Gaussian 09 GINC-KIMIK2063 CBGUSER 000219491 EM64L-G09RevD.01 28-Nov-2017 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 289.88839999999993 0 1 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s6;s1s7;s2s8;s9s10;s3s4s6;s8;s11;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2270.inp" -scrdir="/scratch/" chk=000219491.chk nprocshared=4 mem=3GB #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 000219491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 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 3 3 4 5 5 5 6 6 6 7 8 8 9 10 11 9 10 12 17 12 7 15 16 7 8 12 9 10 13 11 11 14 1.8919 1.8992 1.3758 0.9979 1.22 1.3651 1.0244 1.009 1.4279 1.411 1.4587 1.4336 1.386 1.099 1.3781 1.4121 1.096 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 12 7 7 15 7 7 8 5 5 6 6 6 10 1 1 7 2 2 8 9 9 10 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 15 16 16 8 12 12 6 9 9 10 13 13 7 11 11 8 11 11 10 14 14 4 6 6 111.7912 120.2507 123.261 116.4878 119.6507 120.113 120.2363 122.6366 119.5442 117.8192 120.4624 118.4439 121.0937 116.2172 121.775 122.0077 119.9603 118.8813 121.1584 118.9016 120.9146 120.1838 118.5888 112.7993 128.6119 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 D32 D33 D34 17 17 15 15 16 16 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 6 6 13 13 1 1 7 7 2 2 8 8 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 6 6 9 6 9 5 9 5 9 10 13 10 13 3 4 3 4 1 11 1 11 2 11 2 11 10 14 10 14 9 14 9 14 -0.0276 179.981 -0.1097 179.9208 -179.8824 0.1481 -179.9446 0.0255 0.0565 -179.9734 -0.0077 179.9926 179.9912 -0.0085 179.9974 0.007 -0.0015 -179.9919 -0.0527 179.9445 179.9763 -0.0265 179.9875 -0.0107 -0.0128 179.989 -179.9941 -0.0001 0.0089 -179.9971 -179.988 0.0179 0.0102 -179.9839 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 86 102 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= 3240 NPrTT= 16168 LenC2= 3146 LenP2D= 11309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 4.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01317 0.01669 0.01736 0.01865 0.01972 0.02012 0.02015 0.02070 0.02122 0.02129 0.02150 0.02151 0.02222 0.06273 0.11253 0.15900 0.16001 0.16002 0.16168 0.18369 0.18941 0.22781 0.23433 0.24174 0.24715 0.25000 0.25284 0.25533 0.28742 0.33828 0.34133 0.35763 0.37675 0.40161 0.43002 0.43098 0.43837 0.46022 0.46844 0.47415 0.48137 0.49224 0.51790 0.60362 0.84375 RFO step: Lambda=-2.04228458D-07. 1 2 0.00033079 0.00000015 0.00000056 0.00000055 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 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 D32 D33 D34 3.71381 3.70363 2.64337 1.87909 2.39883 2.59035 1.94154 1.92441 2.73540 2.68846 2.77829 2.71256 2.63946 2.06325 2.64276 2.68005 2.06503 1.89485 2.05704 2.09464 2.13150 2.10923 2.08222 2.09174 2.12597 2.12810 2.02911 2.09630 2.06738 2.11950 2.07168 2.06623 2.14527 2.09792 2.07539 2.10988 2.07658 2.10024 2.10637 2.09765 1.98461 2.20092 -0.00025 -3.14137 -0.00048 3.14099 -3.14145 0.00002 3.14151 0.00004 -0.00004 -3.14152 0.00009 -3.14149 -3.14154 0.00007 3.14104 -0.00005 -0.00051 3.14159 -0.00001 3.14154 3.14147 -0.00017 3.14113 -0.00010 -0.00048 3.14148 -3.14147 0.00023 0.00017 -3.14132 -3.14126 0.00023 -0.00003 3.14146 0.00000 -0.00001 -0.00016 -0.00008 0.00008 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00005 -0.00002 -0.00003 0.00018 -0.00012 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -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 -0.00010 0.00001 0.00016 -0.00003 -0.00007 -0.00004 -0.00009 0.00003 -0.00009 -0.00003 0.00012 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00008 0.00025 0.00016 -0.00041 0.00004 -0.00004 0.00000 0.00002 -0.00009 0.00007 -0.00005 -0.00001 0.00005 0.00012 0.00001 -0.00013 0.00003 -0.00001 -0.00002 0.00008 0.00000 -0.00009 0.00022 -0.00028 0.00005 0.00015 -0.00017 -0.00003 -0.00003 0.00006 0.00007 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00017 -0.00018 0.00018 -0.00017 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00009 -0.00043 -0.00012 0.00007 0.00005 0.00014 -0.00001 0.00009 0.00007 -0.00008 0.00012 -0.00004 0.00004 -0.00008 0.00009 0.00003 0.00008 -0.00026 0.00013 0.00014 -0.00014 0.00022 -0.00007 -0.00001 -0.00002 0.00004 0.00019 -0.00002 -0.00017 -0.00014 0.00018 -0.00004 0.00004 0.00011 -0.00016 0.00011 -0.00006 -0.00005 0.00039 -0.00011 -0.00028 0.00008 -0.00018 0.00037 0.00049 -0.00017 -0.00005 0.00021 0.00010 0.00026 0.00015 -0.00008 0.00000 -0.00013 -0.00005 0.00040 0.00013 0.00045 0.00018 -0.00008 -0.00018 0.00003 -0.00006 0.00007 0.00002 -0.00002 -0.00007 -0.00009 -0.00007 0.00001 0.00002 -0.00003 -0.00005 0.00002 0.00000 -0.00008 -0.00008 -0.00027 -0.00014 0.00001 0.00001 0.00005 0.00002 0.00000 0.00003 0.00004 0.00013 -0.00002 0.00006 -0.00007 0.00010 0.00005 0.00000 -0.00001 0.00028 -0.00027 -0.00010 0.00017 -0.00007 0.00000 -0.00011 0.00011 0.00015 -0.00003 -0.00011 -0.00002 0.00019 -0.00017 0.00008 0.00010 -0.00018 0.00020 -0.00006 -0.00014 0.00061 -0.00039 -0.00022 0.00023 -0.00035 0.00034 0.00046 -0.00010 0.00002 0.00024 0.00012 0.00029 0.00018 -0.00010 0.00000 -0.00016 -0.00006 0.00057 -0.00005 0.00062 0.00001 -0.00010 -0.00019 0.00001 -0.00007 0.00009 0.00003 -0.00002 -0.00007 -0.00008 -0.00007 0.00000 0.00002 -0.00003 -0.00005 0.00002 0.00001 3.71372 3.70355 2.64310 1.87895 2.39883 2.59036 1.94158 1.92442 2.73540 2.68850 2.77833 2.71270 2.63943 2.06330 2.64269 2.68015 2.06509 1.89485 2.05703 2.09493 2.13122 2.10913 2.08239 2.09166 2.12598 2.12799 2.02922 2.09645 2.06735 2.11939 2.07166 2.06643 2.14510 2.09799 2.07549 2.10970 2.07678 2.10018 2.10623 2.09827 1.98422 2.20070 -0.00002 3.14147 -0.00014 3.14145 -3.14155 0.00004 -3.14143 0.00016 0.00025 -3.14134 -0.00001 -3.14149 3.14149 0.00001 -3.14157 -0.00009 0.00011 3.14159 -0.00012 3.14135 3.14148 -0.00024 3.14121 -0.00007 -0.00050 3.14140 -3.14155 0.00017 0.00017 -3.14130 -3.14129 0.00018 -0.00001 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000039 0.001131 0.000331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959411e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 10 11 9 10 12 17 12 7 15 16 7 8 12 9 10 13 11 11 14 1.9653 1.9599 1.3988 0.9944 1.2694 1.3708 1.0274 1.0184 1.4475 1.4227 1.4702 1.4354 1.3967 1.0918 1.3985 1.4182 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 12 7 7 15 7 7 8 5 5 6 6 6 10 1 1 7 2 2 8 9 9 10 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 15 16 16 8 12 12 6 9 9 10 13 13 7 11 11 8 11 11 10 14 14 4 6 6 108.5669 117.86 120.0142 122.1258 120.8501 119.3023 119.8476 121.8094 121.9312 116.2594 120.1092 118.4522 121.4386 118.6988 118.3864 122.9148 120.2018 118.911 120.8872 118.9794 120.3347 120.6859 120.1868 113.7098 126.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D32 D33 17 17 15 15 16 16 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 6 6 13 13 1 1 7 7 2 2 8 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 6 6 9 6 9 5 9 5 9 10 13 10 13 3 4 3 4 1 11 1 11 2 11 2 11 10 14 10 14 9 14 9 -0.0141 180.0129 -0.0276 179.9654 -179.9918 0.0012 -180.0045 0.0022 -0.0023 -179.9956 0.0052 -179.9938 180.003 0.0039 -180.0314 -0.0026 -0.0293 179.9996 -0.0006 179.9969 179.9927 -0.0098 179.9734 -0.0055 -0.0276 179.9935 -179.9927 0.0132 0.0097 -179.9843 -179.981 0.013 -0.0018 -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|-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 0 289.88839999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s6;s1s7;s2s8;s9s10;s3s4s6;s8;s11;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.714007 0.000000 6.505291 5.280252 0.000000 5.599402 6.503672 2.233281 0.000000 2.986293 6.083982 4.261015 2.752974 0.000000 4.169063 4.182174 2.361310 2.416034 2.450513 0.000000 2.833846 4.719663 3.688055 2.949905 1.365115 1.427919 0.000000 4.686168 2.856055 2.702794 3.647937 3.719791 1.411044 2.454290 0.000000 1.891901 4.148065 4.809157 4.374576 2.418379 2.450435 1.433554 2.795303 0.000000 4.175592 1.899213 4.088548 4.834819 4.185013 2.427948 2.820484 1.385979 2.402945 0.000000 2.867821 2.862084 4.982815 5.144633 3.687974 2.831959 2.459384 2.437225 1.378120 1.412060 0.000000 5.330303 5.336909 1.375779 1.220008 2.898139 1.458671 2.501330 2.488312 3.794884 3.760176 4.290608 0.000000 5.784935 2.986261 2.309312 3.904620 4.607003 2.162433 3.441877 1.099012 3.894300 2.168421 3.438738 2.685171 0.000000 3.012447 2.967966 6.045092 6.227689 4.574000 3.927850 3.455917 3.425628 2.156921 2.179733 1.095971 5.386459 4.339194 0.000000 3.997776 6.683150 3.916922 2.014883 1.024357 2.670216 2.078893 4.067719 3.353137 4.802080 4.530124 2.557331 4.781826 5.485122 0.000000 2.511468 6.667456 5.270033 3.676967 1.009026 3.378685 2.095852 4.547851 2.656214 4.795128 4.028898 3.906241 5.503390 4.743860 1.728997 0.000000 7.296229 6.242688 0.997903 2.334512 4.814398 3.240629 4.462493 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-0.22394 0.05262 -0.33684 0.02113 0.41474 0.20117 -0.24401 -0.44397 -0.25278 -0.30560 -0.08837 0.50831 -0.51010 -0.03508 0.00915 -0.00366 -0.00541 0.00262 -0.00400 -0.01279 0.00417 -0.00103 -0.00156 -0.02697 0.01722 0.00039 -0.00004 -0.00004 -0.00140 0.00032 0.00044 0.00046 0.00024 0.00133 0.00078 0.01005 -0.00607 -0.00168 -0.00711 0.00168 0.00753 -0.01602 -0.00422 -0.04371 -0.05469 0.05633 -0.01820 0.06330 -0.03352 -0.01276 -0.02527 -0.00013 0.03633 0.03047 0.00002 0.04635 -0.07085 -0.05041 -0.00003 0.00000 -0.00001 0.01270 -0.00050 0.00002 -0.02160 -0.00001 0.00001 -0.00012 -0.05582 0.00008 0.03741 -0.00024 -0.49680 1.20856 0.00059 0.32783 0.14514 0.00023 0.25552 0.13132 0.00031 -0.18554 0.36512 -0.41328 -0.55155 0.52636 -0.17265 0.17253 -0.38988 -0.21866 -0.00062 -0.54883 -0.20049 0.00001 -0.25231 0.07183 -0.00023 -0.00018 0.01599 -0.33371 -0.10327 -0.02112 0.38734 0.00572 0.23855 -0.07252 0.02124 0.00021 0.16619 0.00095 0.37894 0.00044 0.34428 0.37853 0.00227 -0.03213 0.00030 0.03673 -0.07080 0.01500 0.04258 -0.00025 -0.21506 0.14639 -0.42914 0.21566 0.00477 1.63387 0.09172 0.81911 0.44614 0.22935 0.55681 -0.34199 0.40750 0.77616 -0.19928 -0.62181 -0.30141 -0.33026 -0.11956 -0.24246 -0.02146 -0.18583 0.31210 -0.17503 -0.03525 -0.02571 0.06316 -0.01482 0.05957 0.04309 0.01129 -0.02113 0.00339 -0.00607 -0.00183 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21270 0.79726 1.31099 1.00640 1.36211 0.46382 0.21203 0.54539 0.01778 0.00917 0.02037 1.21260 0.79369 1.22888 1.08091 1.36318 0.40533 0.27912 0.55046 0.02140 0.01438 0.01984 1.13228 0.85947 0.94698 0.88270 1.07513 1.12194 1.27373 0.30033 0.33488 0.51778 1.13242 0.85927 0.96585 0.84927 1.18577 1.18904 1.04478 0.32184 0.33653 0.38757 1.15903 0.83132 0.81610 0.76338 1.01559 0.97141 1.17691 0.26164 0.16195 0.52191 1.17419 0.81399 0.74739 0.40768 0.88408 0.90955 0.87050 -0.02377 -0.17241 0.26101 1.17438 0.81389 0.76631 0.31849 0.90533 0.88506 0.78350 -0.17792 -0.11262 0.15431 1.17436 0.81394 0.75356 0.55730 0.91829 0.95606 0.74950 -0.04198 0.15952 0.19422 1.17435 0.81399 0.73511 0.70573 0.89842 0.81535 0.88075 0.06715 0.03195 0.30301 1.17437 0.81406 0.73785 0.66650 0.89891 0.82649 0.86152 0.01159 -0.01740 0.28733 1.17437 0.81400 0.75752 0.50411 0.96097 0.89906 0.76591 0.17928 -0.08484 0.18728 1.17452 0.81385 0.80509 0.17417 0.93926 0.80096 0.75155 0.13998 0.08608 0.16405 0.50452 0.20307 0.50814 0.22459 0.47410 0.15452 0.49105 0.19343 0.46721 0.14282 -1.2154 1.1487 0.0252 1.6725 -83.8311 -81.6855 -90.5127 5.5099 -0.2550 -0.1764 1.5120 3.6577 -5.1696 5.5099 -0.2550 -0.1764 -137.3067 27.3323 -4.5492 -59.8698 -25.8072 -1.2278 -46.3140 -2.5385 -1.0627 0.9087 -2006.4769 -1929.3567 -108.9096 164.4201 18.9239 28.2271 4.0265 24.9093 3.9501 -645.9820 -384.2376 -385.6010 -3.2217 5.5101 15.4430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.88839999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s6;s1s7;s2s8;s9s10;s3s4s6;s8;s11;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.796820 0.000000 6.652218 5.377573 0.000000 5.696501 6.619492 2.313811 0.000000 3.154347 6.196294 4.281767 2.681821 0.000000 4.272026 4.259144 2.402511 2.443828 2.462916 0.000000 2.938029 4.825597 3.739085 2.936190 1.370753 1.447511 0.000000 4.777955 2.923376 2.741129 3.697115 3.755223 1.422673 2.496260 0.000000 1.965262 4.230763 4.848907 4.362991 2.453725 2.448331 1.435428 2.812905 0.000000 4.235391 1.959877 4.137653 4.880852 4.236570 2.443060 2.865828 1.396741 2.426721 0.000000 2.903665 2.922331 5.029913 5.164886 3.740529 2.838500 2.489549 2.448676 1.398487 1.418222 0.000000 5.454331 5.419129 1.398809 1.269404 2.891950 1.470207 2.517915 2.503495 3.801806 3.784043 4.308664 0.000000 5.869729 3.048962 2.339679 3.962448 4.626213 2.167060 3.472974 1.091824 3.904596 2.175728 3.446110 2.693073 0.000000 2.989819 3.024605 6.092416 6.240171 4.618636 3.931267 3.474141 3.438688 2.166465 2.187992 1.092769 5.401431 4.352206 0.000000 4.177281 6.744585 3.870397 1.882155 1.027417 2.633584 2.061750 4.047309 3.366710 4.805922 4.548829 2.492517 4.740030 5.502434 0.000000 2.646899 6.756940 5.299591 3.621762 1.018352 3.383224 2.076658 4.570464 2.660701 4.824708 4.053682 3.910269 5.514788 4.757991 1.790363 0.000000 7.404025 6.351010 0.994372 2.358786 4.772080 3.249417 4.466050 3.731339 5.685906 5.128056 5.976076 1.957351 3.303392 7.049609 4.169864 5.780247 0.000000 0.4752169 0.3259788 0.1933493 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= 131 131 131 131 131 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 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= 3240 NPrTT= 16168 LenC2= 3141 LenP2D= 11268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 4.74D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -500.911382382266 -500.914192576170 -0.002810193904 -501.072395355015 -0.158202778846 -501.057912425866 0.014482929150 -501.121825321583 -0.063912895717 -501.126573845766 -0.004748524183 -501.126843308835 -0.000269463068 -501.126929902071 -0.000086593236 -501.126932006853 -0.000002104782 -501.126932364655 -0.000000357802 -501.126932398500 -0.000000033845 -501.126932404326 -0.000000005826 -501.126932404800 -0.000000000474 -501.126932404833 -0.000000000033 -501.126932404829 0.000000000004 -501.126932405 15 4.816706492147e+02 -2.387535369993e+03 7.912196220979e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779723. IVT= 72440 IEndB= 72440 NGot= 402653184 MDV= 364049714 LenX= 364049714 LenY= 364031849 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.78166587e-01 4.51941138e-01 9.92611321e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.018910075 0.022020301 -0.000650507 0.013597841 -0.018766565 -0.000280025 -0.003451408 -0.029956280 0.000260243 -0.040067110 0.059212388 0.000832836 -0.022576542 0.003422456 0.000544771 0.004142731 0.001594429 -0.000117553 0.001561400 0.008307962 -0.000040197 -0.007287030 -0.011929423 0.000271429 -0.018241205 -0.005555737 0.000537143 -0.002518922 0.007965420 0.000015287 0.013634242 -0.006578669 -0.000371089 0.026837340 -0.036155807 -0.000577030 0.001955067 0.004471775 -0.000081710 -0.001747554 0.000374102 0.000056735 0.000275776 -0.007024057 0.000053250 0.009625993 0.003948788 -0.000275191 0.005349305 0.004648916 -0.000178390 0.059212388 0.014776653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.137311481725 -501.137392957784 -0.000081476059 -501.137392734266 0.000000223518 -501.137393386384 -0.000000652118 -501.137393551780 -0.000000165396 -501.137393583812 -0.000000032032 -501.137393584872 -0.000000001060 -501.137393584906 -0.000000000035 -501.137393584939 -0.000000000033 -501.137393584944 -0.000000000005 -501.137393585 10 4.811343437712e+02 -2.372144465689e+03 7.837982451091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779723. IVT= 72440 IEndB= 72440 NGot= 402653184 MDV= 364049714 LenX= 364049714 LenY= 364031849 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 V V V V V V V V V V V -18.823485 -18.781414 -14.029220 -10.054388 -9.995931 -9.981811 -9.972550 -9.949910 -9.948249 -9.938279 -1.030616 -0.948493 -0.877321 -0.813770 -0.780110 -0.755546 -0.714279 -0.675419 -0.630079 -0.580032 -0.553705 -0.506065 -0.495333 -0.473529 -0.447866 -0.425964 -0.417877 -0.411868 -0.403980 -0.377142 -0.366481 -0.352434 -0.341593 -0.324648 -0.299473 -0.287398 -0.279947 -0.263010 -0.261901 -0.252343 -0.246346 -0.200403 -0.105464 -0.076317 -0.050320 -0.043187 -0.018498 0.022524 0.031242 0.039231 0.040837 0.046786 0.056878 0.057329 0.092346 0.098492 0.117192 0.124350 0.154202 0.159987 0.165921 0.188992 0.189708 0.226984 0.236727 0.250187 0.264988 0.269255 0.296780 0.316167 0.332240 0.340742 0.341949 0.348336 0.351387 0.360658 0.372891 0.383944 0.393991 0.395481 0.402026 0.412576 0.422787 0.439280 0.443476 0.445783 0.463343 0.468609 0.471825 0.489943 0.525857 0.546483 0.548911 0.589108 0.595279 0.614415 0.644308 0.674171 0.702127 0.722777 0.751637 0.768709 0.809693 0.826608 0.852983 0.900971 0.925152 0.961610 0.969461 0.979624 1.037201 1.084661 1.111219 1.115114 1.180128 1.257820 1.372930 1.429106 1.580423 1.706986 7.287693 8.137481 22.228325 22.464843 22.521268 22.574540 22.648771 22.663270 22.752347 31.487310 41.449343 41.529542 29.116145 29.117298 22.045324 15.957038 15.956179 15.956423 15.956913 15.953765 15.954297 15.953618 2.493823 2.810882 1.815744 1.444930 0.824792 1.037394 1.374921 1.563497 1.716848 1.514951 1.708877 1.335216 1.481115 1.694989 1.771404 1.345581 1.382732 1.890799 1.368773 1.198156 1.552442 1.786441 1.529201 1.072498 1.076285 2.261407 0.774947 0.836760 0.997278 2.394240 1.102540 1.440708 1.814122 1.471141 1.628689 1.431082 1.907504 0.742536 1.253125 0.270411 0.395165 0.354929 0.236665 0.410200 1.925259 1.186505 1.590952 1.941016 1.902830 1.796967 1.255161 1.585901 1.314968 1.300337 1.657622 1.221661 1.516187 1.217506 1.295044 1.327163 1.480702 1.445297 2.228708 2.039919 1.402090 1.530751 2.098750 1.821509 2.110414 1.506592 2.196238 2.340477 1.338496 1.767356 1.294267 1.724124 2.308037 1.046257 1.574050 1.677586 2.356324 2.584827 1.743336 2.466823 2.831908 2.448365 2.679512 2.502939 2.258268 2.391115 2.205763 2.619912 2.841315 2.501851 2.518615 2.826521 2.953331 2.964177 3.018037 2.885926 3.004651 2.983908 2.902861 3.065367 2.632233 2.690510 2.922000 3.567453 4.866590 5.202792 3.332079 3.538914 57.401362 57.399778 57.395324 57.404528 57.391586 57.393009 57.380986 80.071349 105.853141 105.841241 4.811343437712D+02 PT682S 2017-11-28T00:52:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O N C C C C C C C H H H H H 0.041981 0.030204 -0.445230 -0.272350 -0.679244 0.127787 0.489248 -0.234769 -0.425803 -0.261213 -0.157662 0.150498 0.292406 0.267272 0.371378 0.315526 0.389972 0.00000 -9.98181 -9.97255 -9.94991 -9.94825 -9.93828 -1.03062 -0.94849 -0.87732 -0.81377 -0.78011 -0.75555 -0.71428 -0.67542 -0.63008 -0.58003 -0.55370 -0.50606 -0.49533 -0.47353 -0.44787 -0.42596 -0.41788 -0.41187 -0.40398 -0.37714 -0.36648 -0.35243 -0.34159 -0.32465 -0.29947 -0.28740 -0.27995 -0.26301 -0.26190 -0.25234 -0.24635 -0.20040 -0.10546 -0.07632 -0.05032 -0.04319 -0.01850 0.02252 0.03124 0.03923 0.04084 0.04679 0.05688 0.05733 0.09235 0.09849 0.11719 0.12435 0.15420 0.15999 0.16592 0.18899 0.18971 0.22698 0.23673 0.25019 0.26499 0.26926 0.29678 0.31617 0.33224 0.34074 0.34195 0.34834 0.35139 0.36066 0.37289 0.38394 0.39399 0.39548 0.40203 0.41258 0.42279 0.43928 0.44348 0.44578 0.46334 0.46861 0.47182 0.48994 0.52586 0.54648 0.54891 0.58911 0.59528 0.61442 0.64431 0.67417 0.70213 0.72278 0.75164 0.76871 0.80969 0.82661 0.85298 0.90097 0.92515 0.96161 0.96946 0.97962 1.03720 1.08466 1.11122 1.11511 1.18013 1.25782 1.37293 1.42911 1.58042 1.70699 7.28769 8.13748 22.22833 22.46484 22.52127 22.57454 22.64877 22.66327 22.75235 31.48731 41.44934 41.52954 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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|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|V|V|V|V|V|V|V|V|V|V|V -18.82348 -18.78141 -14.02922 -10.05439 -9.99593 -9.98181 -9.97255 -9.94991 -9.94825 -9.93828 -1.03062 -0.94849 -0.87732 -0.81377 -0.78011 -0.75555 -0.71428 -0.67542 -0.63008 -0.58003 -0.55370 -0.50606 -0.49533 -0.47353 -0.44787 -0.42596 -0.41788 -0.41187 -0.40398 -0.37714 -0.36648 -0.35243 -0.34159 -0.32465 -0.29947 -0.28740 -0.27995 -0.26301 -0.26190 -0.25234 -0.24635 -0.20040 -0.10546 -0.07632 -0.05032 -0.04319 -0.01850 0.02252 0.03124 0.03923 0.04084 0.04679 0.05688 0.05733 0.09235 0.09849 0.11719 0.12435 0.15420 0.15999 0.16592 0.18899 0.18971 0.22698 0.23673 0.25019 0.26499 0.26926 0.29678 0.31617 0.33224 0.34074 0.34195 0.34834 0.35139 0.36066 0.37289 0.38394 0.39399 0.39548 0.40203 0.41258 0.42279 0.43928 0.44348 0.44578 0.46334 0.46861 0.47182 0.48994 0.52586 0.54648 0.54891 0.58911 0.59528 0.61442 0.64431 0.67417 0.70213 0.72278 0.75164 0.76871 0.80969 0.82661 0.85298 0.90097 0.92515 0.96161 0.96946 0.97962 1.03720 1.08466 1.11122 1.11511 1.18013 1.25782 1.37293 1.42911 1.58042 1.70699 7.28769 8.13748 22.22833 22.46484 22.52127 22.57454 22.64877 22.66327 22.75235 31.48731 41.44934 41.52954 0.00000 0.00004 -0.00004 -0.00025 -0.00020 0.00032 -0.00017 -0.00024 -0.00013 -0.00019 0.00054 0.00277 0.07700 0.12660 0.45357 0.11976 0.28054 -0.14657 -0.00914 -0.13922 -0.05095 0.06259 -0.03812 0.06466 -0.01924 -0.02822 0.00001 0.04636 0.10099 0.00003 0.01075 -0.03505 0.02866 -0.00001 0.00000 0.00000 0.00691 -0.00363 0.00000 -0.00023 -0.00001 0.00000 0.00004 -0.15955 -0.00030 0.12015 0.00000 -0.00642 -0.01697 -0.00017 -0.03121 -0.01906 0.00014 0.00840 0.00006 0.06466 0.02044 -0.03290 -0.02846 0.06573 0.00751 0.06080 -0.04279 0.06038 -0.07116 0.00004 0.02612 0.03760 -0.00004 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0.00173 0.29058 0.10447 0.00470 0.27986 0.00099 0.14272 -0.44080 -0.47039 0.53239 0.02032 -0.29648 0.04346 0.44208 -0.45236 -0.37913 0.00039 -0.27062 -0.44698 0.00002 -0.23722 0.02706 -0.00039 0.05221 -0.37998 0.00067 -0.26485 0.10038 -0.33491 -0.36698 -0.00316 -0.05260 0.13497 0.00015 -0.11353 0.00044 0.30748 -0.46750 -0.00068 0.40028 0.00008 0.01178 0.06194 0.00021 -0.16252 0.10978 0.05267 0.00008 0.13500 0.06452 -0.46824 0.15181 0.00187 -1.52877 0.60016 0.68708 -0.46932 0.30214 0.60530 -0.23754 0.61939 0.69067 -0.24107 -0.51230 -0.57836 -0.29776 -0.11857 -0.23347 -0.02970 -0.16494 0.32135 -0.19126 -0.02453 -0.02695 0.06932 -0.01969 0.05585 -0.04439 0.00399 -0.02244 0.00252 -0.01013 -0.00244 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21477 0.78925 1.27878 1.01709 1.36277 0.46407 0.24434 0.55551 0.01803 0.00977 0.02120 1.21440 0.78755 1.21964 1.07481 1.36325 0.41265 0.29340 0.55761 0.02106 0.01436 0.02056 1.13234 0.85940 0.95186 0.89305 1.06851 1.10653 1.27495 0.29129 0.34232 0.51644 1.13250 0.85921 0.96808 0.87338 1.18626 1.14814 1.04823 0.35345 0.33291 0.40610 1.15906 0.83130 0.81779 0.77203 1.01779 0.96534 1.16863 0.24964 0.17260 0.51447 1.17423 0.81402 0.74641 0.43064 0.87519 0.90080 0.86622 -0.03317 -0.16037 0.26626 1.17440 0.81392 0.76602 0.33605 0.90041 0.88289 0.77924 -0.17455 -0.10730 0.15994 1.17438 0.81396 0.75510 0.56285 0.91389 0.95499 0.74639 -0.03084 0.15330 0.19805 1.17444 0.81400 0.73594 0.71528 0.88381 0.78814 0.87514 0.03125 0.08073 0.29638 1.17445 0.81406 0.73877 0.67362 0.88426 0.80947 0.85423 0.01136 -0.00337 0.28093 1.17440 0.81402 0.75990 0.51345 0.96157 0.89059 0.75980 0.18255 -0.09339 0.19455 1.17462 0.81388 0.80280 0.22899 0.92220 0.78579 0.73735 0.13404 0.07216 0.17418 0.50714 0.19872 0.50853 0.21871 0.46727 0.15336 0.48725 0.19199 0.47042 0.13848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O N C C C C C C C H H H H H 0.024420 0.020697 -0.436701 -0.308269 -0.668646 0.119768 0.468985 -0.242063 -0.395112 -0.237777 -0.157438 0.154000 0.294142 0.272759 0.379379 0.320755 0.391102 0.00000 -5.05474047e-01 3.69535206e-01 1.18900968e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2848 0.9393 0.0302 1.5918 -84.1965 -82.8989 -91.0682 5.6287 -0.2587 -0.1747 1.8580 3.1556 -5.0136 5.6287 -0.2587 -0.1747 -144.2821 25.3829 -4.4076 -60.2721 -25.8038 -1.1944 -48.6427 -2.6364 -1.0584 0.8928 -2090.3965 -1997.4474 -110.2515 166.7526 19.7026 26.5629 4.2515 26.1682 4.1223 -672.3315 -401.7661 -396.7812 -3.2658 5.9406 15.2018 0 -501.1373936 5.764E-9 6.394E-5 1.3814017,2.3461202,-3.7275219,4.1847829,-0.1923344,-0.1298936 C01 [X(C7H5Br2N1O2)] -0.505474 0.3695352 0.0118901 @ -0.000006021 -0.000001658 -0.000000689 -0.000011698 -0.000001784 -0.000001100 0.000078593 0.000109216 0.000016995 0.000021604 0.000133072 0.000019018 0.000086670 -0.000013691 -0.000008845 -0.000057273 0.000014665 0.000018124 -0.000036401 -0.000052501 0.000001915 0.000019495 0.000067071 0.000005621 0.000126729 0.000035660 -0.000006051 0.000026564 -0.000123394 -0.000001000 -0.000105712 0.000058617 0.000003166 -0.000175282 -0.000244709 -0.000056627 -0.000010221 -0.000022889 0.000000377 0.000017581 -0.000010748 -0.000001708 -0.000025222 0.000010558 0.000008367 -0.000024290 0.000027484 0.000001051 0.000074885 0.000015030 0.000001386 289.88839999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s6;s1s7;s2s8;s9s10;s3s4s6;s8;s11;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000219491 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5Br2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.88839999999993 0 1 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s6;s1s7;s2s8;s9s10;s3s4s6;s8;s11;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2721.inp" -scrdir="/scratch/" chk=000219491-Freq.chk nprocshared=4 mem=3GB #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 000219491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 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| 0.000196 0.000071 0.002180 0.000742 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.746627e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.0745010208 132 298 132 42 42 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 0 289.88839999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s6;s1s7;s2s8;s9s10;s3s4s6;s8;s11;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.796820 0.000000 6.652217 5.377573 0.000000 5.696501 6.619493 2.313811 0.000000 3.154347 6.196294 4.281766 2.681821 0.000000 4.272025 4.259144 2.402511 2.443828 2.462915 0.000000 2.938028 4.825597 3.739084 2.936190 1.370753 1.447510 0.000000 4.777954 2.923376 2.741129 3.697115 3.755222 1.422673 2.496259 0.000000 1.965261 4.230764 4.848906 4.362991 2.453724 2.448330 1.435427 2.812905 0.000000 4.235391 1.959877 4.137653 4.880852 4.236571 2.443061 2.865828 1.396741 2.426722 0.000000 2.903665 2.922331 5.029913 5.164887 3.740529 2.838499 2.489548 2.448676 1.398487 1.418222 0.000000 5.454331 5.419130 1.398809 1.269404 2.891950 1.470207 2.517916 2.503495 3.801807 3.784044 4.308664 0.000000 5.869729 3.048962 2.339678 3.962449 4.626213 2.167060 3.472974 1.091824 3.904596 2.175728 3.446110 2.693073 0.000000 2.989819 3.024605 6.092415 6.240171 4.618636 3.931267 3.474140 3.438688 2.166465 2.187991 1.092768 5.401431 4.352206 0.000000 4.177281 6.744585 3.870397 1.882155 1.027417 2.633584 2.061751 4.047309 3.366710 4.805922 4.548829 2.492517 4.740030 5.502434 0.000000 2.646899 6.756941 5.299591 3.621762 1.018352 3.383223 2.076659 4.570464 2.660702 4.824709 4.053683 3.910270 5.514789 4.757991 1.790363 0.000000 7.404024 6.351010 0.994372 2.358785 4.772079 3.249417 4.466050 3.731339 5.685905 5.128057 5.976076 1.957350 3.303392 7.049608 4.169863 5.780246 0.000000 C7H5Br2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.88839999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s6;s1s7;s2s8;s9s10;s3s4s6;s8;s11;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;; 0.4752170 0.3259788 0.1933493 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= 3240 NPrTT= 16168 LenC2= 3141 LenP2D= 11268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 4.74D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 132 132 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -500.930508405618 -500.904326733615 0.026181672002 -501.063048399980 -0.158721666364 -501.026169435943 0.036878964037 -501.120733648850 -0.094564212907 -501.136827513821 -0.016093864971 -501.137276191492 -0.000448677670 -501.137415579252 -0.000139387761 -501.137422713963 -0.000007134711 -501.137424272713 -0.000001558750 -501.137424353840 -0.000000081127 -501.137424380427 -0.000000026587 -501.137424382241 -0.000000001814 -501.137424382342 -0.000000000101 -501.137424382366 -0.000000000024 -501.137424382 15 4.811342850318e+02 -2.372144407909e+03 7.837981974741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779935. IVT= 72652 IEndB= 72652 NGot= 402653184 MDV= 364049502 LenX= 364049502 LenY= 364031637 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= 8778 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= 402652878 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712661. 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= 8778 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. 53 vectors produced by pass 0 Test12= 7.00D-15 1.85D-09 XBig12= 4.53D+02 1.12D+01. AX will form 53 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.00D-15 1.85D-09 XBig12= 1.39D+02 2.51D+00. 51 vectors produced by pass 2 Test12= 7.00D-15 1.85D-09 XBig12= 1.15D+00 2.67D-01. 51 vectors produced by pass 3 Test12= 7.00D-15 1.85D-09 XBig12= 1.73D-03 8.52D-03. 48 vectors produced by pass 4 Test12= 7.00D-15 1.85D-09 XBig12= 3.61D-07 7.70D-05. 12 vectors produced by pass 5 Test12= 7.00D-15 1.85D-09 XBig12= 3.58D-11 6.08D-07. 2 vectors produced by pass 6 Test12= 7.00D-15 1.85D-09 XBig12= 4.35D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 268 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.973 -1.378 159.249 0.003 -0.001 42.706 365.048 -8.730 301.432 0.031 -0.009 59.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT565S 2017-11-28T00:54:44.000+01:00 -18.82349 -18.78142 -14.02922 -10.05439 -9.99593 -9.98180 -9.97255 -9.94991 -9.94824 -9.93828 -1.03062 -0.94850 -0.87732 -0.81377 -0.78011 -0.75555 -0.71428 -0.67542 -0.63008 -0.58003 -0.55370 -0.50606 -0.49533 -0.47353 -0.44787 -0.42596 -0.41788 -0.41187 -0.40398 -0.37714 -0.36648 -0.35243 -0.34159 -0.32465 -0.29947 -0.28740 -0.27993 -0.26304 -0.26190 -0.25235 -0.24635 -0.20040 -0.10546 -0.07631 -0.05032 -0.04319 -0.01850 0.02252 0.03124 0.03926 0.04085 0.04679 0.05687 0.05732 0.09235 0.09849 0.11720 0.12436 0.15419 0.15999 0.16591 0.18897 0.18971 0.22693 0.23672 0.25021 0.26498 0.26925 0.29680 0.31615 0.33227 0.34071 0.34195 0.34831 0.35137 0.36061 0.37288 0.38394 0.39398 0.39547 0.40203 0.41256 0.42277 0.43933 0.44347 0.44584 0.46329 0.46860 0.47181 0.48996 0.52583 0.54648 0.54888 0.58911 0.59528 0.61443 0.64430 0.67414 0.70211 0.72279 0.75163 0.76873 0.80970 0.82661 0.85297 0.90096 0.92516 0.96164 0.96948 0.97964 1.03721 1.08465 1.11124 1.11508 1.18015 1.25782 1.37294 1.42908 1.58042 1.70698 7.28770 8.13751 22.22833 22.46484 22.52127 22.57454 22.64877 22.66327 22.75235 31.48731 41.44934 41.52953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O N C C C C C C C H H H H H 0.024492 0.020657 -0.436675 -0.308253 -0.668606 0.119718 0.468839 -0.241969 -0.395019 -0.237805 -0.157460 0.153948 0.294130 0.272760 0.379387 0.320741 0.391114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O N C C C C C C C 0.024492 0.020657 -0.045561 -0.308253 0.031523 0.119718 0.468839 0.052161 -0.395019 -0.237805 0.115301 0.153948 0.00000 -4.62852103e-01 4.22153691e-01 4.37071742e-04 1.78972965e+02 -1.37764616e+00 1.59248999e+02 3.17145003e-03 -1.38225860e-03 4.27060924e+01 -3.0252 -0.0006 -0.0005 -0.0003 5.4365 6.0134 65.2940 99.6965 116.8925 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 65.2874 99.6965 116.8923 125.7612 146.1480 184.7104 240.5435 279.9908 321.5245 330.7815 379.2481 417.3715 450.4974 531.2936 547.8332 548.0142 582.8378 618.3420 662.0880 689.7603 746.5316 779.4357 781.2117 842.1759 888.1135 924.5883 1015.6616 1060.1312 1101.8000 1144.7533 1248.1396 1309.0034 1328.7529 1381.3128 1399.8863 1468.6183 1522.7980 1564.4040 1619.9528 1631.1333 3178.3542 3193.6179 3400.1017 3536.1633 3621.6581 8.0070 12.0312 22.6345 6.8878 13.6035 4.4333 19.2416 9.6569 6.9783 5.6073 6.4443 6.5721 3.6839 1.1511 4.0959 3.1579 1.2598 5.0624 9.1211 7.5298 1.5959 6.1388 2.3089 6.6287 1.4162 1.3985 4.1031 1.9270 1.9090 2.0124 1.3034 2.5126 2.6863 6.0655 6.4868 3.6993 3.7631 4.8102 2.3257 3.4159 1.0933 1.0927 1.0549 1.0642 1.0960 0.0201 0.0705 0.1822 0.0642 0.1712 0.0891 0.6560 0.4460 0.4250 0.3615 0.5461 0.6745 0.4405 0.1914 0.7243 0.5588 0.2522 1.1404 2.3557 2.1107 0.5240 2.1973 0.8302 2.7700 0.6581 0.7044 2.4938 1.2760 1.3654 1.5538 1.1963 2.5366 2.7945 6.8187 7.4897 4.7010 5.1414 6.9360 3.5959 5.3547 6.5074 6.5660 7.1856 7.8406 8.4697 0.0302 0.0862 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