Gaussian 09 GINC-KIMIK2125 CBGUSER 000069632 EM64L-G09RevD.01 10-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 133.93149999999997 0 1 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.3,5.1/rA:9BrO1NCC3HHHH/rB:;;s1;s2s3s4;s4;s4;s3;s3;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11162.inp" -scrdir="/scratch/" chk=000069632.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069632 1 2 3 4 5 6 7 8 9 79 16 14 12 12 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 4 4 4 5 5 8 9 5 6 7 1.9383 1.229 1.3763 1.0149 1.0146 1.5029 1.0918 1.0919 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 5 5 8 1 1 1 5 5 6 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 8 9 9 5 6 7 6 7 7 3 4 4 122.6742 120.8215 116.5042 106.7076 107.5928 108.3389 113.2682 110.3212 110.3945 123.7697 122.693 113.5346 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 8 8 9 9 1 1 6 6 7 7 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 2 4 2 4 2 3 2 3 2 3 -179.7741 -0.3545 0.3461 179.7657 61.0675 -118.3592 179.2697 -0.157 -56.4142 124.1591 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 3.00e-01 1.00e-07 1.00e-06 40 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 3423 LenC2= 701 LenP2D= 2827. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 6.78D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.01795 0.02023 0.04124 0.06322 0.06605 0.14070 0.15132 0.15865 0.16416 0.17648 0.23140 0.25668 0.31462 0.34913 0.35266 0.36971 0.45236 0.45269 0.49880 0.84374 RFO step: Lambda=-2.20236295D-08. 1 2 0.00083317 0.00000038 0.00000103 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.85326 2.39597 2.58960 1.92855 1.92667 2.89608 2.07876 2.07869 2.11782 2.07058 2.09479 2.04109 1.84173 1.84193 1.90877 1.90855 1.91841 2.16957 2.03703 2.07658 -3.14111 0.00041 0.00002 3.14154 3.14084 -0.00068 -1.05154 2.09012 1.04996 -2.09157 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00032 0.00001 -0.00004 -0.00002 0.00005 -0.00004 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00008 -0.00027 -0.00018 0.00009 0.00025 0.00019 -0.00002 0.00014 -0.00012 0.00001 -0.00003 -0.00003 -0.00006 0.00135 0.00138 0.00101 0.00104 0.00145 0.00148 0.00007 -0.00005 0.00004 0.00003 -0.00006 0.00001 0.00001 -0.00005 -0.00002 0.00006 -0.00005 0.00005 0.00008 -0.00014 -0.00001 0.00003 0.00000 0.00013 -0.00001 -0.00013 -0.00025 -0.00022 0.00025 0.00027 0.00011 0.00009 0.00023 0.00021 0.00024 0.00022 0.00039 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00010 -0.00007 -0.00004 -0.00020 -0.00032 0.00008 0.00028 0.00019 0.00012 0.00013 -0.00025 -0.00024 -0.00025 0.00022 0.00021 0.00146 0.00147 0.00124 0.00124 0.00169 0.00170 3.85364 2.39593 2.58959 1.92856 1.92666 2.89606 2.07876 2.07868 2.11780 2.07068 2.09471 2.04105 1.84153 1.84161 1.90885 1.90883 1.91861 2.16969 2.03716 2.07633 -3.14135 0.00016 0.00024 -3.14144 -3.14088 0.00079 -1.05031 2.09136 1.05165 -2.08986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000018 0.001943 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.477855e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 4 4 4 5 5 8 9 5 6 7 2.0391 1.2679 1.3704 1.0205 1.0195 1.5325 1.1 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 5 5 8 1 1 1 5 5 6 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 8 9 9 5 6 7 6 7 7 3 4 4 121.342 118.6355 120.0225 116.9457 105.5232 105.5348 109.3644 109.3516 109.9169 124.3072 116.7134 118.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 8 8 9 9 1 1 6 6 7 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 4 2 4 2 3 2 3 2 -179.9721 0.0235 0.0013 -180.0031 -180.0429 -0.0388 -60.2491 119.7551 60.158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 133.93149999999997 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.3,5.1/rA:9BrO1NCC3HHHH/rB:;;s1;s2s3s4;s4;s4;s3;s3;/rC:;;;;;;;;; 0.000000 3.174627 0.000000 3.751580 2.298955 0.000000 1.938270 2.400937 2.409301 0.000000 2.773165 1.229023 1.376307 1.502882 0.000000 2.495625 3.301543 2.497196 1.091794 2.178772 0.000000 2.506166 2.725473 3.162972 1.091883 2.142574 1.793064 0.000000 3.973884 3.212115 1.014915 2.578058 2.105343 2.213327 3.373259 0.000000 4.571263 2.583687 1.014579 3.360051 2.086743 3.511571 4.050535 1.725825 0.000000 7.9309002 1.6416930 1.4960920 -0.84945 -0.77685 -0.66142 -0.55673 -0.50628 -0.45857 -0.42711 -0.38596 -0.36121 -0.34337 -0.25439 -0.25045 -0.24067 -0.21773 -0.06879 -0.00636 0.03025 0.05054 0.05640 0.07897 0.09049 0.13471 0.14558 0.15955 0.21827 0.25755 0.28158 0.30114 0.32619 0.34780 0.37619 0.42132 0.45544 0.46173 0.47482 0.48745 0.51796 0.57729 0.63719 0.76487 0.79477 0.85451 0.89419 0.91303 1.01194 1.06202 1.09613 1.27862 1.63596 6.19538 22.37230 22.56550 31.41413 41.53231 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 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 -18.74454 -14.03692 -10.02074 -9.96100 -0.97863 -0.84945 -0.77685 -0.66142 -0.55673 -0.50628 -0.45857 -0.42711 -0.38596 -0.36121 -0.34337 -0.25439 -0.25045 -0.24067 -0.21773 -0.06879 -0.00636 0.03025 0.05054 0.05640 0.07897 0.09049 0.13471 0.14558 0.15955 0.21827 0.25755 0.28158 0.30114 0.32619 0.34780 0.37619 0.42132 0.45544 0.46173 0.47482 0.48745 0.51796 0.57729 0.63719 0.76487 0.79477 0.85451 0.89419 0.91303 1.01194 1.06202 1.09613 1.27862 1.63596 6.19538 22.37230 22.56550 31.41413 41.53231 0.00006 -0.00004 -0.00058 -0.00015 0.01984 0.02668 0.46150 0.37123 -0.10720 0.05411 0.00270 -0.09096 0.10138 -0.00240 -0.06628 -0.00529 0.00034 -0.00771 0.00563 -0.15989 -0.08624 -0.05724 0.03690 0.04971 -0.00115 -0.01927 -0.04858 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0.05890 -0.07983 -0.03551 0.04662 0.09719 -0.06653 -0.02486 0.03109 -0.04621 0.00403 0.02494 -0.05329 -0.15071 0.28124 0.28305 -0.28036 -1.09682 1.40179 -0.60675 -0.76706 -0.45497 -0.37999 -0.15512 -0.68052 -0.33763 -0.41583 -0.37494 -0.22232 -0.05603 0.23617 0.41753 -0.37000 -0.03661 0.38933 0.74554 0.71976 -0.00047 1.82394 0.02125 -1.71686 -0.14016 -0.33055 0.64134 0.23999 0.69902 -0.22375 -0.13497 -0.04808 -0.05422 -0.03762 -0.01885 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21364 0.76791 1.10505 1.33168 1.22237 0.31570 0.50328 0.40879 0.02558 0.02198 0.02131 1.13247 0.85923 0.97476 0.83598 1.26117 1.05795 1.08070 0.41970 0.20033 0.37765 1.15914 0.83130 0.83073 0.70573 1.02213 0.98020 1.14116 0.27194 0.17717 0.48303 1.17431 0.81417 0.72884 0.81462 0.80779 0.94081 0.91545 0.11432 0.23836 0.23552 1.17452 0.81425 0.79656 0.16610 0.86082 0.87103 0.77148 0.10957 0.01986 0.13721 0.51509 0.21595 0.50793 0.17611 0.49527 0.18678 0.48973 0.16779 1.8857 4.5220 -0.5214 4.9271 -37.2808 -39.4022 -37.4591 4.2291 2.6677 -0.3067 0.7666 -1.3548 0.5883 4.2291 2.6677 -0.3067 75.4322 10.1354 -13.4756 21.1518 1.1177 5.7318 18.5418 -2.7623 -2.3442 3.2988 -570.4258 -144.6535 -88.9438 12.9016 21.3625 6.8882 2.0006 19.9604 0.0424 -126.0604 -107.9396 -42.8693 0.9016 8.5750 -0.5028 0 0 0 0 0 0 0 0 0 133.93149999999997 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.3,5.1/rA:9BrO1NCC3HHHH/rB:;;s1;s2s3s4;s4;s4;s3;s3;/rC:;;;;;;;;; 0.000000 4.226535 0.000000 3.181245 2.333238 0.000000 2.039055 2.388135 2.502310 0.000000 3.055901 1.267893 1.370355 1.532541 0.000000 2.562892 2.698237 3.210732 1.100033 2.162574 0.000000 2.563039 2.697422 3.211047 1.099996 2.162382 1.801243 0.000000 2.628826 3.244192 1.020544 2.684980 2.091468 3.435367 3.435853 0.000000 4.186907 2.578094 1.019549 3.430030 2.063122 4.068152 4.068317 1.766973 0.000000 9.2746761 1.4429270 1.2588337 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= 59 59 59 59 59 MxSgAt= 9 MxSgA2= 9. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 3423 LenC2= 701 LenP2D= 2810. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 7.65D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 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= 59 59 59 59 59 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -221.573388977269 -221.477201539653 0.096187437616 -221.659715902937 -0.182514363284 -221.695611128924 -0.035895225987 -221.712814732200 -0.017203603276 -221.714158956763 -0.001344224563 -221.714263691334 -0.000104734571 -221.714266364243 -0.000002672909 -221.714266506475 -0.000000142232 -221.714266510327 -0.000000003851 -221.714266510362 -0.000000000035 -221.714266510364 -0.000000000003 -221.714266510364 0.000000000000 -221.714266510 13 2.121749373288e+02 -8.212042797469e+02 2.337090149148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2474908. IVT= 29837 IEndB= 29837 NGot= 4160749568 MDV= 4159152397 LenX= 4159152397 LenY= 4159148475 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.41901663e-01 1.77910177e+00 -2.05134600e-01 1 2 3 4 5 6 7 8 9 35 8 7 6 6 1 1 1 1 -0.025942418 -0.005252657 0.011855637 0.010036529 -0.045173997 0.000452483 0.008300838 0.011094023 0.002566427 0.004408328 0.009970734 -0.010726709 0.005610191 0.028881601 0.000682633 -0.000894293 0.005685615 -0.001354104 -0.002083226 -0.002216756 -0.004575229 -0.002396185 0.003055956 -0.000199782 0.002960234 -0.006044519 0.001298645 0.045173997 0.012778165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -221.726982881333 -221.727018862426 -0.000035981093 -221.727018905047 -0.000000042621 -221.727018956955 -0.000000051908 -221.727019075032 -0.000000118077 -221.727019084696 -0.000000009664 -221.727019084733 -0.000000000037 -221.727019084745 -0.000000000013 -221.727019084746 -0.000000000001 -221.727019085 9 2.118785294655e+02 -8.138819057767e+02 2.301635311635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2474908. IVT= 29837 IEndB= 29837 NGot= 4160749568 MDV= 4159152397 LenX= 4159152397 LenY= 4159148475 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= 1770 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 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 -18.755524 -14.042035 -10.031202 -9.972898 -0.967781 -0.850722 -0.765545 -0.666428 -0.559664 -0.514475 -0.439166 -0.437161 -0.375872 -0.356152 -0.351839 -0.271914 -0.262462 -0.246523 -0.224470 -0.073751 -0.041854 0.024440 0.036228 0.039585 0.070351 0.105219 0.131591 0.141051 0.171370 0.196711 0.256721 0.270354 0.294809 0.319935 0.344004 0.362582 0.417295 0.433812 0.444644 0.472564 0.481533 0.515171 0.562159 0.640773 0.752698 0.788464 0.838126 0.896575 0.910339 1.006903 1.055580 1.097139 1.269568 1.626009 6.365470 22.352673 22.541161 31.417882 41.517857 29.117835 22.045871 15.959401 15.957278 2.488640 2.130608 0.776001 1.334034 1.654837 1.347180 1.006844 1.588853 1.518898 1.722427 1.477797 0.825336 0.894150 1.865802 2.227471 1.444057 2.102740 0.504013 0.687169 0.245645 0.932289 1.208163 1.397676 0.981807 1.317723 1.747819 1.350564 1.177493 1.497640 1.180792 1.378949 2.110243 1.105336 2.325582 1.112796 3.211627 1.983489 1.773249 2.525450 2.141338 2.653599 2.845724 2.759242 3.032553 3.069810 2.545236 2.580239 2.694687 3.383323 5.093454 3.059948 57.404720 57.380098 80.074351 105.846790 2.118785294655D+02 PT450.400S 2017-06-10T18:14:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br O N C C H H H H 0.062721 -0.199946 -0.602547 -0.784188 0.278610 0.268956 0.315960 0.317953 0.342481 0.00000 -0.85072 -0.76555 -0.66643 -0.55966 -0.51448 -0.43917 -0.43716 -0.37587 -0.35615 -0.35184 -0.27191 -0.26246 -0.24652 -0.22447 -0.07375 -0.04185 0.02444 0.03623 0.03959 0.07035 0.10522 0.13159 0.14105 0.17137 0.19671 0.25672 0.27035 0.29481 0.31993 0.34400 0.36258 0.41729 0.43381 0.44464 0.47256 0.48153 0.51517 0.56216 0.64077 0.75270 0.78846 0.83813 0.89658 0.91034 1.00690 1.05558 1.09714 1.26957 1.62601 6.36547 22.35267 22.54116 31.41788 41.51786 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 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 -18.75552 -14.04204 -10.03120 -9.97290 -0.96778 -0.85072 -0.76555 -0.66643 -0.55966 -0.51448 -0.43917 -0.43716 -0.37587 -0.35615 -0.35184 -0.27191 -0.26246 -0.24652 -0.22447 -0.07375 -0.04185 0.02444 0.03623 0.03959 0.07035 0.10522 0.13159 0.14105 0.17137 0.19671 0.25672 0.27035 0.29481 0.31993 0.34400 0.36258 0.41729 0.43381 0.44464 0.47256 0.48153 0.51517 0.56216 0.64077 0.75270 0.78846 0.83813 0.89658 0.91034 1.00690 1.05558 1.09714 1.26957 1.62601 6.36547 22.35267 22.54116 31.41788 41.51786 -0.00007 -0.00010 -0.00031 -0.00011 0.01106 0.04786 0.49479 0.34233 -0.07134 -0.00334 -0.00077 0.09133 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-0.00895 0.06410 -0.00566 0.00537 -0.00940 -0.00353 0.00007 0.00055 0.00062 0.00169 0.01478 0.00148 -0.01293 0.03357 0.06647 0.06660 -0.00063 0.07195 0.11201 -0.03187 -0.00009 0.02503 0.00003 -0.00001 0.01103 0.02188 0.00000 0.19410 -0.56755 -0.00144 1.41559 -1.23288 -0.23338 -0.45781 0.00013 -0.35894 -0.89290 -0.00124 0.25164 -0.00055 -0.60124 -0.00733 -0.12950 0.41449 -0.00016 -0.17133 0.00009 -0.31405 0.79800 -0.61752 0.00114 -2.03248 0.02639 -1.43864 0.86543 -0.00477 -0.00115 0.38401 0.59357 -0.30106 -0.44473 -0.04958 -0.05628 -0.02731 -0.02508 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21479 0.76829 1.23826 1.24977 1.16680 0.47583 0.46557 0.39552 0.01594 0.02307 0.02058 1.13255 0.85916 0.97725 0.85882 1.19780 1.04326 1.12573 0.37646 0.33964 0.33756 1.15913 0.83131 0.82984 0.70624 1.00873 1.12049 1.01354 0.25181 0.43388 0.23190 1.17449 0.81410 0.73820 0.81422 0.83767 0.90500 0.85068 0.12722 0.23362 0.20526 1.17459 0.81427 0.79841 0.20334 0.87938 0.76486 0.82433 0.08638 0.11580 0.07222 0.50426 0.18383 0.50427 0.18381 0.48248 0.18163 0.48652 0.16962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br O N C C H H H H -0.034411 -0.248252 -0.586864 -0.700472 0.266417 0.311914 0.311914 0.335889 0.343864 0.00000 5.89573462e-02 3.96214473e-01 7.73691407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1499 1.0071 1.9665 2.2145 -40.5674 -40.7224 -38.5897 4.5056 7.6809 -0.6420 -0.6076 -0.7626 1.3701 4.5056 7.6809 -0.6420 42.2715 -86.1828 5.8463 10.2743 -26.5109 11.3690 6.0207 -18.8237 2.1580 -1.6598 -498.2118 -296.7932 -195.4353 130.0202 73.3341 119.9708 -51.7132 63.1376 -55.3521 -136.4878 -115.4936 -72.9718 -14.0968 15.7950 41.0993 0 -221.7270191 5.955E-9 2.19E-5 -0.4517137,-0.5669411,1.0186548,3.3498143,5.7105744,-0.4773233 C01 [X(C2H4Br1N1O1)] 0.0589573 0.3962145 0.7736914 @ -0.000021856 0.000013719 0.000017963 -0.000008511 0.000024616 0.000016866 -0.000019135 -0.000000173 -0.000003647 0.000044622 -0.000034583 -0.000027261 0.000033177 -0.000050417 -0.000039353 -0.000004866 0.000019459 0.000003444 -0.000016048 0.000014625 0.000018825 -0.000002957 0.000000937 0.000006007 -0.000004426 0.000011817 0.000007155 133.93149999999997 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.3,5.1/rA:9BrO1NCC3HHHH/rB:;;s1;s2s3s4;s4;s4;s3;s3;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000069632 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H4BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 133.93149999999997 0 1 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.3,5.1/rA:9BrO1NCC3HHHH/rB:;;s1;s2s3s4;s4;s4;s3;s3;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4963.inp" -scrdir="/scratch/" chk=000069632-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 000069632 1 2 3 4 5 6 7 8 9 79 16 14 12 12 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000037 0.003331 0.001339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.535437e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 150.1128162049 59 131 59 19 19 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 133.93149999999997 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.3,5.1/rA:9BrO1NCC3HHHH/rB:;;s1;s2s3s4;s4;s4;s3;s3;/rC:;;;;;;;;; 0.000000 4.226536 0.000000 3.181246 2.333238 0.000000 2.039056 2.388135 2.502310 0.000000 3.055901 1.267893 1.370355 1.532541 0.000000 2.562892 2.698237 3.210732 1.100033 2.162573 0.000000 2.563039 2.697422 3.211048 1.099997 2.162383 1.801243 0.000000 2.628826 3.244192 1.020544 2.684979 2.091467 3.435367 3.435853 0.000000 4.186907 2.578095 1.019549 3.430030 2.063123 4.068153 4.068317 1.766973 0.000000 C2H4BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 133.93149999999997 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.3,5.1/rA:9BrO1NCC3HHHH/rB:;;s1;s2s3s4;s4;s4;s3;s3;/rC:;;;;;;;;; 9.2746741 1.4429266 1.2588334 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= 703 NPrTT= 3423 LenC2= 701 LenP2D= 2810. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 7.65D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 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= 59 59 59 59 59 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -221.587822148031 -221.206252455738 0.381569692293 -221.540732770495 -0.334480314757 -221.721736179043 -0.181003408548 -221.725957348228 -0.004221169186 -221.726433010539 -0.000475662310 -221.726941057977 -0.000508047439 -221.727021531465 -0.000080473487 -221.727026739147 -0.000005207683 -221.727026926360 -0.000000187213 -221.727026942588 -0.000000016228 -221.727026942639 -0.000000000051 -221.727026942639 0.000000000000 -221.727026943 13 2.118785107787e+02 -8.138818854906e+02 2.301635315644e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2474886. IVT= 29815 IEndB= 29815 NGot= 939524096 MDV= 937926947 LenX= 937926947 LenY= 937923025 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523943 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2446261. 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.53D-15 3.33D-09 XBig12= 1.41D+02 7.91D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.53D-15 3.33D-09 XBig12= 6.23D+01 1.84D+00. 27 vectors produced by pass 2 Test12= 2.53D-15 3.33D-09 XBig12= 4.23D-01 1.77D-01. 27 vectors produced by pass 3 Test12= 2.53D-15 3.33D-09 XBig12= 3.07D-04 3.36D-03. 18 vectors produced by pass 4 Test12= 2.53D-15 3.33D-09 XBig12= 5.23D-08 4.58D-05. 3 vectors produced by pass 5 Test12= 2.53D-15 3.33D-09 XBig12= 2.08D-12 3.37D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 129 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.356 7.864 45.330 0.000 -0.001 22.073 138.295 36.059 82.157 0.008 0.004 30.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT83.400S 2017-06-10T18:15:00.000+02:00 -18.75553 -14.04203 -10.03120 -9.97290 -0.96778 -0.85072 -0.76554 -0.66643 -0.55966 -0.51447 -0.43917 -0.43716 -0.37587 -0.35615 -0.35184 -0.27192 -0.26246 -0.24652 -0.22447 -0.07375 -0.04186 0.02444 0.03624 0.03959 0.07036 0.10522 0.13159 0.14105 0.17139 0.19673 0.25674 0.27034 0.29483 0.32002 0.34404 0.36259 0.41740 0.43381 0.44461 0.47256 0.48152 0.51516 0.56216 0.64077 0.75270 0.78847 0.83809 0.89658 0.91034 1.00691 1.05559 1.09712 1.26959 1.62604 6.36545 22.35267 22.54115 31.41789 41.51785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br O N C C H H H H -0.034471 -0.248272 -0.586879 -0.700350 0.266447 0.311894 0.311898 0.335873 0.343859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br O N C C -0.034471 -0.248272 0.092853 -0.076558 0.266447 0.00000 3.69945176e-01 7.88702149e-01 4.78805509e-04 7.13556221e+01 7.86371477e+00 4.53297382e+01 4.25193349e-04 -1.09118582e-03 2.20730937e+01 -19.0890 -0.0006 -0.0005 0.0005 4.6751 4.7011 55.3483 192.4651 325.6204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.3404 192.4625 325.6194 485.3273 497.1720 604.7066 630.9264 661.2021 846.1571 871.0695 1064.1245 1145.0405 1229.2714 1368.0538 1413.4372 1578.8767 1644.1325 3071.8121 3154.4517 3503.9210 3659.3173 3.3500 6.3602 9.5226 1.6508 2.9224 1.1442 5.5212 1.4213 3.9249 1.7494 1.8161 1.1318 1.1930 3.7339 1.1185 1.5762 3.1984 1.0567 1.1087 1.0459 1.1038 0.0060 0.1388 0.5949 0.2291 0.4256 0.2465 1.2949 0.3661 1.6557 0.7821 1.2116 0.8743 1.0621 4.1173 1.3165 2.3150 5.0939 5.8748 6.5001 7.5655 8.7083 15.1188 14.5176 7.0691 8.1027 9.3088 160.6411 84.4440 150.0232 3.4213 16.2290 2.5827 0.0065 38.0859 128.6866 8.3268 79.6303 286.8006 1.7698 0.0572 35.9234 68.6650 35 8 7 6 6 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.24 0.00 0.00 -0.15 0.00 0.00 -0.31 0.00 0.00 -0.02 -0.02 -0.31 -0.52 0.02 0.30 -0.52 0.00 0.00 -0.30 0.00 0.00 -0.01 0.14 -0.06 0.00 -0.06 -0.10 0.00 -0.42 0.12 0.00 -0.07 0.21 0.00 -0.17 0.10 0.00 -0.09 0.20 -0.01 -0.09 0.20 0.01 -0.49 0.28 0.00 -0.52 -0.02 0.00 0.14 0.07 0.00 -0.48 0.17 0.00 0.10 -0.24 0.00 -0.16 -0.17 0.00 -0.28 -0.18 0.00 0.02 -0.14 0.02 0.02 -0.14 -0.02 0.24 -0.54 0.00 0.29 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.22 0.10 -0.39 -0.23 -0.10 0.38 -0.23 0.00 0.00 0.28 0.00 0.00 -0.66 0.00 0.00 0.00 -0.02 0.24 0.00 -0.15 -0.04 0.00 0.13 -0.16 0.00 0.14 -0.08 0.00 0.14 -0.16 0.00 0.14 -0.16 0.00 -0.38 0.42 0.00 -0.46 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.06 0.02 -0.06 -0.03 -0.02 0.06 -0.03 0.00 0.00 -0.99 0.00 0.00 -0.08 0.04 0.04 0.00 0.14 -0.05 0.00 -0.03 0.14 0.00 -0.39 -0.41 0.00 0.05 0.11 0.00 -0.41 -0.32 0.06 -0.41 -0.32 -0.06 -0.07 0.23 0.00 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.03 0.17 0.07 0.03 -0.17 0.07 0.00 0.00 0.04 0.00 0.00 -0.94 -0.01 0.00 0.00 -0.10 -0.08 0.00 -0.04 0.26 0.00 0.29 -0.24 0.00 -0.13 0.05 0.00 0.33 -0.23 0.01 0.33 -0.23 -0.01 0.12 -0.05 0.00 0.20 0.61 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 -0.18 -0.34 -0.55 -0.21 0.34 0.55 -0.21 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.11 -0.09 0.00 0.16 0.10 0.00 -0.03 0.03 0.00 0.01 -0.04 0.00 0.08 0.02 -0.01 0.08 0.02 0.01 -0.17 0.78 0.00 -0.26 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.09 0.69 -0.13 -0.06 -0.69 0.13 -0.06 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.12 0.01 0.00 0.00 0.01 0.00 -0.69 -0.11 -0.06 -0.69 -0.11 0.06 -0.01 0.04 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 0.07 -0.17 0.00 0.10 -0.11 0.00 -0.23 0.36 0.00 0.08 0.17 0.19 0.08 0.17 -0.19 -0.03 0.00 0.00 -0.31 -0.72 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.07 0.00 0.05 -0.04 0.00 -0.11 0.56 0.41 -0.11 0.56 -0.41 0.00 0.01 0.00 0.04 0.08 0.00 0.00 0.00 0.00 -0.09 -0.05 0.00 -0.02 0.08 0.00 -0.01 0.01 0.00 0.16 0.07 0.00 0.03 -0.02 -0.02 0.03 -0.02 0.02 0.36 -0.69 0.00 -0.37 -0.45 0.00 0.00 0.00 0.00 0.16 0.08 0.00 0.05 0.16 0.00 0.01 0.01 0.00 -0.26 -0.24 0.00 -0.10 0.06 0.04 -0.10 0.06 -0.04 0.31 -0.41 0.00 -0.46 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.01 -0.39 0.59 0.01 -0.38 -0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 -0.01 0.41 -0.57 0.01 -0.41 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.33 0.00 -0.51 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 -0.27 0.00 -0.64 0.45 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 35 8 7 6 6 1 1 1 1 78.91834 15.99491 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 136.94762 194.58810 1250.75053 1433.66168 0.99988 -0.01554 0.0 0.01554 0.99988 -3.0E-5 0.0 3.0E-5 1.0 asymmetric 1 0.44511 0.06925 0.06041 9.27467 1.44293 1.25883 167491.7 79.62 276.91 468.49 698.28 715.32 870.04 907.76 951.32 1217.43 1253.27 1531.04 1647.46 1768.65 1968.32 2033.62 2271.65 2365.54 4419.65 4538.55 5041.35 5264.93 0.063794 0.069516 0.070461 0.032828 -221.663233 -221.657510 -221.656566 -221.694199 43.622 19.026 79.205 0.000 0.000 0.000 0.889 2.981 40.655 0.889 2.981 27.347 41.845 13.065 11.203 1 0.596 1.975 4.617 2 0.634 1.850 2.204 3 0.710 1.624 1.282 4 0.841 1.283 0.696 5 0.853 1.256 0.665 6 0.963 1.022 0.442 0.795020e-15 -15.099622 -34.768164 0.175233e+15 14.243616 32.797138 0.596867e-28 -28.224122 -64.988443 1 0.373345e+01 0.572110 1.317331 2 0.103896e+01 0.016597 0.038217 3 0.575356e+00 -0.240063 -0.552766 4 0.343028e+00 -0.464671 -1.069944 5 0.331405e+00 -0.479641 -1.104415 6 0.245733e+00 -0.609536 -1.403509 0.131558e+02 1.119116 2.576859 1 0.426678e+01 0.630100 1.450859 2 0.165301e+01 0.218275 0.502597 3 0.126226e+01 0.101148 0.232901 4 0.110636e+01 0.043895 0.101072 5 0.109986e+01 0.041336 0.095181 6 0.105712e+01 0.024125 0.055550 0.100000e+01 0.000000 0.000000 0.629922e+08 7.799287 17.958522 0.211453e+06 5.325213 12.261757 000069632 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9403 2.0047 0.0012 2.2143 -49.7389 -32.7478 -39.5958 -6.1770 -0.0018 -0.0026 -9.0448 7.9464 1.0984 -6.1770 -0.0018 -0.0026 78.7379 12.7506 -0.0022 8.6757 25.2714 0.0020 14.7085 -2.7882 -0.0027 0.0033 -755.5180 -153.6183 -52.5840 -53.7324 -0.0228 -20.3786 0.0003 -0.0017 -0.0061 -127.9852 -123.0688 -37.9456 -0.0101 0.0027 3.6486 (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 -221.7270269 3.797E-9 3.75E-5 0.0637942 0.0695165 C01 [X(C2H4Br1N1O1)] 0.058936 0.3961135 0.7736481 -0.4743127 0.1558518 0.0921626 0.2374178 -0.2665808 -0.1108917 0.2448462 -0.1585903 -0.2867107 -0.8217337 0.3171964 0.3257719 0.1156075 -0.5612575 -0.2999274 -0.051267 -0.182007 -0.7344445 -0.5233969 -0.2047502 -0.2923767 -0.1666129 -0.6571709 -0.0590135 -0.2211459 -0.0812514 -0.9581267 0.2093305 -0.2024256 -0.3065513 -0.3295771 0.3084592 0.2238916 -0.5444416 0.2981787 0.3256541 1.0098004 -0.2337562 0.0256529 0.0182417 0.4701504 0.4816772 0.4969884 0.3344783 1.1323496 0.0537486 0.0419557 0.0766936 0.0704893 0.0554422 -0.0127536 0.0277094 0.025809 -0.0292202 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