976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1450458. 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.00D-15 4.17D-09 XBig12= 1.56D+02 1.16D+01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.00D-15 4.17D-09 XBig12= 1.97D+02 4.02D+00. 21 vectors produced by pass 2 Test12= 2.00D-15 4.17D-09 XBig12= 9.34D-01 2.79D-01. 21 vectors produced by pass 3 Test12= 2.00D-15 4.17D-09 XBig12= 3.27D-04 3.88D-03. 15 vectors produced by pass 4 Test12= 2.00D-15 4.17D-09 XBig12= 1.73D-08 2.60D-05. 3 vectors produced by pass 5 Test12= 2.00D-15 4.17D-09 XBig12= 4.60D-13 1.84D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 102 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 26.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 26.681 0.153 35.715 0.431 -0.004 16.139 40.414 0.765 119.881 0.887 -0.011 22.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT38.300S 2017-04-14T12:47:31.000+02:00 -18.81241 -18.81209 -14.21919 -9.96875 -1.12105 -0.96708 -0.75372 -0.57219 -0.49217 -0.48072 -0.46122 -0.40620 -0.39116 -0.27985 -0.26182 -0.24707 -0.13505 0.03381 0.08406 0.12228 0.12351 0.13809 0.19516 0.20844 0.24618 0.27983 0.45608 0.46326 0.46934 0.58290 0.62220 0.63246 0.66363 0.70193 0.76645 0.84152 0.86962 1.01708 1.04122 1.17924 1.52356 1.63961 22.46712 31.19505 41.42357 41.49981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 O O N C H H H -0.195639 -0.195346 0.148117 -0.551457 0.263364 0.262501 0.268460 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 O O N C -0.195639 -0.195346 0.148117 0.242868 0.00000 1.52759911e+00 -7.30950981e-03 1.10905511e-02 2.66811171e+01 1.52844635e-01 3.57154746e+01 4.30949592e-01 -3.90233302e-03 1.61388760e+01 -16.7009 -0.0010 -0.0010 -0.0010 5.0832 8.4096 62.0202 445.9429 557.3056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.3348 445.9427 557.3054 606.6067 849.7284 1070.8911 1105.2543 1248.5984 1394.0555 1408.0027 1451.8298 1464.6877 3025.1657 3138.8490 3169.9075 1.0865 3.3573 3.9702 7.1403 9.5317 1.4578 1.4630 10.1348 1.1906 2.7319 1.0494 1.4059 1.0308 1.1013 1.1071 0.0023 0.3934 0.7265 1.5480 4.0549 0.9850 1.0530 9.3092 1.3632 3.1910 1.3032 1.7770 5.5580 6.3932 6.5544 0.1125 0.3266 2.4801 17.3578 9.2159 10.4069 2.3699 91.2512 4.0606 188.9939 23.5574 16.0213 0.8320 5.3461 1.7868 8 8 7 6 1 1 1 -0.01 0.00 -0.05 0.01 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.29 -0.48 0.01 -0.23 0.50 0.01 0.61 -0.04 0.22 0.05 -0.01 -0.22 0.05 0.01 0.00 0.16 0.00 0.00 -0.22 0.00 0.41 -0.43 -0.08 -0.44 -0.42 0.08 0.03 -0.31 0.00 0.05 -0.03 0.14 0.05 0.03 0.15 -0.02 0.00 -0.41 -0.08 0.00 0.02 0.26 0.00 0.24 0.19 -0.02 0.28 -0.70 0.02 0.22 -0.25 0.23 0.05 -0.25 -0.23 0.05 0.11 0.00 -0.13 0.45 0.00 0.01 0.49 0.01 0.04 0.48 -0.02 0.06 0.22 0.00 0.08 0.06 0.39 0.00 0.05 -0.39 0.00 0.34 0.00 0.01 -0.46 0.00 -0.01 -0.36 -0.02 0.04 -0.35 0.03 0.03 -0.31 0.00 -0.05 0.05 0.06 0.00 -0.05 0.06 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 -0.63 0.15 0.08 0.67 0.13 -0.07 -0.04 0.25 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.12 0.01 0.00 -0.15 0.39 0.10 0.26 0.32 -0.09 0.29 -0.73 -0.01 0.09 -0.22 -0.27 0.00 -0.22 0.28 0.00 0.62 -0.01 0.00 -0.21 0.00 -0.03 0.28 -0.06 0.20 0.28 0.08 0.17 0.26 0.01 -0.15 -0.01 -0.02 0.00 -0.02 0.02 0.00 0.06 -0.01 0.00 0.10 0.00 0.00 -0.53 0.15 -0.15 -0.52 -0.17 -0.10 -0.55 -0.01 0.19 0.06 0.12 0.00 -0.05 0.12 0.00 0.00 -0.29 0.00 -0.01 0.11 0.00 -0.01 -0.18 -0.39 0.08 -0.07 0.35 0.03 -0.74 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 0.06 0.22 -0.40 -0.45 0.19 0.35 -0.54 -0.34 0.05 0.13 -0.02 -0.05 0.00 0.02 -0.05 0.00 0.00 0.15 0.00 0.00 0.03 0.00 -0.35 -0.09 -0.38 0.39 -0.01 0.35 -0.02 -0.64 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 -0.16 -0.42 0.27 -0.15 0.44 0.22 -0.19 -0.04 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 0.17 0.44 -0.25 0.13 -0.38 -0.16 -0.21 -0.04 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.21 -0.53 0.35 0.23 -0.63 -0.31 -0.01 0.02 -0.04 298.150 1.00000 1 2 3 4 5 6 7 8 8 7 6 1 1 1 15.99491 15.99491 14.00307 12.00000 1.00783 1.00783 1.00783 61.01638 160.72528 179.77455 328.84462 0.99998 -0.006 9.7E-4 0.006 0.99998 0.0 -9.7E-4 1.0E-5 1.0 asymmetric 1 0.53889 0.48179 0.26339 11.22873 10.03891 5.48813 125584.9 85.37 641.61 801.84 872.77 1222.57 1540.77 1590.21 1796.45 2005.73 2025.80 2088.86 2107.36 4352.53 4516.10 4560.78 0.047833 0.052247 0.053192 0.020566 -244.687041 -244.682626 -244.681682 -244.714308 32.786 13.160 68.667 0.000 0.000 0.000 0.889 2.981 38.245 0.889 2.981 23.767 31.008 7.199 6.654 1 0.597 1.974 4.479 2 0.805 1.370 0.808 3 0.913 1.124 0.529 4 0.965 1.018 0.438 0.347117e-09 -9.459524 -21.781358 0.348319e+13 12.541977 28.878969 0.531011e-21 -21.274897 -48.987260 1 0.348056e+01 0.541649 1.247194 2 0.385813e+00 -0.413623 -0.952401 3 0.279613e+00 -0.553442 -1.274347 4 0.244482e+00 -0.611754 -1.408615 0.532849e+01 0.726604 1.673068 1 0.401629e+01 0.603825 1.390359 2 0.113155e+01 0.053673 0.123586 3 0.107287e+01 0.030548 0.070340 4 0.105657e+01 0.023899 0.055029 0.100000e+01 0.000000 0.000000 0.187338e+08 7.272625 16.745838 0.348938e+05 4.542748 10.460064 000006375 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8828 -0.0186 0.0282 3.8829 -22.2385 -26.9995 -21.6165 -0.0156 0.1021 -0.0003 1.3796 -3.3813 2.0017 -0.0156 0.1021 -0.0003 2.9014 -0.2368 1.0401 3.2492 0.0394 0.0697 -0.1755 0.1862 -0.9861 -0.0062 -145.8515 -115.7155 -23.6359 0.0593 0.1925 -0.3286 0.0166 1.8008 0.0033 -42.4057 -26.1463 -22.0089 -0.0220 -1.7465 0.3281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -244.7348733 2.056E-9 4.094E-4 0.0478328 0.0522474 C01 [X(C1H3N1O2)] 1.5275839 -0.0128186 0.007649 -0.5131274 -0.2209448 0.0049284 -0.0176757 -0.770495 -0.0002308 -0.0056864 0.0052773 -0.2159183 -0.5140144 0.2161373 0.0048448 0.014274 -0.7767521 -0.0000281 -0.0060298 -0.0052019 -0.2179605 1.0151315 0.0024256 -0.0100663 0.0041994 1.3144679 0.000331 0.0266895 -0.0001376 0.1032309 -0.1691885 -0.0010406 -0.0206903 -0.0117469 0.0807351 0.0001627 -0.0827855 0.0007062 0.166602 0.0545625 0.0067945 0.0057208 -0.0300737 0.0180338 0.0893119 0.0500006 0.0678534 0.0917406 0.0502718 -0.0055003 0.0045089 0.0392017 0.0016517 -0.077084 0.0433948 -0.0589416 0.1099908 0.0763645 0.0021283 0.0107536 0.0018211 0.1323585 -0.0124627 -0.0255832 -0.0095558 -0.0376854 26.6842246|0.1853715|35.7142557|0.4071971|-0.004238|16.1369874 0.18925917 0.17328639 0.41696500 -0.00401332 -0.00344953 0.02001337 0.03756069 -0.01205932 -0.00053050 0.18165980 0.00919660 -0.09176629 -0.00053931 -0.16833693 0.42406697 -0.00052511 0.00053451 0.02032279 -0.00397613 0.00357529 0.02058667 -0.19373176 -0.14113762 0.00299471 -0.18758072 0.13860427 0.00295055 0.55396462 -0.13786429 -0.31730798 0.00319423 0.13521768 -0.32281674 -0.00328676 0.00202643 0.72151447 0.00288572 0.00212495 -0.05918075 0.00284271 -0.00219377 -0.05984528 -0.00161567 0.00005130 0.20368802 -0.02771458 -0.01884717 0.00110057 -0.02649062 0.01931626 0.00111942 -0.11957978 0.00023004 -0.00188841 0.37249979 -0.04101847 -0.01139449 -0.00136266 0.04176071 -0.01265360 0.00134241 0.00101502 -0.07421765 0.00001895 0.00024727 0.62069936 0.00263740 -0.00038344 0.01838942 0.00258687 0.00032835 0.01763782 0.00118554 0.00003612 -0.08793033 -0.01162381 0.00009995 0.55475533 -0.00648282 -0.00031326 -0.00141453 0.00200160 0.00098046 -0.00186652 -0.01669334 -0.03098642 0.01952891 -0.06905417 -0.05962894 0.04195671 0.08153220 -0.00058738 0.00228373 0.00069836 0.00187387 0.00134893 -0.00042015 0.00296370 -0.00322823 -0.00220153 -0.07053780 -0.22519158 0.11448803 0.07452041 0.23763141 -0.00170185 -0.00138908 0.00065320 0.00000069 -0.00159227 0.00023647 -0.00404098 0.00082966 0.00020271 0.04824461 0.11290837 -0.11771619 -0.04745702 -0.12285922 0.12245734 0.00203722 -0.00125947 -0.00151954 -0.00692757 0.00060241 -0.00111830 -0.01555766 0.03346393 0.01571341 -0.06746247 0.06132042 0.03246776 0.00447011 -0.00876441 -0.00495187 0.07932930 -0.00188264 0.00177614 0.00038232 0.00045410 0.00253258 -0.00073548 -0.00355923 -0.00392010 0.00182255 0.07369360 -0.25358103 -0.09913186 0.00781518 -0.01484156 -0.01218655 -0.07706057 0.26832080 0.00005162 0.00142082 0.00022377 -0.00150377 0.00114012 0.00120762 -0.00359678 -0.00052427 -0.00084368 0.03785917 -0.09783927 -0.09299779 -0.00572056 0.01502047 0.00707270 -0.03663922 0.10650327 0.09541119 -0.00092793 0.00033046 0.00338261 -0.00022318 -0.00036308 0.00341609 -0.02082136 -0.00208737 -0.03746667 -0.06219819 -0.00369601 -0.06921047 0.00422642 0.00053162 0.00990642 0.00411107 0.00053955 0.00954954 0.07583317 -0.00113021 -0.00055611 0.00107660 0.00108989 -0.00071185 -0.00100982 0.00008743 -0.00002377 0.00037755 -0.00410221 -0.04366101 -0.01543715 0.00761257 0.00199730 0.02428910 -0.00830231 -0.00028683 -0.02572114 0.00474483 0.04324226 0.00066553 0.00114178 -0.00042180 0.00058014 -0.00071840 -0.00014608 0.00212264 -0.00030028 0.00390931 -0.07481156 -0.01516775 -0.29213826 -0.00502700 -0.00472595 -0.01290623 -0.00395224 0.00334575 -0.01007382 0.08042248 0.01642485 0.31177687 -0.00030450 0.00028992 -0.00001065 -0.00033228 -0.00024180 -0.00000963 0.00141830 -0.00004688 0.00008351 -0.00097753 0.00002138 0.00004815 0.00009503 0.00019606 -0.00016277 0.00011302 -0.00023110 -0.00013810 -0.00001204 0.00001243 0.00018949 0.000304503 -0.000289919 0.000010655 0.000332281 0.000241804 0.000009631 -0.001418298 0.000046884 -0.000083505 0.000977529 -0.000021376 -0.000048153 -0.000095033 -0.000196057 0.000162766 -0.000113021 0.000231096 0.000138097 0.000012040 -0.000012431 -0.000189491 58.0162 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:7O1O1NCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;;