Gaussian 09 GINC-KIMIK2028 CBGUSER 000297382 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.9776999999999 0 1 AuxInfo=1/0/N:10,6,9,5,4,8,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17BrOOC3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s3;s1s5s7;s6s7;s2;s5;s6;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27253.inp" -scrdir="/scratch/" chk=000297382.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000297382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 5 5 6 6 7 7 9 10 10 10 8 4 10 7 17 5 6 8 11 9 12 8 9 13 14 15 16 1.8994 1.3792 1.4477 1.3741 0.9897 1.4139 1.399 1.3867 1.092 1.3985 1.0863 1.4126 1.4 1.0873 1.0987 1.0934 1.0934 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 4 7 2 2 5 4 4 8 4 4 9 3 3 8 1 1 5 6 6 7 2 2 2 14 14 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 17 5 6 6 8 11 11 9 12 12 8 9 9 5 7 7 7 13 13 14 15 16 15 16 16 117.6696 111.5986 112.2139 125.9317 121.8544 118.7542 119.2344 122.0115 118.9654 121.4534 119.5812 116.186 122.7931 121.0209 119.9357 120.2937 119.7707 119.6345 119.922 120.4435 101.5579 110.4329 110.4333 110.9283 110.9281 112.0907 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|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 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 10 10 4 4 4 17 17 2 2 6 6 2 2 5 5 4 4 11 11 4 4 12 12 3 3 9 9 3 3 8 8 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 4 4 10 10 10 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 5 6 14 15 16 8 9 8 11 8 11 9 12 9 12 1 7 1 7 7 13 7 13 1 5 1 5 6 13 6 13 -179.9997 0.0004 -179.9995 62.2735 -62.2725 179.9924 -0.0093 179.9993 -0.0007 -0.0008 179.9992 -179.9989 0.0005 0.0011 -179.9994 -179.9993 -0.0001 0.0007 179.9999 -0.0005 179.9996 180.0 0.0001 -0.0018 179.999 179.9999 0.0007 -179.9986 0.0013 -0.0004 179.9995 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|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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 84 102 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 17 17 17 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= 2701 NPrTT= 13582 LenC2= 2613 LenP2D= 9523. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 5.24D-04 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01060 0.01967 0.01973 0.01999 0.02010 0.02035 0.02062 0.02091 0.02096 0.02099 0.02105 0.02159 0.09861 0.10604 0.13665 0.16000 0.16000 0.16000 0.16045 0.16156 0.16752 0.18398 0.21613 0.22433 0.23892 0.24932 0.25001 0.26369 0.30085 0.33838 0.34419 0.34422 0.34658 0.35121 0.35511 0.38449 0.40403 0.41428 0.43040 0.45119 0.45452 0.49394 0.49666 0.51457 0.51879 RFO step: Lambda=-1.41715496D-06. 1 2 3 0.00162048 0.00000124 0.00000000 0.00000077 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3.68675 2.65422 2.76676 2.64915 1.86922 2.68076 2.67366 2.64955 2.06542 2.67072 2.06569 2.68320 2.66982 2.07435 2.07817 2.09375 2.09375 2.04627 1.93162 2.00547 2.18444 2.09327 2.09294 2.07466 2.11559 2.08351 2.11994 2.07974 2.06269 2.15283 2.06767 2.08466 2.08644 2.11208 2.11690 2.08226 2.08402 1.83449 1.94327 1.94327 1.91408 1.91408 1.91316 3.14159 0.00000 -3.14159 1.07039 -1.07039 3.14153 -0.00008 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00019 -0.00004 -0.00005 0.00008 0.00010 0.00003 -0.00021 0.00040 -0.00011 0.00004 0.00004 -0.00015 0.00028 -0.00005 -0.00001 -0.00006 -0.00006 -0.00027 0.00012 0.00027 -0.00038 0.00011 -0.00008 0.00011 -0.00003 -0.00001 -0.00008 0.00009 0.00020 -0.00014 -0.00005 -0.00005 0.00006 0.00000 0.00003 -0.00004 0.00001 0.00006 0.00003 0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00013 0.00002 -0.00005 -0.00005 0.00009 -0.00006 0.00005 0.00001 0.00011 0.00005 0.00016 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00012 0.00014 0.00007 -0.00009 0.00002 0.00005 -0.00014 0.00009 0.00000 -0.00010 0.00010 -0.00010 0.00001 0.00009 0.00009 0.00004 -0.00013 -0.00003 0.00005 -0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00112 0.00030 -0.00022 0.00031 0.00036 -0.00022 -0.00028 0.00067 -0.00034 -0.00026 -0.00001 -0.00078 0.00064 -0.00012 -0.00003 -0.00020 -0.00020 -0.00079 0.00020 0.00085 -0.00119 0.00035 -0.00050 0.00102 -0.00053 -0.00012 -0.00014 0.00026 0.00102 -0.00061 -0.00041 -0.00053 0.00005 0.00048 0.00020 -0.00037 0.00017 0.00045 0.00016 0.00016 -0.00012 -0.00012 -0.00048 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00107 0.00017 -0.00020 0.00026 0.00031 -0.00013 -0.00034 0.00072 -0.00033 -0.00015 0.00003 -0.00062 0.00062 -0.00012 -0.00003 -0.00019 -0.00019 -0.00091 0.00035 0.00091 -0.00128 0.00037 -0.00044 0.00088 -0.00044 -0.00012 -0.00024 0.00036 0.00093 -0.00060 -0.00032 -0.00044 0.00009 0.00035 0.00017 -0.00032 0.00014 0.00039 0.00016 0.00016 -0.00014 -0.00014 -0.00041 0.00000 0.00000 0.00000 -0.00015 0.00015 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.68782 2.65439 2.76656 2.64941 1.86953 2.68063 2.67332 2.65027 2.06509 2.67056 2.06572 2.68257 2.67045 2.07423 2.07814 2.09356 2.09356 2.04536 1.93197 2.00639 2.18316 2.09364 2.09250 2.07554 2.11515 2.08338 2.11970 2.08011 2.06361 2.15223 2.06734 2.08422 2.08653 2.11243 2.11708 2.08195 2.08416 1.83488 1.94343 1.94343 1.91394 1.91394 1.91275 3.14159 0.00000 -3.14159 1.07024 -1.07024 3.14154 -0.00006 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000105 0.005871 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292858e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 5 5 6 6 7 7 9 10 10 10 8 4 10 7 17 5 6 8 11 9 12 8 9 13 14 15 16 1.9509 1.4046 1.4641 1.4019 0.9892 1.4186 1.4148 1.4021 1.093 1.4133 1.0931 1.4199 1.4128 1.0977 1.0997 1.108 1.108 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 4 7 2 2 5 4 4 8 4 4 9 3 3 8 1 1 5 6 6 7 2 2 2 14 14 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 17 5 6 6 8 11 11 9 12 12 8 9 9 5 7 7 7 13 13 14 15 16 15 16 16 117.2427 110.6737 114.9052 125.1591 119.9358 119.9165 118.8694 121.2141 119.3762 121.4633 119.1605 118.1833 123.348 118.4687 119.4422 119.5444 121.0134 121.2895 119.305 119.4055 105.1083 111.3413 111.3413 109.6688 109.6688 109.6158 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 10 10 4 4 4 17 17 2 2 6 6 2 2 5 5 4 4 11 11 4 4 12 12 3 3 9 9 3 3 8 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 4 4 10 10 10 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 5 6 14 15 16 8 9 8 11 8 11 9 12 9 12 1 7 1 7 7 13 7 13 1 5 1 5 6 13 6 179.9999 -0.0002 -180.0 61.3289 -61.3288 179.9962 -0.0043 179.9999 0.0 -0.0001 -180.0 179.9999 0.0001 -0.0001 -180.0 -179.9999 0.0001 0.0 180.0 0.0002 -179.9997 -179.9999 0.0001 -0.0005 179.9996 -180.0 0.0001 -179.9997 0.0003 -0.0002 -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 = 0.0|-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 = 0.0|-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 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,6,9,5,4,8,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17BrOOC3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s3;s1s5s7;s6s7;s2;s5;s6;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.164533 0.000000 3.004760 5.510188 0.000000 4.173143 1.379196 4.140857 0.000000 2.856457 2.318615 3.642556 1.413949 0.000000 4.718828 2.474688 3.696146 1.399037 2.458569 0.000000 2.882700 4.141009 1.374058 2.768329 2.421512 2.419129 0.000000 1.899375 3.603549 2.365711 2.410113 1.386709 2.819520 1.412611 0.000000 4.198346 3.715422 2.435523 2.410048 2.822645 1.398543 1.399995 2.448228 0.000000 6.514588 1.447724 6.425673 2.419195 3.660842 2.876340 5.063290 4.823771 4.272602 0.000000 3.001046 2.489832 4.536194 2.167879 1.091952 3.434702 3.426962 2.172709 3.914037 3.936988 0.000000 5.805103 2.781715 4.582316 2.173337 3.447102 1.086297 3.402029 3.905815 2.153119 2.598866 4.333502 0.000000 5.046753 4.620119 2.703875 3.398420 3.909873 2.157555 2.164401 3.433665 1.087258 4.944072 5.001293 2.477149 0.000000 7.132128 1.985029 7.372635 3.257064 4.299768 3.931055 5.999597 5.582744 5.316213 1.098668 4.316106 3.696433 6.029829 0.000000 6.808123 2.096831 6.445409 2.734537 4.028609 2.868605 5.126720 5.059498 4.209561 1.093409 4.429066 2.406729 4.755678 1.805772 0.000000 6.808139 2.096836 6.445412 2.734535 4.028613 2.868590 5.126727 5.059505 4.209559 1.093409 4.429072 2.406696 4.755672 1.805770 1.813921 0.000000 3.993253 6.007130 0.989652 4.629764 4.382203 3.897160 1.966867 3.219340 2.509762 6.749353 5.353365 4.611993 2.352615 7.760933 6.679130 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-0.15891 0.45333 -0.13564 0.45784 0.22157 0.67948 0.00003 -0.34313 -0.02154 -0.38881 -0.42739 -0.00125 0.05331 -0.00838 -0.55713 0.33165 0.00829 -0.00370 -0.00137 0.00323 -0.00252 -0.00897 -0.00876 0.00353 -0.02916 0.01408 0.00034 0.00007 -0.00123 0.00039 0.00117 0.00013 -0.00074 0.00094 0.00037 0.00954 -0.00366 -0.01211 -0.00607 -0.00845 0.02172 0.02781 0.06123 0.04472 -0.07668 0.05325 -0.01836 0.00000 -0.00541 -0.00917 -0.05399 -0.00001 0.06114 -0.02169 0.00001 -0.09432 -0.02574 0.00000 0.00000 0.02310 0.00000 0.00001 -0.00005 0.06027 0.00006 1.17056 -0.05797 0.00006 -0.59256 0.35689 -0.36031 0.14500 -0.00004 -0.18330 -0.04073 0.25512 -0.00006 -0.72003 0.23291 -0.06254 -0.00001 -0.86347 -0.26105 0.00000 -0.27704 0.16835 0.08690 -0.00004 0.08875 -0.00009 -0.03619 0.23348 -0.31053 0.24521 0.00015 0.00001 -0.26341 -0.01393 -0.13066 0.26967 0.00001 -0.23082 0.00001 0.15062 0.34902 -0.04763 -0.10515 -0.39181 0.51256 0.00015 0.42099 0.31565 0.00012 -0.72763 1.62661 0.37612 -0.44421 -0.00172 -0.29302 -0.60821 -0.06988 0.00000 0.46613 -0.86184 0.14645 -0.24393 0.12305 -0.14046 0.00918 0.30887 -0.21738 -0.27330 -0.00995 -0.03550 0.00238 0.03918 0.06614 0.05080 -0.01548 -0.00331 -0.00561 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21244 0.79160 1.13093 1.18024 1.35575 0.31496 0.36037 0.54407 0.01478 0.02531 0.02322 1.13228 0.85939 0.94359 0.89229 0.96362 1.16893 1.31782 0.13428 0.36970 0.47867 1.13227 0.85945 0.94733 0.89503 1.08477 1.06634 1.31934 0.32335 0.26562 0.52469 1.17440 0.81406 0.77624 0.28092 0.79552 0.93190 0.83137 -0.05984 -0.08500 0.20221 1.17432 0.81404 0.75119 0.52890 0.89945 0.94914 0.79264 0.01570 0.18625 0.21735 1.17427 0.81416 0.74632 0.50374 0.93290 0.91276 0.81243 0.07628 0.08399 0.27980 1.17436 0.81402 0.77288 0.26327 0.79246 0.92926 0.84491 -0.00888 -0.21112 0.17930 1.17439 0.81400 0.73715 0.71143 0.86783 0.86376 0.85044 0.06459 0.00430 0.29052 1.17428 0.81414 0.74385 0.52741 0.91189 0.92494 0.81640 0.04722 0.13916 0.27328 1.17432 0.81428 0.75143 0.68070 0.77769 0.90214 0.97274 0.11546 0.16952 0.18157 0.50832 0.21540 0.51783 0.23433 0.51666 0.25502 0.51367 0.24025 0.51720 0.26071 0.51720 0.26071 0.48350 0.15805 -2.8830 3.8242 -0.0003 4.7892 -62.3505 -58.8278 -70.8141 2.7536 -0.0011 -0.0007 1.6469 5.1697 -6.8166 2.7536 -0.0011 -0.0007 -109.9452 62.0175 -0.0145 0.6454 35.1792 -0.0068 -21.9645 13.3957 -0.0059 -0.0023 -1785.3978 -653.6794 -87.3295 147.9442 -0.0092 171.5173 0.0049 0.0028 0.0095 -378.4009 -342.4902 -145.9088 -0.0020 -0.0033 44.9207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,6,9,5,4,8,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17BrOOC3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s3;s1s5s7;s6s7;s2;s5;s6;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.275762 0.000000 3.078788 5.640658 0.000000 4.241762 1.404551 4.242119 0.000000 2.908803 2.379777 3.715520 1.418599 0.000000 4.774866 2.502640 3.764321 1.414840 2.453036 0.000000 2.924746 4.241777 1.401871 2.841196 2.456293 2.463212 0.000000 1.950943 3.679220 2.421058 2.441765 1.402080 2.823934 1.419887 0.000000 4.239608 3.764594 2.477662 2.441492 2.816037 1.413282 1.412809 2.434044 0.000000 6.626267 1.464107 6.532539 2.449299 3.720234 2.893131 5.146869 4.889224 4.305188 0.000000 3.025586 2.557481 4.598754 2.168919 1.092972 3.435317 3.452545 2.179162 3.908884 4.018351 0.000000 5.867784 2.802532 4.641728 2.193436 3.453557 1.093115 3.443024 3.916844 2.167435 2.601459 4.349727 0.000000 5.098190 4.666307 2.730865 3.433747 3.913735 2.172778 2.173444 3.430628 1.097700 4.964300 5.006563 2.483190 0.000000 7.316189 2.047516 7.523552 3.326857 4.427049 3.965580 6.125538 5.710505 5.371027 1.099719 4.484332 3.695192 6.060500 0.000000 6.920503 2.133517 6.537339 2.772950 4.090315 2.879265 5.199921 5.120965 4.231120 1.107965 4.516608 2.394800 4.757967 1.804767 0.000000 6.920502 2.133517 6.537336 2.772950 4.090314 2.879266 5.199921 5.120964 4.231119 1.107965 4.516606 2.394802 4.757965 1.804767 1.810911 0.000000 4.067798 6.108981 0.989151 4.708684 4.433248 3.945385 1.980598 3.256367 2.540542 6.822527 5.398131 4.648335 2.369781 7.867267 6.734309 6.734323 0.000000 1.8133740 0.5002895 0.3931187 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 2701 NPrTT= 13582 LenC2= 2610 LenP2D= 9489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 5.43D-04 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -434.050276615536 -434.098284535837 -0.048007920302 -434.198110782871 -0.099826247033 -434.198914580316 -0.000803797445 -434.202276968380 -0.003362388065 -434.202432204913 -0.000155236532 -434.202440422262 -0.000008217349 -434.202444160373 -0.000003738111 -434.202444285688 -0.000000125315 -434.202444294674 -0.000000008986 -434.202444296093 -0.000000001420 -434.202444296278 -0.000000000185 -434.202444296297 -0.000000000019 -434.202444296304 -0.000000000007 -434.202444296 14 4.237536621677e+02 -1.961482019771e+03 6.273845311065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23264254. IVT= 59639 IEndB= 59639 NGot= 939524096 MDV= 917216673 LenX= 917216673 LenY= 917203007 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.13426298e+00 1.50455654e+00 -1.25200383e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014505036 -0.011511673 0.000000342 -0.007809868 -0.008165027 0.000000957 0.022971420 0.011044017 -0.000002520 0.004576345 -0.011367710 0.000000943 -0.002355482 -0.000157624 0.000000244 -0.007989478 0.003991519 -0.000001444 0.000628501 -0.001001247 0.000001525 -0.007444236 0.006177051 -0.000000683 0.001043131 -0.001937931 0.000000120 -0.003279818 -0.014584014 0.000000672 -0.000793075 0.000159436 -0.000000327 -0.003907709 0.002802024 -0.000000177 0.002152477 0.006036778 0.000000090 -0.006495116 0.005457671 -0.000000330 -0.003163192 0.007182601 -0.005564199 -0.003162767 0.007182660 0.005563632 0.000523832 -0.001308531 0.000001154 0.022971420 0.006266808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -434.207770604859 -434.207784787101 -0.000014182242 -434.207780755422 0.000004031679 -434.207786581944 -0.000005826522 -434.207786693407 -0.000000111462 -434.207786704011 -0.000000010604 -434.207786705567 -0.000000001556 -434.207786705584 -0.000000000017 -434.207786705588 -0.000000000004 -434.207786706 9 4.233085568888e+02 -1.948419668168e+03 6.210956291160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23263672. IVT= 59639 IEndB= 59639 NGot= 939524096 MDV= 917216673 LenX= 917216673 LenY= 917203007 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= 6670 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -18.800848 -18.798132 -9.980204 -9.972871 -9.962389 -9.956892 -9.925446 -9.920923 -9.918435 -0.980450 -0.974019 -0.797650 -0.747594 -0.697560 -0.674070 -0.640262 -0.581511 -0.542896 -0.506615 -0.476801 -0.452608 -0.418798 -0.409594 -0.391756 -0.389204 -0.375660 -0.372982 -0.342151 -0.323867 -0.311593 -0.289134 -0.281646 -0.258533 -0.244422 -0.220533 -0.186556 -0.052579 -0.042609 -0.026593 0.019163 0.039165 0.059938 0.064088 0.065066 0.086351 0.095642 0.096806 0.136362 0.144264 0.162462 0.163837 0.167223 0.190768 0.210265 0.226042 0.231720 0.252406 0.282073 0.282181 0.289071 0.310886 0.333484 0.343422 0.357219 0.358779 0.363241 0.389102 0.394062 0.396018 0.412739 0.414227 0.425460 0.431090 0.439889 0.467720 0.484568 0.491836 0.514089 0.551102 0.597026 0.612786 0.635728 0.689991 0.700796 0.713844 0.752314 0.778226 0.792799 0.846350 0.862303 0.905936 0.920809 0.980165 1.004416 1.031249 1.038005 1.052247 1.073977 1.094344 1.135291 1.240006 1.294596 1.415020 1.705518 1.795768 7.548233 22.244975 22.505630 22.506696 22.556536 22.623354 22.677984 22.762184 41.512538 41.556809 29.116673 29.116550 15.956749 15.957198 15.956793 15.958371 15.955005 15.955064 15.953919 2.574360 2.537644 1.466018 0.947274 1.714084 1.478510 1.710329 1.537965 1.710130 1.448408 1.653131 1.456960 1.156836 1.283191 1.270808 1.348992 1.514274 1.186190 1.592442 1.513853 1.980195 2.104626 1.113420 1.685018 0.790081 1.084966 1.868251 1.399438 1.473274 1.822428 1.362808 1.642201 0.240943 0.611651 0.463172 1.203971 1.348024 1.859206 1.543330 1.788401 1.196652 1.761640 1.811803 1.592602 0.980153 1.095573 1.576407 1.693534 1.440040 1.293817 1.896301 1.466567 1.362697 1.822729 1.430745 1.247113 1.787454 2.011637 2.066845 1.518679 1.433187 2.177374 1.787723 1.812267 2.037809 1.149642 1.979989 1.407519 1.895643 2.529165 3.124091 2.044828 2.020444 2.735821 2.625633 2.226433 2.499472 2.776842 2.327406 3.093579 2.884060 2.817086 2.757652 2.904268 2.864546 2.730443 2.496897 2.657885 2.992862 2.660697 2.843538 2.639760 2.698712 2.923234 5.143283 5.350724 3.396245 57.401152 57.390213 57.405035 57.403443 57.388855 57.395922 57.381348 105.845943 105.840773 4.233085568888D+02 PT316.600S 2018-04-18T16:07:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C C C H H H H H H H 0.046318 -0.260573 -0.418185 0.338213 -0.328970 -0.336647 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-0.03130 0.06971 -0.01837 -0.55237 0.31947 0.01418 -0.00356 0.00244 -0.00261 -0.00412 -0.01016 -0.00858 0.00327 -0.02906 0.01241 0.00039 0.00004 -0.00120 0.00034 0.00113 0.00010 -0.00065 0.00089 0.00039 0.01068 -0.00307 -0.01172 -0.00651 -0.00919 0.02040 0.02312 0.06055 0.04447 -0.08266 0.05244 -0.01268 0.00000 -0.00983 -0.02919 -0.05149 0.05601 0.00002 -0.02813 0.00001 -0.09309 -0.02770 0.00000 0.00000 0.02129 0.00000 0.00001 -0.00002 0.03707 0.00003 1.13639 -0.21810 0.00003 -0.64675 0.05591 -0.41620 0.12507 -0.00003 -0.31187 -0.06134 -0.00002 -0.53049 -0.42966 -0.16753 0.00430 -0.00002 -0.82239 -0.48739 -0.11436 0.00008 -0.23033 0.07640 -0.00002 0.06552 -0.00003 0.23037 0.14659 -0.17025 -0.40008 0.00011 -0.00005 0.26863 0.04861 0.09238 0.27447 0.00000 -0.23833 0.00000 0.11047 0.34422 -0.06370 -0.06981 -0.37498 0.48709 -0.00002 0.45070 0.47801 0.00001 -0.53418 1.56367 0.70368 -0.30827 0.00591 -0.33673 0.44614 -0.16181 -0.00001 0.47641 -0.93938 0.12240 -0.24247 0.11508 -0.10278 0.00025 0.31414 -0.18881 -0.26473 -0.01002 -0.00871 -0.03301 0.03472 0.06956 0.04321 -0.01550 -0.00462 -0.00233 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21394 0.78554 1.12089 1.17787 1.35617 0.32275 0.37254 0.55187 0.01455 0.02496 0.02364 1.13233 0.85936 0.94553 0.90201 0.95209 1.15882 1.31786 0.14848 0.36784 0.48125 1.13231 0.85941 0.95001 0.90214 1.07344 1.05792 1.32125 0.33666 0.25639 0.52793 1.17444 0.81408 0.77441 0.30440 0.78798 0.92257 0.82575 -0.06147 -0.08285 0.20497 1.17433 0.81407 0.75089 0.53653 0.88988 0.95015 0.79288 0.01034 0.18093 0.22342 1.17431 0.81418 0.74701 0.51662 0.92512 0.90700 0.80478 0.07927 0.07924 0.28073 1.17440 0.81405 0.77034 0.29326 0.78655 0.91944 0.83954 -0.00458 -0.19282 0.18619 1.17446 0.81402 0.73826 0.71319 0.85018 0.84900 0.84509 0.07421 0.00485 0.28528 1.17432 0.81415 0.74417 0.53769 0.90289 0.92002 0.80930 0.03477 0.13888 0.27509 1.17435 0.81432 0.74825 0.68763 0.78526 0.88556 0.96410 0.12225 0.16880 0.18573 0.50749 0.21870 0.51486 0.24031 0.51262 0.26610 0.51272 0.23961 0.51161 0.26817 0.51161 0.26817 0.48449 0.15738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C C C H H H H H H H 0.035281 -0.265570 -0.417458 0.335711 -0.323410 -0.328262 0.413636 -0.348547 -0.351293 -0.536253 0.273813 0.244822 0.221284 0.247668 0.220224 0.220224 0.358132 0.00000 -1.21774053e+00 1.56186985e+00 -7.68870785e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0952 3.9699 -0.0002 5.0339 -62.6263 -58.9597 -71.2495 2.3733 -0.0007 -0.0004 1.6522 5.3188 -6.9710 2.3733 -0.0007 -0.0004 -120.7107 65.7470 -0.0142 0.2714 37.3516 -0.0054 -23.1976 14.3779 -0.0054 -0.0016 -1842.6582 -665.3852 -88.3163 144.1864 -0.0070 176.6218 0.0077 0.0021 0.0119 -393.9630 -357.6007 -148.6461 0.0005 -0.0015 46.1786 0 -434.2077867 7.909E-9 1.521E-4 1.2283707,3.9543839,-5.1827546,1.7644701,-0.0005548,-0.0003039 C01 [X(C7H7Br1O2)] -1.2177405 1.5618699 -0.0000769 @ 0.000119127 -0.000148438 0.000000015 -0.000119560 0.000107421 0.000000011 -0.000042976 0.000081042 -0.000000570 0.000203070 0.000071679 -0.000000048 -0.000441456 -0.000306476 -0.000000011 -0.000165674 -0.000105136 0.000000055 0.000221285 -0.000541463 0.000000294 0.000199187 0.000474349 0.000000086 -0.000104204 0.000194734 -0.000000205 0.000155208 0.000043208 0.000000010 0.000082075 0.000097635 0.000000001 -0.000082908 -0.000030848 0.000000009 -0.000028520 -0.000049134 -0.000000018 -0.000021283 0.000046472 -0.000000006 -0.000021676 -0.000014949 0.000065768 -0.000021668 -0.000014950 -0.000065777 0.000069974 0.000094852 0.000000386 195.9776999999999 AuxInfo=1/0/N:10,6,9,5,4,8,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17BrOOC3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s3;s1s5s7;s6s7;s2;s5;s6;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000297382 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.9776999999999 0 1 AuxInfo=1/0/N:10,6,9,5,4,8,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17BrOOC3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s3;s1s5s7;s6s7;s2;s5;s6;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27591.inp" -scrdir="/scratch/" chk=000297382-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 000297382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000687 0.000164 0.006090 0.002081 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.822696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.8076854223 115 263 115 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,6,9,5,4,8,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17BrOOC3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s3;s1s5s7;s6s7;s2;s5;s6;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.275762 0.000000 3.078787 5.640659 0.000000 4.241761 1.404552 4.242118 0.000000 2.908803 2.379777 3.715521 1.418599 0.000000 4.774866 2.502640 3.764322 1.414840 2.453037 0.000000 2.924745 4.241777 1.401871 2.841195 2.456293 2.463213 0.000000 1.950943 3.679220 2.421058 2.441764 1.402080 2.823935 1.419887 0.000000 4.239608 3.764593 2.477662 2.441491 2.816037 1.413282 1.412809 2.434044 0.000000 6.626267 1.464107 6.532539 2.449299 3.720234 2.893130 5.146869 4.889224 4.305187 0.000000 3.025586 2.557481 4.598754 2.168919 1.092972 3.435317 3.452545 2.179162 3.908884 4.018351 0.000000 5.867785 2.802532 4.641729 2.193436 3.453558 1.093115 3.443025 3.916845 2.167435 2.601459 4.349727 0.000000 5.098189 4.666308 2.730865 3.433747 3.913736 2.172778 2.173445 3.430628 1.097700 4.964301 5.006563 2.483191 0.000000 7.316189 2.047515 7.523552 3.326857 4.427048 3.965579 6.125537 5.710505 5.371027 1.099719 4.484332 3.695191 6.060500 0.000000 6.920503 2.133517 6.537339 2.772951 4.090315 2.879265 5.199921 5.120965 4.231119 1.107965 4.516608 2.394800 4.757967 1.804767 0.000000 6.920502 2.133517 6.537337 2.772950 4.090314 2.879266 5.199921 5.120964 4.231119 1.107965 4.516606 2.394802 4.757965 1.804767 1.810912 0.000000 4.067798 6.108981 0.989152 4.708683 4.433248 3.945385 1.980598 3.256366 2.540542 6.822527 5.398131 4.648336 2.369780 7.867267 6.734309 6.734323 0.000000 C7H7BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,6,9,5,4,8,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17BrOOC3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s3;s1s5s7;s6s7;s2;s5;s6;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;; 1.8133746 0.5002895 0.3931187 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= 2701 NPrTT= 13582 LenC2= 2610 LenP2D= 9489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 5.43D-04 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -434.065548744955 -434.107104416422 -0.041555671467 -434.202657346633 -0.095552930211 -434.203967390428 -0.001310043796 -434.207625989049 -0.003658598621 -434.207795556777 -0.000169567728 -434.207801616177 -0.000006059400 -434.207803641938 -0.000002025761 -434.207803869922 -0.000000227984 -434.207803883313 -0.000000013390 -434.207803885346 -0.000000002034 -434.207803885552 -0.000000000205 -434.207803885574 -0.000000000022 -434.207803885579 -0.000000000004 -434.207803886 14 4.233085372935e+02 -1.948419543619e+03 6.210955170177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=23263860. IVT= 59827 IEndB= 59827 NGot= 939524096 MDV= 917216485 LenX= 917216485 LenY= 917202819 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523807 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23255243. 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 5.27D-15 1.85D-09 XBig12= 2.96D+02 8.69D+00. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.27D-15 1.85D-09 XBig12= 7.94D+01 1.82D+00. 51 vectors produced by pass 2 Test12= 5.27D-15 1.85D-09 XBig12= 6.84D-01 1.78D-01. 51 vectors produced by pass 3 Test12= 5.27D-15 1.85D-09 XBig12= 6.16D-04 5.59D-03. 41 vectors produced by pass 4 Test12= 5.27D-15 1.85D-09 XBig12= 7.18D-08 3.33D-05. 7 vectors produced by pass 5 Test12= 5.27D-15 1.85D-09 XBig12= 8.17D-12 4.46D-07. 2 vectors produced by pass 6 Test12= 5.27D-15 1.85D-09 XBig12= 7.76D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 255 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.917 -1.098 103.075 0.000 -0.003 42.081 268.593 0.248 207.540 0.000 -0.005 60.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.700S 2018-04-18T16:09:49.000+02:00 -18.80085 -18.79813 -9.98020 -9.97288 -9.96239 -9.95689 -9.92545 -9.92092 -9.91844 -0.98045 -0.97402 -0.79766 -0.74760 -0.69756 -0.67407 -0.64026 -0.58151 -0.54290 -0.50662 -0.47680 -0.45261 -0.41880 -0.40959 -0.39176 -0.38921 -0.37566 -0.37298 -0.34215 -0.32387 -0.31160 -0.28913 -0.28165 -0.25853 -0.24444 -0.22054 -0.18656 -0.05259 -0.04261 -0.02659 0.01915 0.03916 0.05985 0.06407 0.06505 0.08635 0.09565 0.09680 0.13636 0.14427 0.16247 0.16383 0.16722 0.19077 0.21026 0.22605 0.23171 0.25237 0.28206 0.28223 0.28907 0.31089 0.33346 0.34340 0.35720 0.35879 0.36323 0.38908 0.39405 0.39598 0.41268 0.41423 0.42548 0.43111 0.43988 0.46769 0.48458 0.49182 0.51408 0.55110 0.59703 0.61280 0.63569 0.68998 0.70081 0.71383 0.75231 0.77823 0.79280 0.84635 0.86229 0.90593 0.92084 0.98016 1.00443 1.03125 1.03801 1.05223 1.07392 1.09434 1.13529 1.24002 1.29460 1.41503 1.70551 1.79575 7.54821 22.24497 22.50564 22.50669 22.55653 22.62335 22.67798 22.76218 41.51254 41.55681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C C C H H H H H H H 0.035270 -0.265540 -0.417448 0.335526 -0.323320 -0.328123 0.413666 -0.348686 -0.351274 -0.536216 0.273788 0.244831 0.221287 0.247664 0.220217 0.220217 0.358138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O C C C C C C C 0.035270 -0.265540 -0.059310 0.335526 -0.049532 -0.083292 0.413666 -0.348686 -0.129986 0.151883 0.00000 -1.60454795e+00 1.16094003e+00 -7.67861306e-05 1.49917316e+02 -1.09804666e+00 1.03074869e+02 4.70426632e-04 -2.50308733e-03 4.20808373e+01 -6.1357 -4.7898 -0.0010 -0.0007 -0.0002 8.2696 78.5890 122.6338 153.6753 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 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 78.5685 122.6290 153.6752 181.8049 221.6800 243.6589 263.4307 313.3289 361.9937 390.9009 435.6034 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