Gaussian 09 GINC-KIMIK2028 CBGUSER 000092216 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.8395 0 1 AuxInfo=1/0/N:5,6,4,2,1,3/CRV:2.3,6.1/rA:10BrBrO1CCC3HHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30817.inp" -scrdir="/scratch/" chk=000092216.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 000092216 1 2 3 4 5 6 7 8 9 10 79 79 16 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 4 5 5 6 4 5 6 5 6 7 8 9 10 1.9544 1.9521 1.227 1.5143 1.5114 1.094 1.094 1.0946 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 1 5 5 6 2 2 2 4 4 8 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 6 7 6 7 7 4 8 9 8 9 9 4 10 10 108.7848 104.1772 107.4641 114.8079 112.0506 109.0287 110.0717 106.3957 105.7686 112.2565 112.9348 109.0114 124.6637 120.1184 115.1591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 2 8 9 2 8 9 2 8 9 3 10 3 10 3 10 179.2552 -62.4344 61.3009 63.0096 -178.68 -54.9447 -62.0736 56.2368 179.9721 -96.414 80.7858 22.4454 -160.3549 149.0948 -33.7054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 10 10 10 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= 903 NPrTT= 4203 LenC2= 900 LenP2D= 3520. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 6.56D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00641 0.03574 0.04710 0.05089 0.06169 0.06372 0.11440 0.14418 0.15590 0.15995 0.16104 0.16342 0.18215 0.22176 0.22546 0.23553 0.31092 0.33037 0.33676 0.34272 0.34351 0.34503 0.91189 RFO step: Lambda=-6.22624817D-07. 1 2 3 0.00202250 0.00000366 0.00000000 0.00000359 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.91045 3.84464 2.36161 2.86742 2.89534 2.08104 2.07392 2.07666 2.10701 1.88909 1.79518 1.79538 2.01785 1.98369 1.95633 1.87761 1.83669 1.84462 1.97162 1.95782 1.96425 2.15159 2.13247 1.99886 -2.91768 -0.89837 1.34418 1.36372 -2.90016 -0.65761 -0.93500 1.08431 -2.95633 -1.85131 1.26577 0.20357 -2.96253 2.51507 -0.65103 -0.00005 -0.00001 0.00007 -0.00009 -0.00008 0.00008 0.00007 0.00006 0.00014 0.00020 -0.00013 0.00001 -0.00003 -0.00007 0.00003 0.00014 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00005 0.00008 -0.00013 -0.00005 0.00000 -0.00009 -0.00001 0.00004 -0.00005 0.00004 0.00010 0.00000 -0.00009 -0.00009 0.00005 0.00006 -0.00005 -0.00004 -0.00019 -0.00015 -0.00006 0.00018 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00020 -0.00024 -0.00005 0.00020 -0.00008 -0.00006 0.00018 -0.00023 -0.00006 0.00007 0.00020 -0.00018 0.00026 -0.00026 0.00001 0.00061 0.00049 0.00047 0.00066 0.00054 0.00052 0.00063 0.00050 0.00049 -0.00054 -0.00038 -0.00036 -0.00020 -0.00034 -0.00018 -0.00076 -0.00045 0.00004 -0.00024 -0.00027 0.00026 0.00026 0.00021 0.00045 0.00146 -0.00038 0.00076 -0.00022 -0.00073 -0.00056 0.00094 0.00043 0.00024 -0.00034 -0.00012 -0.00095 0.00026 0.00055 -0.00081 -0.00062 0.00029 -0.00142 -0.00100 -0.00009 -0.00180 0.00082 0.00173 0.00002 -0.00455 -0.00466 -0.00313 -0.00324 -0.00500 -0.00512 -0.00095 -0.00060 -0.00002 -0.00006 -0.00026 0.00026 0.00024 0.00025 0.00044 0.00166 -0.00062 0.00071 -0.00003 -0.00081 -0.00062 0.00111 0.00020 0.00018 -0.00027 0.00008 -0.00113 0.00051 0.00028 -0.00080 -0.00001 0.00078 -0.00095 -0.00035 0.00045 -0.00128 0.00144 0.00224 0.00051 -0.00509 -0.00503 -0.00349 -0.00344 -0.00535 -0.00529 3.90951 3.84404 2.36159 2.86736 2.89509 2.08130 2.07417 2.07691 2.10745 1.89075 1.79456 1.79609 2.01782 1.98288 1.95571 1.87872 1.83689 1.84479 1.97135 1.95790 1.96312 2.15210 2.13275 1.99807 -2.91769 -0.89759 1.34324 1.36337 -2.89971 -0.65889 -0.93356 1.08654 -2.95582 -1.85640 1.26074 0.20008 -2.96597 2.50972 -0.65632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000075 0.007329 0.002023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229852e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 4 5 5 6 4 5 6 5 6 7 8 9 10 2.0693 2.0345 1.2497 1.5174 1.5322 1.1012 1.0975 1.0989 1.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 1 5 5 6 2 2 2 4 4 8 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 6 7 6 7 7 4 8 9 8 9 9 4 10 10 108.2372 102.8561 102.8676 115.6142 113.6569 112.0893 107.5789 105.2345 105.6888 112.9656 112.1747 112.5434 123.2767 122.1814 114.5264 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 1 1 1 6 6 6 7 7 7 1 1 5 5 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 2 8 9 2 8 9 2 8 9 3 10 3 10 3 -167.1707 -51.4729 77.016 78.1351 -166.167 -37.6781 -53.5717 62.1262 -169.3849 -106.0724 72.5234 11.6635 -169.7406 144.103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 211.8395 AuxInfo=1/0/N:5,6,4,2,1,3/CRV:2.3,6.1/rA:10BrBrO1CCC3HHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 4.635351 0.000000 3.501639 3.413625 0.000000 1.954447 2.851779 2.428841 0.000000 2.831797 1.952058 2.904383 1.514307 0.000000 2.747912 3.302107 1.227015 1.511364 2.549095 0.000000 2.509996 3.063055 3.234702 1.094006 2.175748 2.135240 0.000000 3.042778 2.492596 3.973407 2.178291 1.094020 3.500375 2.526839 0.000000 3.042122 2.483943 2.753637 2.187028 1.094592 2.817832 3.101377 1.781909 0.000000 3.167502 4.121534 2.021258 2.218874 3.510279 1.104475 2.411054 4.362010 3.896160 0.000000 3.2839089 0.5781641 0.5099210 -0.82201 -0.77336 -0.69194 -0.62920 -0.52964 -0.49083 -0.43975 -0.42042 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-0.44892 -0.57127 -1.12520 -0.60983 -1.44910 0.39417 -0.26723 0.76517 -0.85948 -1.63432 0.09315 2.62367 -1.14284 -1.42345 -0.27050 0.42690 -0.13666 0.02840 0.03292 -0.11042 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.21640 0.77163 1.01079 1.31769 1.32399 0.22300 0.49647 0.48082 0.02351 0.02473 0.02162 1.21368 0.76842 0.99983 1.33592 1.32771 0.22485 0.50255 0.51023 0.02373 0.02327 0.02198 1.13255 0.85913 0.98392 0.85129 0.98902 1.25866 1.12095 0.31786 0.34787 0.27123 1.17446 0.81395 0.73401 0.72988 0.75696 0.89373 0.94216 0.09216 0.09441 0.29011 1.17437 0.81417 0.72653 0.79314 0.74189 0.95063 0.93866 0.06630 0.26052 0.20710 1.17464 0.81402 0.80135 0.43114 0.71975 0.89869 0.87032 0.14609 0.06339 0.06611 0.51061 0.15237 0.51004 0.18232 0.50614 0.16548 0.51479 0.28229 1.0303 1.8640 1.5930 2.6597 -57.5004 -56.7716 -52.0201 -0.9033 0.4494 -3.6436 -2.0697 -1.3409 3.4106 -0.9033 0.4494 -3.6436 15.1031 -34.2150 0.3658 3.7718 -19.8303 -0.7843 4.2231 -14.8519 3.7078 -0.9389 -1013.5800 -403.6842 -115.9608 -3.3258 -9.5686 -32.1421 -3.9296 15.4138 6.1946 -241.7942 -198.1357 -84.5928 -4.8720 5.3961 -10.6457 0 0 0 0 0 0 0 0 0 0 211.8395 AuxInfo=1/0/N:5,6,4,2,1,3/CRV:2.3,6.1/rA:10BrBrO1CCC3HHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 4.773143 0.000000 3.674503 3.650322 0.000000 2.069323 2.882069 2.451620 0.000000 2.924006 2.034497 2.902156 1.517374 0.000000 2.835574 3.517959 1.249711 1.532151 2.580700 0.000000 2.551432 3.013245 3.284412 1.101240 2.203668 2.197547 0.000000 3.022301 2.552852 3.955741 2.192346 1.097473 3.527376 2.604894 0.000000 3.264142 2.560460 2.592684 2.183752 1.098922 2.729526 3.115592 1.826698 0.000000 3.146267 4.365051 2.071044 2.238070 3.558115 1.114982 2.495457 4.409565 3.822389 0.000000 2.9076183 0.5448822 0.4759997 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= 70 70 70 70 70 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 903 NPrTT= 4203 LenC2= 900 LenP2D= 3509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 7.09D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -218.315789390328 -218.207161583564 0.108627806764 -218.396125052422 -0.188963468859 -218.415824470424 -0.019699418002 -218.425898196189 -0.010073725765 -218.425976659212 -0.000078463022 -218.425989482995 -0.000012823783 -218.425990375923 -0.000000892928 -218.425990440949 -0.000000065026 -218.425990447980 -0.000000007031 -218.425990448016 -0.000000000037 -218.425990448020 -0.000000000003 -218.425990448020 0.000000000000 -218.425990448 13 2.000383833526e+02 -8.751293421506e+02 2.690157891401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013155. IVT= 34110 IEndB= 34110 NGot= 939524096 MDV= 936401132 LenX= 936401132 LenY= 936395791 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.05359481e-01 7.33362252e-01 6.26753155e-01 1 2 3 4 5 6 7 8 9 10 35 35 8 6 6 6 1 1 1 1 0.025774099 0.010781232 -0.006054487 -0.022329661 -0.005509453 0.009050187 -0.013037954 -0.018018431 -0.027188991 -0.022458099 -0.001981511 0.005893158 0.010885343 0.008630736 -0.011048143 0.011122804 0.001122147 0.016452986 0.000656463 0.004484091 0.004672580 0.001684051 0.003926729 0.001795714 0.003211765 -0.003684513 -0.002186039 0.004491190 0.000248972 0.008613036 0.027188991 0.011694217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -218.433492047796 -218.433524803854 -0.000032756058 -218.433524748412 0.000000055442 -218.433525227146 -0.000000478734 -218.433525326510 -0.000000099364 -218.433525348655 -0.000000022145 -218.433525350560 -0.000000001905 -218.433525350614 -0.000000000054 -218.433525350622 -0.000000000008 -218.433525350622 0.000000000000 -218.433525351 10 1.997223485772e+02 -8.663383415156e+02 2.648155548563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013155. IVT= 34110 IEndB= 34110 NGot= 939524096 MDV= 936401132 LenX= 936401132 LenY= 936395791 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801996 -10.024744 -10.001987 -9.981019 -0.994949 -0.805227 -0.760090 -0.695970 -0.630431 -0.533571 -0.488055 -0.430567 -0.420928 -0.402958 -0.379519 -0.369692 -0.337350 -0.279205 -0.275123 -0.264432 -0.258297 -0.239744 -0.136528 -0.088068 -0.041158 0.012314 0.026250 0.039090 0.048256 0.055181 0.057661 0.086359 0.097996 0.141212 0.153220 0.170776 0.189387 0.228137 0.260456 0.281877 0.296762 0.322289 0.339866 0.353242 0.373397 0.387525 0.422789 0.426648 0.436974 0.445850 0.458234 0.472133 0.508133 0.615009 0.672109 0.696719 0.807754 0.852066 0.916522 1.020539 1.087536 1.103876 1.148529 1.580903 5.416069 6.956380 22.357207 22.479220 22.565951 41.464962 29.117224 15.956874 15.957829 15.958067 2.679993 1.020909 0.610614 1.060084 1.396683 1.468017 1.066133 1.030260 1.633138 1.381031 1.619251 1.481667 1.199330 0.804008 0.770334 0.782634 0.737388 2.129707 1.643856 1.533239 1.501527 0.377620 0.338349 0.271060 0.337075 0.545906 0.216079 1.220281 1.164507 0.992235 1.226130 1.363229 1.073064 1.625019 1.117503 1.433721 1.894077 1.376270 1.663545 1.313112 1.730061 1.250375 1.134886 1.460406 1.102082 1.202086 1.215785 2.514627 1.825956 2.229924 2.557919 2.627487 2.664408 2.820538 3.032831 2.839820 2.628396 2.579751 2.684561 4.985358 2.841504 3.224090 57.398164 57.393963 57.374666 105.847402 1.997223485772D+02 PT223.700S 2017-06-20T04:33:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br O C C C H H H H 0.089355 0.047824 -0.132485 -0.521833 -0.673323 0.014502 0.337020 0.307639 0.328378 0.202924 0.00000 -0.80523 -0.76009 -0.69597 -0.63043 -0.53357 -0.48805 -0.43057 -0.42093 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0.38961 -2.31318 0.99960 0.05621 -0.20254 0.54930 -0.47607 0.15064 -0.93666 -0.66760 -1.43598 -0.47750 -0.13504 -0.85395 -0.76866 -1.84418 -1.00204 2.16324 -1.02650 -1.40485 -0.19811 0.45799 -0.14161 0.03472 0.02971 -0.11430 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.21849 0.76786 0.99622 1.29178 1.34407 0.25051 0.50372 0.52275 0.02141 0.02416 0.02352 1.21576 0.76792 0.98417 1.35797 1.30409 0.24090 0.53469 0.50458 0.02120 0.02574 0.02301 1.13260 0.85909 0.98583 0.86352 1.01112 1.25491 1.08280 0.32799 0.36264 0.27247 1.17460 0.81393 0.74078 0.73386 0.71726 0.87277 0.94068 0.12859 0.08163 0.26326 1.17446 0.81417 0.73135 0.79754 0.70653 0.96606 0.91848 0.07916 0.26982 0.17815 1.17470 0.81405 0.80238 0.44832 0.73459 0.88210 0.84298 0.14348 0.06231 0.06977 0.50563 0.15739 0.50684 0.18570 0.50269 0.17485 0.50815 0.28352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br O C C C H H H H 0.035501 0.019983 -0.152982 -0.467358 -0.635699 0.025324 0.336983 0.307455 0.322456 0.208337 0.00000 3.74685034e-01 5.89165532e-01 5.90452768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9524 1.4975 1.5008 2.3242 -58.3536 -57.2123 -52.2114 -1.1141 0.5974 -3.8688 -2.4278 -1.2866 3.7144 -1.1141 0.5974 -3.8688 16.1381 -47.8078 -10.4185 5.7451 -24.1155 -3.0333 3.7031 -19.4210 -0.1482 -1.2818 -1081.5345 -448.5564 -121.1771 5.7664 -12.5049 -18.3375 -21.4428 13.1696 -7.6310 -261.2702 -211.0274 -93.6769 -8.1059 5.5160 -8.0933 0 -218.4335254 3.814E-9 1.373E-4 -1.8050112,-0.9565208,2.761532,-0.8283005,0.4441483,-2.8763594 C01 [X(C3H4Br2O1)] 0.374685 0.5891655 0.5904528 @ -0.000002407 -0.000089231 0.000037698 -0.000008853 -0.000007965 -0.000006991 -0.000059661 -0.000033113 -0.000033270 0.000283835 0.000174015 -0.000268849 -0.000241392 -0.000243425 0.000381860 -0.000064347 0.000080557 -0.000151317 -0.000121434 -0.000015034 0.000068105 0.000045410 0.000062365 -0.000060745 0.000026376 0.000027407 -0.000073967 0.000142473 0.000044423 0.000107476 211.8395 AuxInfo=1/0/N:5,6,4,2,1,3/CRV:2.3,6.1/rA:10BrBrO1CCC3HHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000092216 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H4Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.8395 0 1 AuxInfo=1/0/N:5,6,4,2,1,3/CRV:2.3,6.1/rA:10BrBrO1CCC3HHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21723.inp" -scrdir="/scratch/" chk=000092216-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092216 1 2 3 4 5 6 7 8 9 10 79 79 16 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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| 0.000353 0.000137 0.023686 0.007653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.474200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 183.3668997860 70 150 70 22 22 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 211.8395 AuxInfo=1/0/N:5,6,4,2,1,3/CRV:2.3,6.1/rA:10BrBrO1CCC3HHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 4.773144 0.000000 3.674504 3.650322 0.000000 2.069324 2.882068 2.451620 0.000000 2.924006 2.034497 2.902156 1.517373 0.000000 2.835574 3.517960 1.249711 1.532151 2.580700 0.000000 2.551433 3.013245 3.284411 1.101240 2.203668 2.197547 0.000000 3.022302 2.552851 3.955742 2.192347 1.097473 3.527377 2.604895 0.000000 3.264143 2.560459 2.592685 2.183752 1.098922 2.729527 3.115592 1.826698 0.000000 3.146267 4.365051 2.071044 2.238070 3.558115 1.114982 2.495456 4.409566 3.822389 0.000000 C3H4Br2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 211.8395 AuxInfo=1/0/N:5,6,4,2,1,3/CRV:2.3,6.1/rA:10BrBrO1CCC3HHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;/rC:;;;;;;;;;; 2.9076176 0.5448822 0.4759997 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= 903 NPrTT= 4203 LenC2= 900 LenP2D= 3509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 7.09D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -218.330076638324 -217.964019464071 0.366057174252 -218.222853207138 -0.258833743067 -218.427988498072 -0.205135290934 -218.433304694114 -0.005316196042 -218.433367980174 -0.000063286060 -218.433502413626 -0.000134433452 -218.433503574171 -0.000001160544 -218.433504568238 -0.000000994068 -218.433504583361 -0.000000015123 -218.433504583624 -0.000000000263 -218.433504583665 -0.000000000041 -218.433504583668 -0.000000000003 -218.433504584 13 1.997223524682e+02 -8.663383123608e+02 2.648155555230e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013407. IVT= 34362 IEndB= 34362 NGot= 4160749568 MDV= 4157626352 LenX= 4157626352 LenY= 4157621011 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 4160749394 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3980572. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 31 vectors produced by pass 0 Test12= 3.20D-15 3.03D-09 XBig12= 2.24D+02 8.28D+00. AX will form 31 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.20D-15 3.03D-09 XBig12= 6.03D+01 1.88D+00. 30 vectors produced by pass 2 Test12= 3.20D-15 3.03D-09 XBig12= 6.41D-01 1.55D-01. 30 vectors produced by pass 3 Test12= 3.20D-15 3.03D-09 XBig12= 2.90D-04 2.77D-03. 22 vectors produced by pass 4 Test12= 3.20D-15 3.03D-09 XBig12= 3.73D-08 4.00D-05. 3 vectors produced by pass 5 Test12= 3.20D-15 3.03D-09 XBig12= 5.72D-12 3.69D-07. InvSVY: IOpt=1 It= 1 EMax= 1.92D-15 Solved reduced A of dimension 146 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.807 -10.126 50.714 4.472 -0.898 41.081 206.316 -36.048 83.867 12.060 6.941 71.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT99.300S 2017-06-20T04:34:54.000+02:00 -18.80200 -10.02475 -10.00199 -9.98102 -0.99495 -0.80523 -0.76009 -0.69597 -0.63043 -0.53357 -0.48805 -0.43057 -0.42093 -0.40296 -0.37952 -0.36969 -0.33735 -0.27920 -0.27513 -0.26443 -0.25829 -0.23975 -0.13653 -0.08807 -0.04116 0.01232 0.02625 0.03909 0.04828 0.05518 0.05767 0.08636 0.09799 0.14122 0.15322 0.17078 0.18939 0.22813 0.26045 0.28188 0.29676 0.32230 0.33987 0.35324 0.37339 0.38752 0.42277 0.42666 0.43694 0.44590 0.45831 0.47211 0.50810 0.61501 0.67210 0.69669 0.80775 0.85207 0.91652 1.02054 1.08754 1.10388 1.14853 1.58092 5.41606 6.95637 22.35720 22.47922 22.56595 41.46496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br O C C C H H H H 0.035483 0.019993 -0.152977 -0.467328 -0.635688 0.025300 0.336976 0.307448 0.322447 0.208344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br Br O C C C 0.035483 0.019993 -0.152977 -0.130352 -0.005792 0.233645 0.00000 4.03632062e-01 -5.85246564e-01 -5.74985268e-01 1.09806763e+02 -1.01258288e+01 5.07139515e+01 4.47187780e+00 -8.98273621e-01 4.10806158e+01 -10.7438 -4.2743 -0.0005 -0.0002 -0.0002 3.1386 76.1710 102.5566 150.6187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.1631 102.5525 150.6185 168.4639 246.5823 261.6231 518.4430 615.5131 640.8794 836.6347 914.8102 950.0803 1089.0525 1129.1306 1158.7958 1234.7592 1328.3628 1372.0098 1430.7504 1635.2098 2940.8118 3083.4175 3094.1348 3178.2117 7.3990 7.8221 4.1611 12.4530 3.2315 3.5741 6.8472 4.6144 3.0084 3.2067 1.5454 1.7103 1.5700 1.1207 1.6300 1.1683 1.5620 1.1848 1.1206 8.2137 1.0882 1.0572 1.0865 1.1124 0.0253 0.0485 0.0556 0.2082 0.1158 0.1441 1.0843 1.0300 0.7280 1.3225 0.7620 0.9096 1.0971 0.8419 1.2896 1.0495 1.6239 1.3140 1.3515 12.9400 5.5450 5.9223 6.1284 6.6200 1.0158 6.1798 7.6400 1.3586 13.9752 13.8816 69.0504 1.7010 10.1683 27.9115 10.5692 5.2982 6.9030 10.1192 9.4479 18.0865 12.5304 2.6867 19.5379 110.2803 82.4074 2.4368 2.1276 0.1722 35 35 8 6 6 6 1 1 1 1 0.06 0.03 0.03 0.02 0.13 0.03 -0.32 -0.25 -0.07 0.02 -0.17 -0.08 0.04 -0.29 -0.14 -0.15 -0.17 -0.04 0.11 -0.16 -0.10 -0.08 -0.33 -0.38 0.17 -0.50 -0.03 -0.14 -0.09 0.01 -0.01 0.10 0.04 -0.07 0.00 0.00 0.49 -0.15 0.12 -0.05 -0.14 -0.12 -0.03 -0.13 -0.10 -0.04 -0.14 -0.16 0.02 -0.21 -0.10 -0.08 -0.15 -0.15 0.05 -0.17 -0.09 -0.49 -0.15 -0.43 0.02 -0.02 0.04 -0.07 -0.03 0.05 0.00 0.08 -0.05 0.08 0.13 -0.18 0.06 -0.05 -0.30 0.17 0.13 0.00 0.18 0.26 -0.24 0.09 -0.07 -0.53 0.14 -0.27 -0.18 0.40 0.17 0.16 0.25 0.02 -0.05 -0.24 0.00 -0.03 -0.03 -0.02 -0.04 0.01 -0.10 0.19 -0.17 0.07 0.17 0.16 -0.11 0.12 0.03 -0.15 0.21 -0.26 0.08 0.35 -0.32 0.23 0.08 0.44 -0.21 0.24 -0.06 0.05 -0.02 0.02 0.00 0.00 0.04 0.05 -0.10 -0.04 -0.09 0.09 -0.04 -0.16 0.04 0.23 -0.11 0.12 -0.08 -0.02 0.07 -0.07 -0.19 -0.10 -0.02 -0.29 0.12 0.71 -0.28 0.33 0.03 -0.03 0.00 -0.01 0.00 -0.01 0.06 0.27 -0.04 -0.04 0.04 0.15 -0.01 -0.23 0.02 -0.17 0.06 0.00 -0.01 0.08 0.12 -0.03 -0.27 -0.33 -0.02 -0.55 0.20 -0.44 -0.08 -0.24 0.07 -0.01 0.02 0.07 0.00 0.02 0.01 0.08 0.03 -0.49 -0.01 -0.22 -0.36 0.03 -0.12 -0.07 -0.01 0.04 -0.30 -0.03 -0.24 -0.22 0.08 0.06 -0.18 0.17 -0.21 0.38 -0.10 0.28 -0.01 0.01 -0.01 0.04 -0.01 0.03 0.00 -0.03 -0.02 0.25 -0.01 0.19 -0.39 0.09 -0.22 0.02 -0.03 0.00 0.35 0.09 0.14 -0.34 0.10 -0.20 -0.44 -0.06 -0.13 -0.34 -0.01 -0.21 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.19 0.02 0.13 -0.22 -0.10 0.06 -0.02 -0.10 -0.09 -0.09 0.16 0.19 -0.02 -0.19 -0.03 0.05 0.53 0.05 0.52 -0.40 -0.10 -0.15 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 -0.08 0.12 0.06 0.12 0.20 -0.10 -0.05 -0.29 0.15 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.11 0.37 0.90 0.02 -0.16 0.02 0.00 0.03 0.05 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.09 -0.04 0.00 0.00 0.00 0.01 0.03 0.08 -0.10 0.73 -0.09 0.01 0.32 0.58 0.00 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 35 35 8 6 6 6 1 1 1 1 78.91834 78.91834 15.99491 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 213.86289 620.69413 3312.16789 3791.47577 0.99997 0.00636 -0.00512 -0.00649 0.99963 -0.02628 0.00495 0.02632 0.99964 asymmetric 1 0.13954 0.02615 0.02284 2.90762 0.54488 0.47600 168416.3 109.58 147.55 216.71 242.38 354.78 376.42 745.92 885.58 922.08 1203.73 1316.21 1366.95 1566.90 1624.57 1667.25 1776.54 1911.22 1974.01 2058.53 2352.70 4231.17 4436.34 4451.76 4572.73 0.064146 0.071481 0.072426 0.029449 -218.369358 -218.362023 -218.361079 -218.404056 44.855 23.186 90.453 0.000 0.000 0.000 0.889 2.981 41.984 0.889 2.981 30.434 43.078 17.225 18.035 1 0.599 1.965 3.987 2 0.605 1.947 3.405 3 0.618 1.902 2.664 4 0.625 1.881 2.453 5 0.661 1.768 1.755 6 0.669 1.743 1.651 7 0.873 1.209 0.614 8 0.975 0.999 0.424 0.284861e-13 -13.545368 -31.189362 0.911718e+16 15.959861 36.748937 0.231861e-27 -27.634772 -63.631413 1 0.270555e+01 0.432256 0.995305 2 0.200020e+01 0.301073 0.693246 3 0.134600e+01 0.129045 0.297138 4 0.119685e+01 0.078041 0.179696 5 0.792782e+00 -0.100846 -0.232207 6 0.741816e+00 -0.129704 -0.298654 7 0.311788e+00 -0.506141 -1.165432 8 0.238716e+00 -0.622119 -1.432481 0.742090e+02 1.870457 4.306886 1 0.325136e+01 0.512065 1.179074 2 0.256174e+01 0.408536 0.940688 3 0.193587e+01 0.286876 0.660556 4 0.179710e+01 0.254571 0.586172 5 0.143729e+01 0.157543 0.362756 6 0.139459e+01 0.144447 0.332600 7 0.108925e+01 0.037126 0.085486 8 0.105406e+01 0.022866 0.052652 0.100000e+01 0.000000 0.000000 0.122930e+09 8.089658 18.627127 0.999414e+06 5.999746 13.814925 000092216 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0259 -1.4875 -1.4615 2.3241 -58.4307 -58.9576 -51.9697 1.3030 -0.1106 -4.5022 -1.9780 -2.5049 4.4830 1.3030 -0.1106 -4.5022 0.1108 -40.6372 -1.8086 3.3833 -5.6905 -1.5814 -0.7034 -6.9277 -8.2562 -1.5717 -1070.9228 -441.8213 -119.1617 -25.6630 31.3325 -4.8531 -19.9494 5.9830 2.1674 -255.5354 -212.8082 -85.2527 -1.9553 0.0475 -1.3141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -218.4335046 8.029E-9 1.374E-4 0.0641464 0.0714814 C01 [X(C3H4Br2O1)] 0.3745695 0.5891415 0.5904663 -0.6756236 -0.1210909 0.0085021 -0.1718496 -0.2685539 -0.0010053 0.0160981 0.042111 -0.0874454 -0.6306278 -0.0147166 0.0218636 0.0057788 -0.1002223 0.0181837 0.0483468 0.0216908 -0.1316988 -0.337434 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