Gaussian 09 GINC-KIMIK2156 CBGUSER 000005558 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 251.72269999999997 0 1 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5BrBrBrCH/rB:;;s1s2s3;s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7380.inp" -scrdir="/scratch/" chk=000005558.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 000005558 1 2 3 4 5 79 79 79 12 1 78.9183361 78.9183361 78.9183361 12.0000000 1.0078250 3 3 3 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 3 4 4 4 4 5 1.9442 1.9441 1.9441 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 4 4 4 4 4 4 2 3 5 3 5 5 112.1592 112.1562 106.6209 112.1787 106.6213 106.6211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 1 2 4 4 4 4 3 5 5 5 2 2 3 3 -127.2859 119.9935 -119.99 120.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 24 100 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 5 5 5 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= 276 NPrTT= 1077 LenC2= 277 LenP2D= 1049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 45 RedAO= T EigKep= 1.66D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.07556 0.08515 0.10413 0.16254 0.16255 0.17342 0.18000 0.18565 0.34515 RFO step: Lambda=-8.66908639D-07 EMin= 7.55556434D-02 1 2 0.00123524 0.00000097 0.00000219 0.00000196 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.77878 3.77890 3.77883 2.07167 1.95203 1.95161 1.86741 1.95207 1.86727 1.86722 -2.20468 2.09458 -2.09407 2.09454 0.00000 0.00000 0.00002 -0.00008 0.00005 0.00012 -0.00009 0.00012 -0.00010 -0.00013 -0.00026 -0.00004 -0.00002 0.00002 0.00071 0.00071 0.00071 -0.00001 0.00032 0.00033 -0.00036 0.00032 -0.00036 -0.00036 -0.00096 -0.00001 -0.00001 0.00000 -0.00091 -0.00090 -0.00080 -0.00022 0.00061 0.00059 -0.00064 0.00062 -0.00071 -0.00067 -0.00178 0.00000 0.00000 0.00000 -0.00020 -0.00019 -0.00009 -0.00023 0.00093 0.00093 -0.00100 0.00095 -0.00107 -0.00104 -0.00274 -0.00001 -0.00001 0.00000 3.77858 3.77871 3.77875 2.07144 1.95296 1.95254 1.86641 1.95302 1.86620 1.86618 -2.20742 2.09458 -2.09408 2.09453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000103 0.002464 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.911911e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 4 4 4 5 1.9996 1.9997 1.9997 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 4 4 4 4 4 4 2 3 5 3 5 5 111.8428 111.8191 106.9947 111.8456 106.9867 106.9837 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 1 1 1 4 4 4 3 5 5 2 2 3 -126.319 120.0107 -119.9813 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 251.72269999999997 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5BrBrBrCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.226526 0.000000 3.226487 3.226872 0.000000 1.944152 1.944102 1.944123 0.000000 2.487708 2.487669 2.487685 1.092600 0.000000 1.2121590 1.2117971 0.6150937 -0.45178 -0.41950 -0.41948 -0.29469 -0.29468 -0.27414 -0.27345 -0.27343 -0.25680 -0.11426 -0.05833 -0.05830 0.01306 0.02435 0.02437 0.06061 0.06062 0.06330 0.06330 0.06453 0.08965 0.15990 0.27423 0.30333 0.30336 0.36212 0.42164 0.42389 0.42390 0.43665 0.43668 0.46405 0.46406 0.50766 0.78467 1.00244 5.25435 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0.00000 0.21965 -0.10255 0.03384 0.00000 0.00000 1.93755 0.01897 0.27089 -0.00001 0.00000 0.34829 0.06983 0.00000 -0.00001 0.00001 -0.00001 0.03781 -0.00008 0.00009 0.00000 0.34295 0.00002 0.00000 -0.05679 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00112 0.00000 -0.24004 0.18292 -0.00002 0.00003 -0.57674 0.02055 -0.00026 -0.00016 0.00007 0.00001 -0.00003 0.00016 -0.00002 -2.17059 0.80466 -0.71619 0.00001 -0.00007 -0.53577 -0.01694 0.31007 -0.00002 0.00002 0.44746 0.14071 -0.00001 0.00001 0.00000 -0.00005 -0.01139 0.00002 -0.00002 0.00000 1.13475 0.00013 -0.00001 -0.45614 0.00003 -0.00003 -0.00026 0.00023 -0.00100 0.00040 0.35538 0.00001 -1.43937 -0.78100 -0.00003 0.00012 1.95990 0.10426 0.00021 -0.00005 -0.00008 -0.00013 0.00004 -0.00031 0.00002 3.96160 -2.31035 2.49515 -0.00007 0.00030 0.75004 0.00000 0.00001 0.15836 0.01605 0.00001 0.00001 0.46450 0.03441 -0.07529 0.00819 0.00010 0.04664 0.00153 -0.00007 0.00000 0.02551 0.68719 0.00000 -0.14693 -0.05440 -0.04450 -0.00401 -0.12511 -0.09129 -0.00029 0.00003 -0.00001 0.00004 -0.86591 -0.26513 0.00000 0.00016 -0.03695 0.08200 -0.00086 -0.00055 -0.03387 -0.01254 -0.00010 0.00001 0.00000 0.00000 0.03591 -0.00111 0.00000 0.00000 0.00001 -0.01605 0.15833 -0.00001 0.00001 -0.03441 0.46451 -0.00821 -0.07530 -0.00013 -0.00154 0.04665 -0.00001 -0.00003 0.68719 -0.02550 0.00002 0.05442 -0.14683 0.00406 -0.04474 0.09116 -0.12498 0.00040 0.00005 -0.00001 -0.00008 0.26514 -0.86592 -0.00002 0.00028 0.08201 0.03705 0.00055 -0.00061 0.01252 -0.03388 -0.00006 -0.00006 0.00001 0.00001 0.00111 0.03587 0.00000 0.00044 0.02979 0.00000 0.00000 -0.15607 0.50660 0.00000 -0.00002 0.00000 0.00001 -0.18597 0.00039 -0.00043 0.00000 0.31985 0.00001 0.00000 0.32608 0.00000 -0.00001 0.00019 -0.00013 0.00069 -0.00028 -0.25415 0.00000 0.38525 -0.80652 -0.00006 0.00007 -0.20498 -0.03220 0.00003 0.00008 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.22038 -0.42004 -0.07922 0.00000 -0.00002 -0.00229 0.00000 -0.00001 0.00211 0.00021 0.00000 0.00000 0.18407 0.01363 0.04210 -0.00458 -0.00016 -0.08143 -0.00268 0.00005 0.00002 0.03228 0.86995 -0.00001 -0.27170 -0.10069 -0.22460 -0.02008 -0.19930 -0.14541 -0.00051 0.00016 0.00003 -0.00011 2.64853 0.81094 -0.00005 0.00055 -0.14145 0.31338 -0.14208 -0.10247 0.30559 0.11317 0.00029 -0.00004 0.00001 -0.00004 -1.49479 0.04638 -0.00001 0.00000 0.00002 -0.00022 0.00211 0.00001 0.00001 -0.01364 0.18407 0.00459 0.04208 0.00018 0.00269 -0.08137 0.00000 -0.00007 0.86978 -0.03229 0.00005 0.10061 -0.27179 0.02024 -0.22490 0.14504 -0.19869 0.00062 0.00017 -0.00007 0.00028 -0.81079 2.64800 0.00002 0.00088 0.31374 0.14140 0.10265 -0.14237 -0.11282 0.30519 0.00020 0.00035 -0.00009 0.00025 -0.04634 -1.49430 0.00004 0.00094 -0.02086 0.00000 0.00000 -0.04419 0.19994 0.00000 -0.00002 0.00001 -0.00001 0.08035 -0.00018 0.00022 0.00000 0.32583 -0.00001 0.00000 0.66813 -0.00001 0.00003 0.00033 -0.00032 0.00126 -0.00050 -0.47919 0.00000 1.64949 2.62599 0.00019 -0.00023 0.53755 -0.64701 0.00146 0.00186 -0.00069 0.00090 0.00006 -0.00029 0.00003 -0.16797 1.49965 0.74396 -0.00005 0.00031 -0.04888 -0.00064 0.06492 0.00000 0.00000 0.17955 -0.20910 0.00000 0.00001 0.00001 -0.00002 0.15067 -0.00032 0.00035 0.00000 -0.04365 0.00000 0.00000 0.06495 0.00000 0.00000 0.00003 -0.00003 0.00010 -0.00004 -0.03774 0.00000 0.19156 0.11173 0.00000 0.00000 -0.08774 0.02194 -0.00007 -0.00008 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.37423 -1.43855 -0.21090 0.00001 -0.00005 0.03447 0.00486 -0.04596 0.00000 0.00000 0.00409 -0.08581 0.00000 -0.00001 0.00002 -0.00002 0.25349 -0.00054 0.00062 0.00000 -0.03254 -0.00003 0.00001 0.74114 -0.00002 0.00001 0.00036 -0.00034 0.00134 -0.00053 -0.51522 -0.00001 2.63913 1.16130 0.00010 -0.00016 -0.02198 -0.26413 0.00052 0.00072 -0.00031 0.00040 0.00004 -0.00010 0.00001 -0.88009 3.12248 0.12290 -0.00003 0.00022 -0.22894 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S 1.21951 0.76410 1.37427 0.92494 1.34574 0.53070 0.13954 0.49936 0.01381 0.01216 0.01595 1.21951 0.76411 1.01857 1.28059 1.34575 0.22105 0.44917 0.49937 0.01250 0.01348 0.01593 1.21951 0.76411 1.05579 1.24339 1.34575 0.25348 0.41675 0.49938 0.01263 0.01333 0.01593 1.17464 0.81407 0.73034 0.92909 0.76992 0.76991 0.96368 0.20157 0.20159 0.32871 0.50560 0.09073 0.0000 -0.0003 -1.0361 1.0361 -51.4102 -51.4129 -50.1665 0.0000 0.0000 0.0003 -0.4136 -0.4164 0.8300 0.0000 0.0000 0.0003 0.9512 6.5709 -12.7008 -0.9469 -6.5790 1.0441 0.0013 -0.0029 1.0430 -0.0001 -507.1869 -507.0889 -87.3886 0.0020 0.9010 -0.0015 6.2513 0.0005 -0.0016 -169.0541 -106.0657 -106.0438 -6.2524 -0.9011 0.0001 0 0 0 0 0 251.72269999999997 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5BrBrBrCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.312542 0.000000 3.312050 3.312618 0.000000 1.999645 1.999706 1.999672 0.000000 2.545956 2.545896 2.545822 1.096283 0.000000 1.1499142 1.1494273 0.5836505 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= 45 45 45 45 45 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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= 276 NPrTT= 1077 LenC2= 277 LenP2D= 1046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 45 RedAO= T EigKep= 1.82D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 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= 45 45 45 45 45 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -78.7213907768006 -78.7361133598188 -0.014722583018 -78.7399593905036 -0.003846030685 -78.7388138944923 0.001145496011 -78.7560897833548 -0.017275888862 -78.7561365607466 -0.000046777392 -78.7561367165415 -0.000000155795 -78.7561367178022 -0.000000001261 -78.7561367178057 -0.000000000004 -78.7561367178082 -0.000000000002 -78.7561367178 10 5.202528818766e+01 -2.995526146956e+02 1.029933639900e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1426459. IVT= 25445 IEndB= 25445 NGot= 2818572288 MDV= 2818010714 LenX= 2818010714 LenY= 2818008248 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.81584098e-05 -1.23576479e-04 -4.07639523e-01 1 2 3 4 5 35 35 35 6 1 -0.000990296 0.020406839 0.005707038 0.018175203 -0.009391414 0.005710839 -0.017205191 -0.011058486 0.005684747 0.000012554 0.000052281 -0.014749507 0.000007730 -0.000009221 -0.002353116 0.020406839 0.010246474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -78.7591853573726 -78.7591949635092 -0.000009606137 -78.7592147552588 -0.000019791750 -78.7593316254091 -0.000116870150 -78.7593318370635 -0.000000211654 -78.7593318407079 -0.000000003644 -78.7593318407442 -0.000000000036 -78.7593318407472 -0.000000000003 -78.7593318407471 0.000000000000 -78.7593318407 9 5.186604786135e+01 -2.961311763607e+02 1.014168624519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1426459. IVT= 25445 IEndB= 25445 NGot= 2818572288 MDV= 2818010714 LenX= 2818010714 LenY= 2818008248 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.01509 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00488 0.00000 0.05184 -0.01268 0.00001 0.00000 0.04033 -0.00131 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.13348 -0.06785 0.04179 0.00000 0.00000 -1.76109 0.43423 -0.09846 -0.00001 0.00000 -0.12792 -0.02562 -0.00001 0.00000 -0.00001 0.00000 -0.01190 0.00000 0.00001 0.00000 -0.11772 -0.00001 0.00004 0.02028 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00638 0.00000 0.07026 -0.02094 0.00001 0.00001 0.06442 -0.00191 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.22006 -0.10202 0.03398 0.00000 0.00000 1.93640 0.01843 0.26048 0.00002 0.00001 0.36053 0.06886 0.00003 0.00000 0.00002 0.00000 0.04083 -0.00002 -0.00002 0.00000 0.33852 0.00003 -0.00009 -0.05984 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00627 0.00000 -0.23875 0.18828 -0.00003 -0.00004 -0.56519 0.00513 0.00004 0.00020 0.00001 -0.00001 -0.00007 0.00013 -0.00001 -2.11114 0.79430 -0.72056 0.00009 -0.00004 -0.52441 -0.01568 0.29586 0.00001 0.00002 0.44404 0.15013 0.00003 -0.00003 0.00005 -0.00003 -0.01409 0.00000 -0.00001 0.00000 1.02179 0.00010 -0.00045 -0.48390 0.00003 -0.00001 -0.00040 -0.00002 -0.00053 -0.00127 0.41097 0.00001 -1.33223 -0.77154 -0.00017 -0.00003 1.94825 0.21448 0.00067 -0.00058 0.00007 -0.00006 0.00011 -0.00018 0.00000 3.63278 -2.22862 2.37303 -0.00027 0.00013 0.70117 0.00000 -0.00003 0.12226 -0.06963 0.00000 -0.00002 0.40613 0.22220 -0.06163 -0.02606 0.00002 0.03693 0.01553 -0.00004 0.00014 0.31608 0.61696 -0.00001 -0.13548 -0.05504 -0.06963 -0.00742 0.10682 0.00810 0.00012 0.00002 0.00005 0.00012 -0.84221 -0.31163 0.00009 -0.00008 0.07044 0.11953 0.08364 0.03838 -0.04989 -0.01896 -0.00011 0.00004 -0.00003 -0.00002 0.02900 0.01190 0.00000 0.00000 0.00002 -0.06963 -0.12225 -0.00002 0.00015 -0.22220 0.40614 0.02605 -0.06163 0.00002 -0.01552 0.03695 -0.00006 -0.00009 0.61695 -0.31609 0.00004 0.05511 -0.13544 0.00740 -0.06981 -0.00814 0.10662 0.00032 0.00007 0.00010 -0.00014 0.31163 -0.84222 -0.00007 -0.00032 0.11952 -0.07042 -0.03837 0.08360 0.01902 -0.04986 -0.00012 -0.00001 -0.00005 0.00001 -0.01193 0.02896 0.00000 0.00038 0.02336 0.00000 0.00000 -0.15233 0.50788 0.00010 -0.00013 0.00002 -0.00001 -0.16800 0.00002 0.00008 0.00000 0.32593 -0.00004 -0.00006 0.32575 0.00005 0.00000 0.00024 0.00001 0.00033 0.00078 -0.24174 0.00000 0.39515 -0.80839 -0.00017 0.00012 -0.17568 -0.02784 -0.00009 0.00007 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.23912 -0.41303 -0.07927 0.00003 -0.00001 -0.00282 0.00000 -0.00002 0.00299 -0.00170 -0.00002 -0.00001 0.16119 0.08818 0.03404 0.01439 0.00000 -0.06535 -0.02745 0.00002 0.00016 0.36515 0.71285 -0.00002 -0.22390 -0.09105 -0.21366 -0.02257 0.09735 0.00736 0.00007 0.00010 0.00015 -0.00031 2.49177 0.92173 -0.00023 -0.00042 0.15272 0.25900 -0.07578 -0.03502 0.30430 0.11590 0.00033 -0.00038 0.00018 -0.00028 -1.27755 -0.52509 -0.00006 0.00000 0.00000 -0.00170 -0.00298 0.00000 0.00006 -0.08818 0.16116 -0.01439 0.03404 -0.00002 0.02747 -0.06531 0.00003 -0.00009 0.71273 -0.36521 0.00013 0.09107 -0.22405 0.02265 -0.21371 -0.00754 0.09676 0.00016 0.00018 0.00014 0.00064 -0.92204 2.49124 0.00015 -0.00117 0.25942 -0.15281 0.03487 -0.07652 -0.11570 0.30397 0.00036 0.00005 0.00016 0.00017 0.52531 -1.27714 0.00000 0.00092 -0.01877 0.00000 0.00000 -0.03689 0.18547 0.00005 -0.00005 0.00001 0.00003 0.08083 -0.00003 -0.00001 0.00000 0.29793 -0.00005 -0.00005 0.62895 0.00008 0.00001 0.00043 0.00000 0.00058 0.00124 -0.41318 -0.00001 1.58929 2.53905 0.00051 -0.00009 0.45641 -0.70275 -0.00229 0.00072 -0.00045 0.00075 0.00005 -0.00041 0.00003 -0.12199 1.45612 0.69801 -0.00025 -0.00002 -0.04634 -0.00066 0.06521 0.00001 0.00001 0.18191 -0.21438 -0.00003 0.00004 -0.00001 0.00001 0.13863 -0.00002 -0.00006 0.00000 -0.05236 -0.00002 0.00001 0.06170 0.00000 0.00000 0.00005 0.00001 0.00005 0.00011 -0.03901 0.00000 0.19600 0.11236 0.00001 0.00000 -0.08514 0.02015 0.00007 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.37089 -1.43613 -0.19897 0.00005 -0.00001 0.03542 0.00460 -0.04070 0.00000 0.00000 0.00960 -0.10309 0.00000 0.00003 0.00000 0.00005 0.23555 -0.00005 -0.00008 0.00000 -0.05027 -0.00005 0.00007 0.71510 0.00006 -0.00001 0.00050 0.00005 0.00069 0.00142 -0.48373 -0.00002 2.57725 1.13224 0.00029 0.00018 -0.12317 -0.36524 -0.00124 0.00046 -0.00027 0.00026 0.00002 -0.00020 0.00002 -0.76391 3.07990 0.07090 -0.00017 -0.00007 -0.21853 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S 1.22070 0.76511 1.37131 0.91832 1.34283 0.53736 0.15744 0.50663 0.01425 0.01079 0.01652 1.22070 0.76512 1.01275 1.27681 1.34285 0.23667 0.45815 0.50669 0.01151 0.01354 0.01650 1.22070 0.76511 1.05021 1.23940 1.34282 0.26811 0.42673 0.50669 0.01179 0.01324 0.01650 1.17480 0.81405 0.73596 0.93122 0.73979 0.73980 0.94710 0.20984 0.20982 0.30447 0.50324 0.10606 Mulliken charges: 1 1 2 3 4 5 Br Br Br C H 0.138745 0.138702 0.138711 -0.806861 0.390703 0.00000 2.60457102e-06 7.15811403e-05 -4.28927415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0002 -1.0902 1.0902 -51.4140 -51.4153 -50.1880 -0.0012 -0.0002 0.0005 -0.4082 -0.4095 0.8178 -0.0012 -0.0002 0.0005 1.0270 7.0846 -14.2004 -1.0199 -7.0893 0.8270 0.0021 -0.0023 0.8264 -0.0006 -530.5505 -530.4372 -88.8478 0.0354 0.9788 0.0224 6.7667 0.0052 -0.0014 -176.8366 -110.6420 -110.6180 -6.7679 -0.9742 0.0127 0 -78.7593318 2.693E-9 8.325E-5 -0.3035231,-0.3044759,0.607999,-0.0009211,-0.0001517,0.0003435 C01 [X(C1H1Br3)] 0.0000026 0.0000716 -0.4289274 @ -0.000005412 0.000033672 -0.000104206 0.000027820 -0.000019788 -0.000096141 -0.000050639 -0.000026958 -0.000119961 0.000014057 0.000014694 0.000237395 0.000014174 -0.000001621 0.000082913 251.72269999999997 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5BrBrBrCH/rB:;;s1s2s3;s4;/rC:;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005558 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(CHBr3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 251.72269999999997 0 1 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5BrBrBrCH/rB:;;s1s2s3;s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7938.inp" -scrdir="/scratch/" chk=000005558-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005558 1 2 3 4 5 79 79 79 12 1 78.9183361 78.9183361 78.9183361 12.0000000 1.0078250 3 3 3 0 1 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| 0.000234 0.000085 0.002410 0.001238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.207016e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 64.0889393650 45 85 45 14 14 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 251.72269999999997 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5BrBrBrCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.312543 0.000000 3.312050 3.312617 0.000000 1.999645 1.999706 1.999672 0.000000 2.545956 2.545895 2.545822 1.096283 0.000000 CHBr3 C1 1 C1 1 C1 1 0 0 0 0 0 251.72269999999997 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5BrBrBrCH/rB:;;s1s2s3;s4;/rC:;;;;; 1.1499143 1.1494275 0.5836505 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= 276 NPrTT= 1077 LenC2= 277 LenP2D= 1046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 45 RedAO= T EigKep= 1.82D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 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= 45 45 45 45 45 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -78.7272793360957 -78.7428520092713 -0.015572673176 -78.7427814581630 0.000070551108 -78.7436902471705 -0.000908789008 -78.7593063549884 -0.015616107818 -78.7593312555834 -0.000024900595 -78.7593315273567 -0.000000271773 -78.7593315278069 -0.000000000450 -78.7593315278427 -0.000000000036 -78.7593315278462 -0.000000000004 -78.7593315278 10 5.186604872765e+01 -2.961311885611e+02 1.014168689407e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1426527. IVT= 25513 IEndB= 25513 NGot= 2818572288 MDV= 2818010646 LenX= 2818010646 LenY= 2818008180 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 2818572189 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1401058. 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 2.41D-15 5.56D-09 XBig12= 1.35D+02 5.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.41D-15 5.56D-09 XBig12= 2.91D+01 1.30D+00. 15 vectors produced by pass 2 Test12= 2.41D-15 5.56D-09 XBig12= 2.02D-01 1.07D-01. 15 vectors produced by pass 3 Test12= 2.41D-15 5.56D-09 XBig12= 1.73D-04 5.23D-03. 15 vectors produced by pass 4 Test12= 2.41D-15 5.56D-09 XBig12= 3.50D-08 7.33D-05. 4 vectors produced by pass 5 Test12= 2.41D-15 5.56D-09 XBig12= 7.17D-12 8.52D-07. 1 vectors produced by pass 6 Test12= 2.41D-15 5.56D-09 XBig12= 8.71D-16 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 80 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.184 -0.001 70.153 0.000 0.000 26.951 126.372 -0.001 126.304 -0.005 -0.002 38.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT42.600S 2017-04-14T02:58:19.000+02:00 -10.06229 -0.82682 -0.75653 -0.75652 -0.61058 -0.44412 -0.41133 -0.41131 -0.29278 -0.29276 -0.27636 -0.27374 -0.27372 -0.25925 -0.13116 -0.07365 -0.07363 0.01420 0.02343 0.02345 0.05966 0.05967 0.06229 0.06229 0.06340 0.08883 0.15620 0.27370 0.30522 0.30524 0.36010 0.42303 0.42463 0.42467 0.44115 0.44121 0.46610 0.46613 0.51073 0.76071 0.99933 5.28621 6.47189 6.47248 22.40010 1-A. Mulliken charges: 1 1 2 3 4 5 Br Br Br C H 0.138732 0.138717 0.138714 -0.806866 0.390703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Br Br Br C 0.138732 0.138717 0.138714 -0.416163 0.00000 -2.56990067e-05 2.46413198e-05 4.28921931e-01 7.01839066e+01 -9.41825438e-04 7.01530066e+01 -1.64909892e-04 -1.78405261e-04 2.69514665e+01 -3.2913 -0.0004 0.0000 0.0002 2.0147 8.0081 146.0353 146.1888 210.9343 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 146.0351 146.1888 210.9343 504.8294 584.2652 584.7455 1134.4937 1134.9217 3152.9422 55.5147 55.5096 47.7695 7.0772 9.5104 9.5086 1.0515 1.0515 1.0885 0.6975 0.6990 1.2523 1.0627 1.9128 1.9156 0.7973 0.7980 6.3757 0.1658 0.1682 0.0491 0.5595 185.1140 185.1134 36.7962 36.8044 0.4922 35 35 35 6 1 0.48 0.08 0.01 -0.14 -0.47 0.00 -0.31 0.34 -0.01 -0.13 0.28 0.00 -0.20 0.42 0.00 -0.11 0.46 0.01 0.44 -0.16 -0.01 -0.37 -0.33 0.00 0.28 0.13 0.00 0.42 0.20 0.00 -0.19 -0.39 -0.03 0.43 0.03 -0.03 -0.24 0.36 -0.03 0.00 0.00 0.46 0.00 0.00 0.46 -0.02 -0.04 0.04 0.04 0.00 0.04 -0.02 0.04 0.04 0.00 0.00 -0.69 0.00 0.00 -0.71 0.04 0.06 -0.03 0.06 0.01 0.02 0.01 0.01 0.00 -0.64 -0.54 0.00 -0.41 -0.35 0.00 0.00 -0.03 0.01 0.05 -0.01 0.02 0.04 -0.06 -0.03 -0.54 0.64 0.00 -0.35 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -1.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.04 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -1.00 298.150 1.00000 1 2 3 4 5 35 35 35 6 1 78.91834 78.91834 78.91834 12.00000 1.00783 249.76283 1569.45710 1570.12183 3092.16056 1.0 0.0 2.0E-5 0.0 1.0 0.0 -2.0E-5 0.0 1.0 asymmetric 1 0.05519 0.05516 0.02801 1.14991 1.14943 0.58365 45454.2 210.11 210.33 303.49 726.34 840.63 841.32 1632.28 1632.90 4536.37 0.017313 0.022591 0.023535 -0.015448 -78.742019 -78.736741 -78.735797 -78.774780 14.176 15.472 82.047 0.000 0.000 0.000 0.889 2.981 42.447 0.889 2.981 30.411 12.398 9.510 9.189 1 0.617 1.907 2.723 2 0.617 1.907 2.721 3 0.643 1.824 2.036 4 0.860 1.239 0.646 5 0.941 1.065 0.478 6 0.942 1.064 0.477 0.127539e+08 7.105642 16.361345 0.117185e+16 15.068871 34.697358 0.831910e-07 -7.079924 -16.302127 1 0.139006e+01 0.143035 0.329350 2 0.138854e+01 0.142559 0.328255 3 0.941250e+00 -0.026295 -0.060547 4 0.324164e+00 -0.489236 -1.126507 5 0.259695e+00 -0.585536 -1.348248 6 0.259356e+00 -0.586103 -1.349553 0.764373e+01 0.883305 2.033886 1 0.197725e+01 0.296062 0.681709 2 0.197582e+01 0.295748 0.680985 3 0.156581e+01 0.194739 0.448403 4 0.109589e+01 0.039766 0.091565 5 0.106342e+01 0.026705 0.061490 6 0.106326e+01 0.026641 0.061343 0.100000e+01 0.000000 0.000000 0.155148e+09 8.190747 18.859892 0.988141e+06 5.994819 13.803580 000005558 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0001 1.0902 1.0902 -51.4130 -51.4163 -49.9597 0.0002 -0.0006 -0.0005 -0.4833 -0.4866 0.9700 0.0002 -0.0006 -0.0005 -7.0406 1.2969 -1.5272 7.0439 -1.2967 -6.2100 0.0005 -0.0005 -6.2091 -0.0002 -530.5814 -530.4255 -86.1966 -0.0019 5.9909 0.0035 -1.1027 0.0044 -0.0012 -176.8270 -111.3841 -111.3493 1.1020 -5.9859 0.0001 (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 -78.7593315 3.021E-9 8.474E-5 0.0173126 0.0225906 C01 [X(C1H1Br3)] 0.0000335 0.0000122 -0.4289219 -0.093614 0.0370022 0.0031806 0.036941 -0.8635261 -0.0655327 0.0081639 -0.1696098 -0.0249154 -0.703017 0.3150226 -0.0583522 0.3149997 -0.254055 0.0300755 -0.1510298 0.0778251 -0.0249204 -0.6392602 -0.3518539 0.0551504 -0.3518165 -0.3178409 0.0354797 0.142891 0.0918496 -0.024908 1.5497912 -0.0001806 0.000077 -0.000141 1.549376 -0.0000196 -0.0001464 -0.0000815 0.0471272 -0.1139 0.0000097 -0.0000558 0.0000168 -0.1139539 -0.0000028 0.0001213 0.0000166 0.0276166 70.1795744|-0.0107697|70.1573389|-0.0000789|0.0002298|26.9514665 0.02426271 -0.00498653 0.12962586 -0.00180152 0.03615356 0.02933044 -0.00550211 0.01311650 0.00012823 0.10755616 0.01690487 -0.01917918 0.00195378 -0.04303298 0.04604087 0.00183011 -0.00069853 0.00416363 0.03227129 -0.01659982 0.02929106 -0.00277634 -0.01156216 -0.00031271 -0.02880555 -0.00349674 0.00163964 0.09903048 -0.01537226 -0.02196131 0.00194119 0.00034479 0.00410666 -0.00108465 0.04818188 0.05491954 -0.00175769 -0.00086956 0.00416271 -0.00152834 -0.00123302 0.00417406 -0.03046951 -0.01954890 0.02941016 -0.01885896 0.00246538 0.00089273 -0.06009713 0.02133952 -0.01580298 -0.05600067 -0.02389966 0.01484878 0.16052795 0.00250368 -0.07113175 -0.01762364 0.02128910 -0.02962098 0.00809046 -0.02388205 -0.03404305 0.00951738 0.00010086 0.16039010 0.00175095 -0.03541127 -0.03747071 -0.03160848 0.01624683 -0.03732606 0.02982463 0.01914811 -0.03765456 -0.00002276 0.00005195 0.46103769 0.00287470 0.00096681 0.00109327 -0.01315138 0.00828534 -0.01993806 -0.01144793 -0.00925475 0.01890676 -0.02557120 -0.00001158 0.00005566 0.04729580 0.00095025 -0.01735362 -0.02242488 0.00828259 -0.00134736 0.01029253 -0.00924093 -0.00302184 0.01213410 -0.00000610 -0.02559432 -0.00003561 0.00001418 0.04731713 -0.00002185 0.00082581 -0.00018607 0.00073730 -0.00036776 -0.00030270 -0.00068204 -0.00045574 -0.00009239 0.00008423 -0.00003615 -0.34858636 -0.00011763 0.00003385 0.34916752 -0.00001256 -0.00006474 0.00009806 0.00000914 0.00003157 0.00009766 0.00001706 0.00007385 0.00012158 -0.00001135 -0.00002118 -0.00023380 -0.00000229 -0.00001950 -0.00008350 0.000012562 0.000064735 -0.000098060 -0.000009145 -0.000031575 -0.000097662 -0.000017057 -0.000073845 -0.000121575 0.000011346 0.000021183 0.000233799 0.000002293 0.000019502 0.000083499 251.72269999999997 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5BrBrBrCH/rB:;;s1s2s3;s4;/rC:;;;;;